!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.049696922302246 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.407642718784438e-01 8.407642717743542e-01 1.04090e-10 1.38838e-09 2 1.774825140276444e-02 1.774825131495848e-02 8.78060e-11 1.15348e-09 3 2.539562294363482e-02 2.539562325568522e-02 3.12050e-10 1.17726e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.591289074360879e-01 -4.591289074969264e-01 6.08386e-11 1.94840e-09 2 3.882520830848896e-01 3.882520828593709e-01 2.25519e-10 2.54860e-09 3 7.650736572597086e-01 7.650736570806538e-01 1.79055e-10 2.74549e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.314989942968740e-01 1.314989942026059e-01 9.42680e-11 3.87072e-09 2 4.133539096994361e-01 4.133539109796757e-01 1.28024e-09 6.66399e-09 3 -3.259348779515326e-01 -3.259348748767277e-01 3.07480e-09 7.55669e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.387724201742256e-01 7.387724174491186e-01 2.72511e-09 1.03392e-07 * 2 7.684470745365481e-01 7.684470739629055e-01 5.73643e-10 2.09740e-09 3 6.862231834145407e-01 6.862231806637363e-01 2.75080e-09 1.68976e-08 * ----------------------------------------------------------------------------------------------------- 5 Al 1 2.513823497036834e-01 2.513823504560810e-01 7.52398e-10 2.61996e-09 2 4.455772919304861e-01 4.455772918939679e-01 3.65182e-11 2.75684e-09 3 7.434122792745362e-01 7.434122794575002e-01 1.82964e-10 1.79080e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -8.650752720357571e-01 -8.650752721682261e-01 1.32469e-10 2.44289e-09 2 2.102655238103044e-01 2.102655239586097e-01 1.48305e-10 2.56760e-09 3 8.008990142132523e-01 8.008990139008008e-01 3.12452e-10 5.66208e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 -4.214867028081174e-02 -4.214867082657976e-02 5.45768e-10 2.66742e-09 2 -1.614781155455529e+00 -1.614781154774837e+00 6.80692e-10 2.99534e-09 3 -2.286386642615766e+00 -2.286386642656799e+00 4.10330e-11 2.73160e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.118356574781506e+00 -2.118356576763998e+00 1.98249e-09 1.86867e-09 2 -1.481728943728169e+00 -1.481728943548459e+00 1.79710e-10 3.64580e-09 3 -6.973170086700020e-01 -6.973170081641549e-01 5.05847e-10 4.01739e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 2.186848131405379e-01 2.186848126447548e-01 4.95783e-10 5.83767e-09 2 -2.816601233017074e-01 -2.816601229217016e-01 3.80006e-10 3.66452e-09 3 4.518832041350978e-01 4.518832039798093e-01 1.55289e-10 4.03812e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.784676231189111e-01 -1.784676233764015e-01 2.57490e-10 1.06072e-09 2 -3.654133789051083e-01 -3.654133792799179e-01 3.74810e-10 4.80862e-09 3 4.147300288542229e-01 4.147300283992279e-01 4.54995e-10 1.87594e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -2.165868680788292e-01 -2.165868665821836e-01 1.49665e-09 2.37654e-09 2 -6.791436168318821e-01 -6.791436147547278e-01 2.07715e-09 4.29341e-09 3 2.806924900732595e-01 2.806924897349344e-01 3.38325e-10 4.94960e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 5.414252270057427e-01 5.414252265534147e-01 4.52328e-10 3.50468e-10 2 6.143598623696093e-01 6.143598619723216e-01 3.97288e-10 1.78115e-09 3 -1.168253392824553e+00 -1.168253392638164e+00 1.86389e-10 3.31610e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -5.335315499389102e-01 -5.335315481088767e-01 1.83003e-09 4.46401e-09 2 -7.495775340977440e-01 -7.495775337988815e-01 2.98862e-10 5.54704e-09 3 -2.317197745105785e+00 -2.317197746264462e+00 1.15868e-09 5.46807e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.231345325431866e-01 -6.231345314545522e-01 1.08863e-09 1.85810e-09 2 -5.343546189361285e-01 -5.343546188700653e-01 6.60632e-11 4.13814e-08 * 3 6.591669898802925e-01 6.591669899928525e-01 1.12560e-10 8.88296e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.497430979522981e+00 2.497430979083999e+00 4.38982e-10 5.16989e-09 2 9.296106111272262e-01 9.296106113221416e-01 1.94915e-10 2.12594e-09 3 6.772665710043927e-01 6.772665730260338e-01 2.02164e-09 1.91833e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.086169852503571e-01 4.086169852668479e-01 1.64908e-11 7.00447e-09 2 1.275026529052958e+00 1.275026529551898e+00 4.98941e-10 1.05881e-09 3 5.491730187284629e-01 5.491730183092147e-01 4.19248e-10 1.06052e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.835659928392911e-01 4.835659931518988e-01 3.12608e-10 2.19410e-09 2 5.770240838280671e-01 5.770240837728725e-01 5.51946e-11 6.01011e-08 * 3 -1.580663683711776e-01 -1.580663675845726e-01 7.86605e-10 3.39109e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.827687166395863e-01 2.827687139256602e-01 2.71393e-09 6.81531e-08 * 2 3.996256520322892e-01 3.996256524318804e-01 3.99591e-10 1.65996e-09 3 3.190144212169811e-01 3.190144232011579e-01 1.98418e-09 2.11056e-08 * ----------------------------------------------------------------------------------------------------- 19 Al 1 2.181714477508111e-01 2.181714478058635e-01 5.50525e-11 8.59346e-09 2 7.941544722824451e-01 7.941544721541700e-01 1.28275e-10 9.27291e-10 3 -5.722670556848850e-01 -5.722670556775372e-01 7.34779e-12 2.13959e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 8.864286043243860e-01 8.864286042482508e-01 7.61352e-11 7.04053e-09 2 7.665680284590916e-02 7.665680288650921e-02 4.06001e-11 2.87949e-09 3 -8.285222933089316e-01 -8.285222929891273e-01 3.19804e-10 7.79410e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.078914227548347e+00 -1.078914227499404e+00 4.89431e-11 3.12309e-10 2 7.991008321966110e-02 7.991008131855633e-02 1.90110e-09 5.65180e-09 3 5.669085699751173e-01 5.669085695961299e-01 3.78987e-10 2.58217e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.363760399257120e-01 7.363760402917146e-01 3.66003e-10 3.65933e-09 2 2.107907059329940e+00 2.107907059286340e+00 4.36007e-11 1.12831e-09 3 2.502135739211799e+00 2.502135739692131e+00 4.80332e-10 1.80705e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.135092751822429e-01 -8.135092751633504e-01 1.88926e-11 5.54522e-09 2 6.375137909294406e-01 6.375137902016601e-01 7.27781e-10 1.73444e-09 3 -6.482193839529815e-01 -6.482193837189191e-01 2.34062e-10 6.23740e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.298165553576909e-02 1.298165550998535e-02 2.57837e-11 2.36423e-09 2 9.469645841476398e-02 9.469645750391005e-02 9.10854e-10 1.02322e-08 3 -9.507157867699041e-01 -9.507157874441198e-01 6.74216e-10 6.87390e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.889070188335105e-01 -3.889070187510154e-01 8.24951e-11 1.30129e-09 2 -1.654586327197701e+00 -1.654586326598717e+00 5.98984e-10 1.67031e-08 * 3 1.483137340580674e+00 1.483137340445317e+00 1.35357e-10 2.86904e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -2.411582693567479e-01 -2.411582685950962e-01 7.61652e-10 2.92596e-10 2 6.905169124764406e-01 6.905169124554342e-01 2.10064e-11 3.29680e-09 3 -5.073050745623517e-01 -5.073050746404794e-01 7.81276e-11 1.86357e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.298580119882697e+00 1.298580119541138e+00 3.41559e-10 5.97710e-10 2 -2.033386256260870e+00 -2.033386255898707e+00 3.62162e-10 1.23485e-09 3 7.826372240069823e-02 7.826372127498253e-02 1.12572e-09 3.66555e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.293156371493277e-01 -6.293156373108647e-01 1.61537e-10 1.59525e-09 2 6.477172819279198e-01 6.477172824894264e-01 5.61507e-10 1.80506e-09 3 -5.870986295708699e-01 -5.870986294345824e-01 1.36288e-10 1.93488e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -3.970635778882867e-01 -3.970635749458400e-01 2.94245e-09 6.13268e-09 2 -2.889508696880470e-01 -2.889508685147890e-01 1.17326e-09 1.23230e-08 3 8.903319339740121e-01 8.903319338853585e-01 8.86536e-11 1.95367e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -7.878809902924666e-01 -7.878809895728177e-01 7.19649e-10 2.63782e-09 2 -5.178139894264361e-01 -5.178139911248978e-01 1.69846e-09 1.73115e-09 3 -1.481686804826313e-01 -1.481686804184052e-01 6.42261e-11 1.93435e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 -4.883821891137675e-01 -4.883821890578013e-01 5.59661e-11 5.17610e-09 2 -3.318398494479537e-01 -3.318398502848232e-01 8.36869e-10 8.30006e-09 3 -2.674821995375353e-01 -2.674821996010679e-01 6.35326e-11 5.81463e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 3.141125657075987e-01 3.141125655176504e-01 1.89948e-10 2.25351e-10 2 -6.351270710238243e-01 -6.351270710838407e-01 6.00164e-11 1.01796e-09 3 -4.307726477317759e-01 -4.307726471650516e-01 5.66724e-10 1.58332e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 2.37905e-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 = 3.542266845703125 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.741811485585651e-01 4.741811483201456e-01 2.38420e-10 7.35537e-10 2 5.982953660670994e-01 5.982953659970566e-01 7.00429e-11 4.20538e-09 3 9.087574921185598e-01 9.087574922917988e-01 1.73239e-10 4.88242e-08 * ----------------------------------------------------------------------------------------------------- 2 Co 1 1.047815993655946e+00 1.047815993546089e+00 1.09857e-10 1.68723e-09 2 1.542685690806378e+00 1.542685690718027e+00 8.83513e-11 1.07078e-07 * 3 -9.348687722515286e-01 -9.348687726769290e-01 4.25400e-10 6.79838e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.374823383756603e+00 -1.374823383614596e+00 1.42007e-10 6.56256e-09 2 -1.111986491348447e+00 -1.111986491272683e+00 7.57638e-11 6.17628e-09 3 9.994957039908954e-01 9.994957037364313e-01 2.54464e-10 3.68715e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.563284250037339e+00 -1.563284250363654e+00 3.26315e-10 6.14967e-09 2 -1.531374327406001e+00 -1.531374327495450e+00 8.94484e-11 2.67585e-09 3 5.574890182525515e-01 5.574890185912121e-01 3.38661e-10 2.29728e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.519834597219061e-01 -1.519834592601982e-01 4.61708e-10 2.52943e-09 2 -1.070582844805602e-01 -1.070582885731871e-01 4.09263e-09 3.42774e-09 3 -1.161316802127760e+00 -1.161316801584816e+00 5.42944e-10 5.47762e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 -3.604829496312082e-01 -3.604829491009041e-01 5.30304e-10 3.58402e-09 2 6.128751583701761e-01 6.128751584007097e-01 3.05336e-11 1.95687e-09 3 5.015941658349510e-01 5.015941655873259e-01 2.47625e-10 2.99157e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.616188725561319e-01 -1.616188725987062e-01 4.25743e-11 7.69975e-09 2 9.080012388917615e-01 9.080012385532793e-01 3.38482e-10 6.19756e-09 3 1.070381371520507e+00 1.070381371456658e+00 6.38498e-11 1.29112e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 1.112367820065085e-01 1.112367824652808e-01 4.58772e-10 1.87096e-07 * 2 8.851732348623315e-01 8.851732330420423e-01 1.82029e-09 4.38329e-09 3 1.241056457881391e+00 1.241056457619284e+00 2.62107e-10 1.51657e-07 * ----------------------------------------------------------------------------------------------------- 9 Co 1 8.915919656473343e-01 8.915919653277449e-01 3.19589e-10 4.81169e-09 2 8.580585931712008e-01 8.580585955931552e-01 2.42195e-09 4.76677e-09 3 6.682511662020405e-01 6.682511641686366e-01 2.03340e-09 1.68548e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 -5.101716685702772e-01 -5.101716712774671e-01 2.70719e-09 1.45583e-09 2 -5.731873958412620e-01 -5.731873946449773e-01 1.19628e-09 7.81526e-09 3 1.529217080454077e+00 1.529217080576456e+00 1.22380e-10 1.90104e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 8.501607708633385e-01 8.501607725062341e-01 1.64290e-09 1.30886e-08 2 2.290641230356381e+00 2.290641230119177e+00 2.37204e-10 7.25911e-09 3 -7.499305092202180e-01 -7.499305090433761e-01 1.76842e-10 3.76376e-08 * ----------------------------------------------------------------------------------------------------- 12 Co 1 1.739348112226630e+00 1.739348112789538e+00 5.62908e-10 5.13759e-09 2 -2.081429937143759e+00 -2.081429937046519e+00 9.72395e-11 1.12959e-09 3 3.595209754884320e-01 3.595209754609013e-01 2.75307e-11 3.36271e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 5.282514717152683e-01 5.282514739141678e-01 2.19890e-09 4.33552e-09 2 -5.787824911124535e-01 -5.787824900476047e-01 1.06485e-09 1.33902e-08 3 1.627038667934817e+00 1.627038668080449e+00 1.45633e-10 2.43864e-08 ----------------------------------------------------------------------------------------------------- 14 Co 1 -9.225611409638115e-01 -9.225611409839869e-01 2.01754e-11 2.06163e-10 2 -7.562141470866121e-01 -7.562141463112982e-01 7.75314e-10 3.90489e-09 3 4.906910248802475e-01 4.906910247056570e-01 1.74591e-10 3.34651e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 -1.104781618519857e+00 -1.104781617936730e+00 5.83127e-10 2.81219e-09 2 -1.351254212727072e+00 -1.351254212459131e+00 2.67941e-10 3.66276e-09 3 1.075346771896415e-01 1.075346775562339e-01 3.66592e-10 2.73807e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.438659060471146e+00 -1.438659059575235e+00 8.95911e-10 1.62688e-09 2 -2.702466129628345e-01 -2.702466124577189e-01 5.05116e-10 1.49094e-08 3 -6.662897136027877e-01 -6.662897125628719e-01 1.03992e-09 8.06740e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 7.808442779996099e-01 7.808442765780162e-01 1.42159e-09 1.98978e-09 2 7.273024049219305e-01 7.273024029664719e-01 1.95546e-09 3.97441e-09 3 1.168737081617314e-01 1.168737093009185e-01 1.13919e-09 4.34195e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 1.955891690859413e-01 1.955891766062594e-01 7.52032e-09 9.96435e-09 2 9.113054362050836e-01 9.113054515575422e-01 1.53525e-08 5.02620e-08 * 3 1.624049361899074e+00 1.624049361455510e+00 4.43565e-10 4.37657e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 -7.151924902707684e-01 -7.151924908183930e-01 5.47625e-10 2.40060e-09 2 1.510075664069969e+00 1.510075662805143e+00 1.26483e-09 6.75717e-09 3 -6.765381410518161e-01 -6.765381409532614e-01 9.85547e-11 2.12577e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.249135001541117e-01 1.249134989626858e-01 1.19143e-09 8.48807e-09 2 -1.227781381408832e+00 -1.227781381425926e+00 1.70934e-11 1.03924e-08 3 -1.038908130399881e+00 -1.038908129485900e+00 9.13980e-10 6.33210e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.964590436714954e+00 1.964590436025409e+00 6.89545e-10 1.01972e-09 2 -4.007456084981757e-02 -4.007455690478495e-02 3.94503e-09 6.84225e-09 3 -7.005918035832401e-01 -7.005918031691388e-01 4.14101e-10 1.89606e-09 ----------------------------------------------------------------------------------------------------- 22 Co 1 -5.265895690699319e-01 -5.265895701149865e-01 1.04505e-09 8.52515e-09 2 2.715593428077401e-01 2.715593425638831e-01 2.43857e-10 9.43395e-10 3 -1.103241449465750e+00 -1.103241448473873e+00 9.91877e-10 5.97579e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -1.146771849875550e+00 -1.146771849479247e+00 3.96302e-10 4.93652e-10 2 6.380210415690639e-01 6.380210416135593e-01 4.44954e-11 2.43725e-09 3 -6.718043459411747e-01 -6.718043458156469e-01 1.25528e-10 3.83706e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.032234403711871e-01 -4.032234409813230e-01 6.10136e-10 4.22143e-09 2 -1.528412516328645e+00 -1.528412523648947e+00 7.32030e-09 1.34159e-08 3 1.047104351263073e+00 1.047104351187408e+00 7.56646e-11 1.85110e-10 ----------------------------------------------------------------------------------------------------- 25 Co 1 7.018513528987700e-01 7.018513489092422e-01 3.98953e-09 1.27387e-08 2 6.270006757625125e-01 6.270006826581555e-01 6.89564e-09 2.21373e-08 3 -1.246263048336880e+00 -1.246263048404691e+00 6.78106e-11 1.33980e-08 ----------------------------------------------------------------------------------------------------- 26 Co 1 -9.209467682670336e-01 -9.209467673578923e-01 9.09141e-10 4.11758e-09 2 -3.098268982397992e-01 -3.098268988597641e-01 6.19965e-10 3.63168e-09 3 -7.121459514401555e-01 -7.121459520220168e-01 5.81861e-10 1.14221e-08 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.011255864209959e+00 1.011255865609516e+00 1.39956e-09 3.91920e-08 * 2 1.333224176380911e+00 1.333224177053724e+00 6.72813e-10 6.36107e-09 3 -4.410398043569607e-02 -4.410398212274113e-02 1.68705e-09 1.67912e-08 ----------------------------------------------------------------------------------------------------- 28 Co 1 9.581117618573262e-01 9.581117622568176e-01 3.99491e-10 1.37249e-08 2 -1.193002694854914e+00 -1.193002693759584e+00 1.09533e-09 1.02719e-08 3 -1.178701795684851e+00 -1.178701795584965e+00 9.98865e-11 1.17096e-08 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.276397041411215e+00 -1.276397041981989e+00 5.70774e-10 1.23600e-08 2 -2.269095096474833e+00 -2.269095091998127e+00 4.47671e-09 5.33831e-09 3 -3.571762069445049e+00 -3.571762069134291e+00 3.10758e-10 5.59689e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 1.192285232228837e+00 1.192285232144180e+00 8.46565e-11 1.23913e-09 2 1.260890401764160e+00 1.260890401415013e+00 3.49146e-10 7.09086e-09 3 -1.424337514151215e+00 -1.424337515112457e+00 9.61242e-10 7.32231e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.200987290740012e+00 1.200987291791225e+00 1.05121e-09 1.40155e-09 2 -1.892961551175196e+00 -1.892961550470426e+00 7.04770e-10 1.54212e-09 3 1.203210669414586e+00 1.203210668525594e+00 8.88992e-10 1.62799e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.195527567069146e+00 -1.195527567134609e+00 6.54632e-11 3.30078e-10 2 1.847578943434337e+00 1.847578928337683e+00 1.50967e-08 2.60637e-08 3 1.828538134651427e+00 1.828538135058241e+00 4.06814e-10 2.01265e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 9.84423e-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 = 3.670820942626233 | (Configuration in file "config-AlCo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 1.010955347632784e+00 1.010955347606480e+00 2.63041e-11 1.62138e-09 2 9.713337098396994e-01 9.713337099061654e-01 6.64661e-11 2.85910e-09 3 1.008359092988418e+00 1.008359092403326e+00 5.85091e-10 1.16270e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 9.258022106177686e-01 9.258022099389219e-01 6.78847e-10 6.59716e-09 2 -1.750788494592591e+00 -1.750788495730112e+00 1.13752e-09 2.07968e-09 3 -1.054059398307940e+00 -1.054059399212473e+00 9.04533e-10 3.32417e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.381808589655943e+00 -1.381808589473423e+00 1.82520e-10 4.60015e-09 2 -1.351480730129052e-01 -1.351480734852000e-01 4.72295e-10 2.55722e-08 * 3 -1.646853892514084e+00 -1.646853892355955e+00 1.58129e-10 2.39849e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 -4.755196007282567e-01 -4.755196009159581e-01 1.87701e-10 3.48777e-09 2 -2.773901827099506e+00 -2.773901827254862e+00 1.55356e-10 4.16283e-09 3 2.106590267225710e+00 2.106590267212650e+00 1.30598e-11 1.94287e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 3.575155565806335e-02 3.575155561411317e-02 4.39502e-11 4.41999e-10 2 1.582664484154871e+00 1.582664484178015e+00 2.31446e-11 8.29154e-08 * 3 1.564233948261109e+00 1.564233948630579e+00 3.69470e-10 1.73889e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.511703172416494e+00 -1.511703172157856e+00 2.58637e-10 1.34865e-09 2 2.471298460002292e-01 2.471298457553394e-01 2.44890e-10 4.55247e-09 3 1.239540170967381e+00 1.239540171152531e+00 1.85150e-10 2.90801e-09 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.395615520949608e-01 -7.395615520673082e-01 2.76525e-11 6.21068e-10 2 8.135270540651849e-01 8.135270537315804e-01 3.33604e-10 2.28793e-09 3 -2.365673516453980e-01 -2.365673519039708e-01 2.58573e-10 1.15436e-09 ----------------------------------------------------------------------------------------------------- 8 Co 1 1.275185245723546e+00 1.275185244472282e+00 1.25126e-09 1.75686e-08 2 1.740785190515635e+00 1.740785190182918e+00 3.32717e-10 3.44521e-09 3 -1.789388809518807e+00 -1.789388807520132e+00 1.99868e-09 4.00095e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 3.078538539230720e-01 3.078538534253076e-01 4.97764e-10 1.50911e-09 2 2.130377622308085e+00 2.130377622418928e+00 1.10843e-10 2.11622e-09 3 -1.476692503685889e+00 -1.476692503574618e+00 1.11271e-10 2.64578e-09 ----------------------------------------------------------------------------------------------------- 10 Co 1 2.245029070766539e-01 2.245029074909237e-01 4.14270e-10 3.12847e-09 2 -7.003396354541401e-01 -7.003396358046247e-01 3.50485e-10 5.01882e-09 3 4.562226847731346e-01 4.562226844519111e-01 3.21224e-10 9.32310e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.913451893719807e+00 1.913451894104405e+00 3.84597e-10 5.81143e-09 2 1.511430965065341e+00 1.511430966818994e+00 1.75365e-09 1.10288e-08 3 -1.365438610559009e+00 -1.365438610512286e+00 4.67226e-11 7.16236e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.611503172484087e+00 -2.611503171709962e+00 7.74126e-10 7.33774e-09 2 3.562342107434478e-01 3.562342112591578e-01 5.15710e-10 9.12664e-09 3 -1.590358676748713e+00 -1.590358677500515e+00 7.51802e-10 1.72740e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -8.680770280864258e-01 -8.680770281309637e-01 4.45378e-11 2.70576e-09 2 -1.018513642329980e+00 -1.018513641669049e+00 6.60930e-10 1.91969e-09 3 8.356547011880184e-01 8.356547014911397e-01 3.03121e-10 3.14906e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 5.180442444374352e-01 5.180442453302533e-01 8.92818e-10 2.15908e-09 2 5.617956956784417e-01 5.617956955315495e-01 1.46892e-10 4.07686e-09 3 -4.160885050233957e-01 -4.160885050959364e-01 7.25408e-11 3.76789e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.606781326016590e+00 1.606781325614732e+00 4.01858e-10 8.40428e-09 2 -2.804637540473678e+00 -2.804637548616565e+00 8.14289e-09 1.36194e-08 3 -6.868392686895873e-01 -6.868392721927467e-01 3.50316e-09 3.27616e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 -2.732151616122328e+00 -2.732151617115852e+00 9.93524e-10 6.05725e-09 2 2.204136107757839e+00 2.204136110931966e+00 3.17413e-09 8.98630e-09 3 -1.805124831869179e-01 -1.805124925010368e-01 9.31412e-09 4.06348e-08 * ----------------------------------------------------------------------------------------------------- 17 Co 1 1.250487888761654e+00 1.250487887826126e+00 9.35528e-10 5.29918e-10 2 1.063185650964255e+00 1.063185647332367e+00 3.63189e-09 7.37680e-10 3 1.493106480424980e-01 1.493106478331907e-01 2.09307e-10 2.56353e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 -1.450045283925878e+00 -1.450045284884536e+00 9.58658e-10 7.59697e-09 2 -2.556408821941888e+00 -2.556408821000087e+00 9.41801e-10 2.81088e-07 * 3 3.000633376847571e+00 3.000633377362480e+00 5.14909e-10 1.37732e-08 ----------------------------------------------------------------------------------------------------- 19 Al 1 -2.623341361607345e-01 -2.623341361297962e-01 3.09383e-11 7.52906e-09 2 1.272293442868318e+00 1.272293441426749e+00 1.44157e-09 4.03617e-09 3 -1.045130561428967e+00 -1.045130562103083e+00 6.74117e-10 1.16668e-07 * ----------------------------------------------------------------------------------------------------- 20 Co 1 5.736393618881931e-01 5.736393598171624e-01 2.07103e-09 3.47980e-09 2 -4.629579070686912e-01 -4.629579069367467e-01 1.31945e-10 2.08916e-09 3 -1.151692192605522e+00 -1.151692179152807e+00 1.34527e-08 1.35195e-08 ----------------------------------------------------------------------------------------------------- 21 Al 1 9.245298144264328e-01 9.245298146222816e-01 1.95849e-10 4.18144e-10 2 -1.793563093528828e+00 -1.793563093379870e+00 1.48958e-10 1.65142e-09 3 1.342010267919303e+00 1.342010268242698e+00 3.23396e-10 3.09867e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.623859972870063e-01 1.623859974536142e-01 1.66608e-10 6.81013e-10 2 7.622669799057193e-01 7.622669800752212e-01 1.69502e-10 3.84749e-09 3 -1.287531635058700e+00 -1.287531635051987e+00 6.71263e-12 3.53868e-08 * ----------------------------------------------------------------------------------------------------- 23 Al 1 7.538035307047360e-01 7.538035301233277e-01 5.81408e-10 1.48202e-09 2 -1.955680595225850e+00 -1.955680594874962e+00 3.50888e-10 2.77508e-09 3 8.020054819409551e-01 8.020054817468529e-01 1.94102e-10 1.13642e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -1.506937247187058e+00 -1.506937247619966e+00 4.32908e-10 5.06626e-09 2 1.788260691796886e+00 1.788260691246943e+00 5.49943e-10 5.25773e-09 3 8.852419187313339e-02 8.852419159469245e-02 2.78441e-10 1.73070e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 5.575180103728508e-01 5.575180098336880e-01 5.39163e-10 6.79534e-09 2 5.159130417738913e-01 5.159130417722251e-01 1.66622e-12 4.23102e-09 3 8.686551257262952e-01 8.686551251692433e-01 5.57052e-10 3.73056e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 8.947650304033206e-01 8.947650300297790e-01 3.73542e-10 5.71060e-09 2 -2.587143518887641e-01 -2.587143515125696e-01 3.76194e-10 5.77044e-09 3 2.927977519414683e+00 2.927977519784914e+00 3.70231e-10 7.76403e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 -1.206416216055659e+00 -1.206416216432360e+00 3.76701e-10 3.02780e-08 * 2 1.083600064511879e+00 1.083600062112676e+00 2.39920e-09 1.46253e-08 3 6.013640903428267e-01 6.013640904166795e-01 7.38528e-11 3.71079e-09 ----------------------------------------------------------------------------------------------------- 28 Co 1 1.349822957315027e+00 1.349822957330859e+00 1.58322e-11 5.00667e-10 2 -1.213415460231283e+00 -1.213415460118094e+00 1.13190e-10 6.59470e-11 3 -1.254468799940769e+00 -1.254468799865582e+00 7.51872e-11 1.96603e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 1.978369494068515e+00 1.978369493758420e+00 3.10095e-10 2.64907e-09 2 1.061031056252668e+00 1.061031056984706e+00 7.32038e-10 4.46553e-09 3 -7.392671783141918e-01 -7.392671778206810e-01 4.93511e-10 5.17004e-09 ----------------------------------------------------------------------------------------------------- 30 Co 1 -3.685171178875593e-01 -3.685171172098692e-01 6.77690e-10 3.61557e-09 2 -8.666879329659347e-01 -8.666879332930024e-01 3.27068e-10 7.65654e-09 3 7.704467585558634e-01 7.704467599007735e-01 1.34491e-09 1.03394e-08 ----------------------------------------------------------------------------------------------------- 31 Co 1 -1.325536526811379e+00 -1.325536526771646e+00 3.97322e-11 2.63890e-08 * 2 6.878548535727752e-02 6.878548553061022e-02 1.73333e-10 2.36926e-09 3 -8.275824457617038e-01 -8.275824464909005e-01 7.29197e-10 3.10635e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.764605895833084e-01 1.764605884474003e-01 1.13591e-09 1.05639e-09 2 -1.443993923745629e+00 -1.443993922955326e+00 7.90303e-10 1.16511e-09 3 -1.013056013077303e+00 -1.013056008981799e+00 4.09550e-09 2.89123e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 1.16808e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.84423e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.84423e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.