!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 Supported species : Al C Ti 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 = 4.041597366333008 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 7.763345506478727e-01 7.763345506459174e-01 1.95532e-12 2.24338e-11 2 5.435832786880598e-01 5.435832786882584e-01 1.98619e-13 2.41873e-12 3 5.517284519270016e-01 5.517284519280761e-01 1.07447e-12 1.04738e-12 ----------------------------------------------------------------------------------------------------- 2 Al 1 -6.119957470722220e-01 -6.119957470727581e-01 5.36016e-13 1.82123e-11 2 1.191850734554892e-01 1.191850734559729e-01 4.83613e-13 5.23238e-12 3 6.270347863108197e-01 6.270347863114121e-01 5.92415e-13 1.15032e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -4.891605483090952e-03 -4.891605479979359e-03 3.11159e-12 1.91406e-11 2 4.661580386989305e-01 4.661580386976050e-01 1.32555e-12 7.87759e-12 3 -3.925542777844201e-01 -3.925542777830311e-01 1.38906e-12 5.22417e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 6.934221210836767e-01 6.934221210828617e-01 8.15015e-13 6.14298e-12 2 -1.875045735815186e-01 -1.875045735833035e-01 1.78493e-12 1.01616e-10 3 -1.498319544162168e-02 -1.498319544056063e-02 1.06106e-12 6.80923e-12 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.134141849798433e-01 2.134141849804984e-01 6.55143e-13 5.49721e-12 2 4.841543050952991e-01 4.841543050954039e-01 1.04805e-13 5.83794e-12 3 5.258003934455572e-01 5.258003934498434e-01 4.28624e-12 2.71485e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.513821981539355e-01 -7.513821981510304e-01 2.90512e-12 1.31924e-11 2 3.672103730772004e-01 3.672103730782791e-01 1.07869e-12 4.56968e-12 3 7.248718952226828e-01 7.248718952231038e-01 4.20997e-13 2.56521e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.713586809211450e-02 5.713586810054352e-02 8.42902e-12 9.60255e-12 2 -6.788476930616149e-01 -6.788476930621788e-01 5.63993e-13 9.83824e-12 3 -1.270292410717224e+00 -1.270292410717699e+00 4.75175e-13 1.76459e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -6.800184326468169e-01 -6.800184326472347e-01 4.17777e-13 1.34421e-11 2 -1.038726315864237e+00 -1.038726315863987e+00 2.50022e-13 5.69762e-11 3 -5.695998017157125e-01 -5.695998017156608e-01 5.16254e-14 1.72744e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.735247096324866e-01 1.735247096314303e-01 1.05624e-12 8.13988e-12 2 -5.147680902971712e-01 -5.147680902982987e-01 1.12754e-12 7.33902e-12 3 -5.860121404183283e-03 -5.860121402812365e-03 1.37092e-12 3.56049e-12 ----------------------------------------------------------------------------------------------------- 10 Al 1 -3.764957935772963e-01 -3.764957935747341e-01 2.56223e-12 9.43406e-12 2 -1.508828225455741e-01 -1.508828225454215e-01 1.52572e-13 6.20781e-12 3 2.631730848931348e-02 2.631730849247150e-02 3.15802e-12 9.79947e-12 ----------------------------------------------------------------------------------------------------- 11 Al 1 -8.280603591499051e-01 -8.280603591488116e-01 1.09346e-12 1.85739e-11 2 -5.573797474432421e-01 -5.573797474452469e-01 2.00473e-12 2.86439e-11 3 9.142435868141335e-01 9.142435868121425e-01 1.99107e-12 1.06547e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 4.451420221561817e-01 4.451420221608022e-01 4.62053e-12 3.35710e-11 2 -1.245811183060418e-01 -1.245811183063337e-01 2.91864e-13 4.03099e-11 3 5.331305935614025e-01 5.331305935604711e-01 9.31366e-13 2.59726e-12 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.063690239398367e-01 -6.063690239454413e-01 5.60463e-12 1.27785e-10 * 2 -8.256563565330678e-01 -8.256563565319215e-01 1.14631e-12 3.53839e-11 3 -2.347238405062847e+00 -2.347238405062003e+00 8.43769e-13 3.13647e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 -2.703645969595019e-01 -2.703645969591087e-01 3.93130e-13 2.78644e-12 2 2.074951302791232e-01 2.074951302815043e-01 2.38112e-12 7.83762e-13 3 -4.179770539565343e-03 -4.179770538982067e-03 5.83276e-13 5.02304e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.206144526299270e+00 2.206144526299018e+00 2.52243e-13 3.60556e-11 2 -8.672520751310383e-01 -8.672520751361038e-01 5.06550e-12 7.60325e-11 3 1.281536665062147e+00 1.281536665060069e+00 2.07723e-12 1.97418e-10 * ----------------------------------------------------------------------------------------------------- 16 Al 1 2.638615704226573e-01 2.638615704266537e-01 3.99641e-12 2.45236e-11 2 1.539386701963416e+00 1.539386701962353e+00 1.06315e-12 2.51787e-11 3 4.786591486331138e-01 4.786591486307260e-01 2.38776e-12 1.52937e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 2.344586168479084e-01 2.344586168453035e-01 2.60486e-12 5.53063e-12 2 4.801839787611090e-01 4.801839787627956e-01 1.68660e-12 8.93030e-12 3 -5.763279601226160e-02 -5.763279601574108e-02 3.47948e-12 8.38036e-12 ----------------------------------------------------------------------------------------------------- 18 Al 1 4.664420660288849e-01 4.664420660303879e-01 1.50302e-12 3.19028e-12 2 6.557994331976670e-01 6.557994331981442e-01 4.77174e-13 3.54250e-12 3 -2.277526296447121e-01 -2.277526296428457e-01 1.86645e-12 1.13940e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 4.256986892042520e-01 4.256986892036662e-01 5.85865e-13 7.71927e-12 2 4.470745485035363e-01 4.470745485057449e-01 2.20851e-12 2.82205e-11 3 -1.899153447640707e-01 -1.899153447586094e-01 5.46127e-12 1.12887e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.579575670565826e-01 4.579575670541079e-01 2.47474e-12 3.77387e-11 2 2.191568780455863e-01 2.191568780446881e-01 8.98198e-13 7.58529e-12 3 -7.112784655551171e-01 -7.112784655536107e-01 1.50635e-12 5.46097e-12 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.346151922367750e-01 -7.346151922376239e-01 8.48988e-13 1.52868e-11 2 2.453725743184878e-01 2.453725743204850e-01 1.99721e-12 1.22606e-11 3 5.815712837468011e-01 5.815712837461121e-01 6.89004e-13 1.39314e-10 * ----------------------------------------------------------------------------------------------------- 22 Al 1 4.901771873920747e-02 4.901771874132068e-02 2.11321e-12 1.85441e-11 2 1.105710835331871e+00 1.105710835331400e+00 4.70513e-13 1.90870e-12 3 1.367323560340963e+00 1.367323560350313e+00 9.35052e-12 4.79061e-12 ----------------------------------------------------------------------------------------------------- 23 Al 1 -8.064307183671661e-01 -8.064307183656269e-01 1.53921e-12 3.08742e-12 2 5.812457249366614e-01 5.812457249403916e-01 3.73024e-12 2.97892e-11 3 -5.266903109324572e-01 -5.266903109318477e-01 6.09512e-13 1.31850e-10 * ----------------------------------------------------------------------------------------------------- 24 Al 1 3.900723426554999e-01 3.900723426649773e-01 9.47736e-12 6.41863e-11 2 -2.205245156699943e-01 -2.205245156658133e-01 4.18102e-12 1.24569e-11 3 -8.612449476933756e-01 -8.612449476953085e-01 1.93290e-12 1.74750e-10 * ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.845123090026342e-01 -2.845123090012825e-01 1.35164e-12 1.83233e-11 2 -1.888860416507983e-01 -1.888860416534585e-01 2.66023e-12 1.31332e-11 3 -2.620793742742903e-01 -2.620793742750084e-01 7.18092e-13 1.67030e-10 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -3.947513934281460e-01 -3.947513934213512e-01 6.79479e-12 1.70794e-11 2 3.590011479042963e-01 3.590011479041256e-01 1.70752e-13 1.89846e-11 3 -7.216331038118035e-01 -7.216331038115984e-01 2.05058e-13 8.44058e-12 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.061793288514373e-01 5.061793288527533e-01 1.31595e-12 1.21410e-10 * 2 -1.429500761619791e+00 -1.429500761622650e+00 2.85905e-12 1.25988e-11 3 7.096200184038530e-01 7.096200183986380e-01 5.21505e-12 4.53237e-12 ----------------------------------------------------------------------------------------------------- 28 Al 1 2.838235038775139e-02 2.838235036851601e-02 1.92354e-11 1.62596e-10 * 2 9.533953245233737e-03 9.533953244920748e-03 3.12989e-13 2.42438e-11 3 -5.051568699756430e-01 -5.051568699782707e-01 2.62768e-12 1.83085e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.099911600752460e+00 -1.099911600753869e+00 1.40954e-12 6.99885e-13 2 -3.410993706725211e-01 -3.410993706683081e-01 4.21296e-12 2.22992e-11 3 6.851778555777162e-01 6.851778555779456e-01 2.29483e-13 3.18617e-10 * ----------------------------------------------------------------------------------------------------- 30 Al 1 -4.119004911227823e-01 -4.119004911155575e-01 7.22472e-12 3.30249e-11 2 -2.156207333276822e-01 -2.156207333293125e-01 1.63031e-12 1.15235e-11 3 3.669149842532013e-02 3.669149843188022e-02 6.56009e-12 7.54526e-12 ----------------------------------------------------------------------------------------------------- 31 Al 1 -3.974701004122222e-02 -3.974701003817261e-02 3.04961e-12 7.45329e-11 2 -2.007563965301763e-01 -2.007563965253386e-01 4.83769e-12 3.84682e-11 3 9.726544911524251e-02 9.726544911358580e-02 1.65672e-12 1.50450e-10 * ----------------------------------------------------------------------------------------------------- 32 Al 1 5.142582388481659e-01 5.142582388480238e-01 1.42109e-13 8.93070e-11 2 -2.882653632675080e-01 -2.882653632734902e-01 5.98221e-12 4.25796e-11 3 -4.728806697467534e-01 -4.728806697503543e-01 3.60084e-12 1.08699e-11 ----------------------------------------------------------------------------------------------------- * 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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 6.36109e-10 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 = C | a0 = 2.7390480041503906 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 3.297867832169024e-01 3.297867832172406e-01 3.38229e-13 3.41616e-12 2 1.329131956199255e+00 1.329131956201181e+00 1.92690e-12 4.44134e-11 3 2.037423215168117e+00 2.037423215175487e+00 7.37010e-12 1.18159e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.981371643182726e+00 -3.981371643180610e+00 2.11564e-12 2.01896e-11 2 -3.518978592421012e+00 -3.518978592421769e+00 7.56728e-13 8.56222e-11 3 -8.447680638509166e+00 -8.447680638518250e+00 9.08429e-12 2.18270e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -5.847665320176378e+00 -5.847665320175711e+00 6.67022e-13 4.10942e-11 2 -4.346197357103062e-01 -4.346197357076144e-01 2.69174e-12 3.99126e-11 3 4.664415362732252e+00 4.664415362730231e+00 2.02149e-12 1.75131e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -2.788113412335868e-01 -2.788113412395519e-01 5.96506e-12 6.38878e-13 2 -4.446834911815969e-02 -4.446834911572885e-02 2.43084e-12 2.38235e-11 3 1.350020589135940e+00 1.350020589148411e+00 1.24711e-11 2.79146e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 4.263500143383636e+00 4.263500143386288e+00 2.65210e-12 2.21076e-11 2 -1.359623024183862e+00 -1.359623024178408e+00 5.45386e-12 7.83515e-11 3 -5.464423764749318e+00 -5.464423764749087e+00 2.30926e-13 1.67422e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 2.563438385563944e+00 2.563438385564264e+00 3.20632e-13 1.52909e-11 2 7.997904877919005e-01 7.997904877939154e-01 2.01483e-12 1.97821e-11 3 -1.594760634013281e+00 -1.594760634018191e+00 4.90941e-12 2.46507e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 8.340467782361654e-01 8.340467782335124e-01 2.65299e-12 6.00515e-11 2 -9.966572305991137e-01 -9.966572305973855e-01 1.72817e-12 2.19413e-11 3 -8.978732066060694e-01 -8.978732065978613e-01 8.20810e-12 1.82273e-06 * ----------------------------------------------------------------------------------------------------- 8 C 1 -4.144571641402202e+00 -4.144571641402941e+00 7.38076e-13 1.56692e-11 2 -5.561915621828572e+00 -5.561915621835607e+00 7.03526e-12 1.76641e-11 3 2.508279053681036e+00 2.508279053680359e+00 6.76348e-13 4.58047e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 7.421061605379856e-01 7.421061605319428e-01 6.04283e-12 2.49823e-11 2 -5.281896630387544e+00 -5.281896630381792e+00 5.75184e-12 7.31744e-11 3 1.023532892486165e+00 1.023532892487382e+00 1.21680e-12 4.72666e-12 ----------------------------------------------------------------------------------------------------- 10 C 1 4.205778710325361e+00 4.205778710325545e+00 1.83853e-13 7.69376e-11 2 8.700481887404456e+00 8.700481887404466e+00 1.06581e-14 2.04816e-06 * 3 -7.967575440267004e+00 -7.967575440269528e+00 2.52331e-12 2.55440e-12 ----------------------------------------------------------------------------------------------------- 11 C 1 -6.399315009656743e+00 -6.399315009652072e+00 4.67093e-12 3.31948e-11 2 -1.357658314191931e+01 -1.357658314192433e+01 5.01288e-12 2.07288e-10 3 9.638800440479475e+00 9.638800440481591e+00 2.11564e-12 1.45183e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -3.922205281506121e+00 -3.922205281511366e+00 5.24558e-12 1.44524e-11 2 2.428191136559794e+00 2.428191136560154e+00 3.60600e-13 4.24780e-11 3 2.109645275072448e-01 2.109645275087735e-01 1.52872e-12 1.69153e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 2.341113290449202e+00 2.341113290448850e+00 3.51719e-13 6.81308e-11 2 4.650635847918300e+00 4.650635847917129e+00 1.17151e-12 4.49960e-11 3 -2.968471168432526e+00 -2.968471168423588e+00 8.93818e-12 2.72982e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 ----------------------------------------------------------------------------------------------------- 15 C 1 7.039782770083971e+00 7.039782770071353e+00 1.26175e-11 1.36641e-10 2 5.410839091169757e+00 5.410839091206632e+00 3.68745e-11 2.36886e-11 3 -2.569055224072419e+00 -2.569055224078342e+00 5.92282e-12 1.83107e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 5.781634682558273e+00 5.781634682540756e+00 1.75175e-11 7.10969e-11 2 5.427738425146513e+00 5.427738425193316e+00 4.68026e-11 1.47946e-09 * 3 2.791144489779492e+00 2.791144489787976e+00 8.48432e-12 3.01590e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 5.763060804683310e+00 5.763060804684856e+00 1.54632e-12 7.55076e-11 2 7.118440221592844e+00 7.118440221592520e+00 3.24185e-13 8.72280e-11 3 -2.316915845975208e+00 -2.316915845967739e+00 7.46914e-12 9.11715e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 -8.361290915985142e+00 -8.361290915978092e+00 7.05036e-12 1.39773e-10 2 -4.727783619260362e+00 -4.727783619271142e+00 1.07798e-11 3.17888e-11 3 2.812772008341027e+00 2.812772008323219e+00 1.78084e-11 7.36105e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -6.808802031698482e+00 -6.808802031699304e+00 8.21565e-13 2.63869e-11 2 9.712433791151579e+00 9.712433791151204e+00 3.74811e-13 1.00556e-09 * 3 -2.169831264675700e+00 -2.169831264681032e+00 5.33174e-12 2.71250e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 6.697024569252854e+00 6.697024569245432e+00 7.42162e-12 1.58904e-11 2 -8.051282589427773e+00 -8.051282589433786e+00 6.01297e-12 4.57359e-11 3 -3.115161804766155e-01 -3.115161804731316e-01 3.48388e-12 1.10003e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 1.447623666687899e-01 1.447623666670056e-01 1.78421e-12 1.78997e-11 2 -3.278540951343396e+00 -3.278540951346170e+00 2.77423e-12 2.52056e-11 3 5.867529625511856e-01 5.867529625487811e-01 2.40452e-12 9.52729e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 7.059110714523285e+00 7.059110714520037e+00 3.24718e-12 7.11422e-11 2 -5.410894710531855e+00 -5.410894710518804e+00 1.30518e-11 3.61231e-11 3 -2.379424966590740e+00 -2.379424966592858e+00 2.11786e-12 1.33999e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 5.903629378444448e-01 5.903629378418244e-01 2.62046e-12 2.08270e-11 2 -1.193425010144869e+00 -1.193425010141442e+00 3.42704e-12 1.16018e-11 3 2.980743103845896e-01 2.980743103837118e-01 8.77742e-13 4.08201e-12 ----------------------------------------------------------------------------------------------------- 24 C 1 -7.184967823363717e+00 -7.184967823371022e+00 7.30527e-12 3.48104e-11 2 4.324916268683110e-01 4.324916268638501e-01 4.46088e-12 1.37981e-11 3 2.437369048733089e+00 2.437369048732184e+00 9.05498e-13 2.50617e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 -8.215832917621551e+00 -8.215832917624242e+00 2.69118e-12 7.00844e-11 2 -7.778985015013259e+00 -7.778985015009799e+00 3.45945e-12 4.40279e-11 3 -7.142744678324938e+00 -7.142744678326394e+00 1.45572e-12 9.15407e-10 * ----------------------------------------------------------------------------------------------------- 26 C 1 6.331880973701515e+00 6.331880973696003e+00 5.51204e-12 4.86651e-11 2 2.041835917123136e+00 2.041835917123444e+00 3.08642e-13 4.85953e-11 3 -7.649710147561576e+00 -7.649710147525245e+00 3.63309e-11 3.22951e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 3.782276434089435e+00 3.782276434113236e+00 2.38018e-11 1.33488e-10 2 -1.370715975957743e+00 -1.370715975963943e+00 6.19926e-12 7.76996e-11 3 1.356281538998666e+01 1.356281538999301e+01 6.35403e-12 5.33085e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.136984796718824e+00 -1.136984796724848e+00 6.02318e-12 6.47717e-11 2 4.870163979142418e+00 4.870163979142835e+00 4.17444e-13 6.59321e-11 3 6.945666182849482e+00 6.945666182866383e+00 1.69011e-11 6.77138e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.452243869754122e+00 -1.452243869758085e+00 3.96327e-12 3.25497e-11 2 4.612790429378689e+00 4.612790429308778e+00 6.99103e-11 6.34762e-10 * 3 -1.297573274706167e+00 -1.297573274705847e+00 3.19522e-13 2.05769e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -2.876991133683121e+00 -2.876991133701296e+00 1.81744e-11 9.79963e-11 2 3.007235485427168e-01 3.007235485467802e-01 4.06342e-12 8.78689e-11 3 -8.799999166239988e-01 -8.799999166207225e-01 3.27627e-12 2.60831e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 -4.601858574509504e-02 -4.601858574771952e-02 2.62448e-12 5.66040e-11 2 5.546694578156157e+00 5.546694578157349e+00 1.19194e-12 9.62732e-11 3 4.841356857649387e+00 4.841356857653276e+00 3.88845e-12 9.84954e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 2.187405806608733e+00 2.187405806609781e+00 1.04805e-12 5.37397e-11 2 -7.960127262986930e-01 -7.960127262862517e-01 1.24413e-11 2.95749e-10 * 3 -1.651830979880452e+00 -1.651830979882119e+00 1.66667e-12 8.85332e-11 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 5.70308e-11 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 = Ti | a0 = 4.120838165283203 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 5.285849997748478e-03 5.285849994592969e-03 3.15551e-12 9.83719e-11 * 2 2.064197176732440e-01 2.064197176737950e-01 5.51031e-13 4.77549e-12 3 9.837991100988543e-02 9.837991100943801e-02 4.47420e-13 5.10560e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 2.885169564517788e-01 2.885169564516584e-01 1.20404e-13 2.44849e-12 2 5.560079425634494e-01 5.560079425629193e-01 5.30131e-13 1.58029e-12 3 5.486061089759302e-01 5.486061089750233e-01 9.06941e-13 1.10911e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 5.958805406977224e-01 5.958805407001898e-01 2.46736e-12 1.07945e-11 2 7.143677730909528e-01 7.143677730907861e-01 1.66644e-13 3.07028e-11 3 4.228307206535554e-01 4.228307206528719e-01 6.83509e-13 8.87751e-12 ----------------------------------------------------------------------------------------------------- 4 Ti 1 7.802478241789454e-01 7.802478241776156e-01 1.32983e-12 1.13997e-11 2 3.702857627399463e-01 3.702857627391669e-01 7.79432e-13 2.49062e-12 3 7.006911739815312e-01 7.006911739777033e-01 3.82794e-12 5.12768e-12 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.202671010921979e-01 -1.202671010909846e-01 1.21332e-12 8.37677e-13 2 6.040732962218183e-01 6.040732962240797e-01 2.26141e-12 6.08014e-12 3 1.737760105447590e+00 1.737760105452156e+00 4.56635e-12 1.40574e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -1.926967881256252e-01 -1.926967881267759e-01 1.15064e-12 6.01155e-12 2 2.449092929437499e-01 2.449092929442778e-01 5.27939e-13 1.12832e-11 3 3.604566014122604e-02 3.604566014149258e-02 2.66537e-13 9.88961e-11 * ----------------------------------------------------------------------------------------------------- 7 Ti 1 -8.320183947899217e-01 -8.320183947894062e-01 5.15477e-13 8.41860e-12 2 5.266636338341804e-02 5.266636343984975e-02 5.64317e-11 1.47899e-10 * 3 -1.181818887789163e-01 -1.181818887816316e-01 2.71536e-12 1.12133e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -9.146490669592142e-01 -9.146490669539418e-01 5.27245e-12 1.97966e-11 2 -9.198392176079805e-01 -9.198392176065324e-01 1.44806e-12 1.85258e-11 3 6.170676824883388e-01 6.170676824864153e-01 1.92346e-12 1.29942e-11 ----------------------------------------------------------------------------------------------------- 9 Ti 1 1.161394026684061e+00 1.161394026684348e+00 2.86215e-13 3.00160e-12 2 3.377206152182690e-01 3.377206152179789e-01 2.90101e-13 7.90090e-12 3 1.142232102634681e+00 1.142232102636140e+00 1.45928e-12 3.46678e-12 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.134248127176366e-01 -1.134248127274616e-01 9.82504e-12 3.01786e-11 2 -1.218145958875834e+00 -1.218145958876364e+00 5.30465e-13 3.49476e-12 3 1.342293185825986e+00 1.342293185825206e+00 7.79821e-13 4.28146e-12 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -5.208353588359814e-01 -5.208353588377617e-01 1.78024e-12 1.16351e-11 2 5.816557676456342e-01 5.816557676485091e-01 2.87492e-12 2.57243e-11 3 -5.868207348072377e-01 -5.868207348048110e-01 2.42673e-12 5.96897e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 9.564852152990430e-01 9.564852152987687e-01 2.74225e-13 4.11782e-13 2 -1.312155512462828e+00 -1.312155512462096e+00 7.31859e-13 7.89013e-12 3 -2.977107248872095e-01 -2.977107248854510e-01 1.75843e-12 3.71003e-12 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -1.648215191222361e-01 -1.648215191220586e-01 1.77441e-13 2.40041e-12 2 9.352197634341266e-01 9.352197634347046e-01 5.77982e-13 4.12126e-12 3 4.283446504885676e-01 4.283446504865659e-01 2.00168e-12 2.85794e-12 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -7.441001150514596e-01 -7.441001150510783e-01 3.81251e-13 3.84781e-12 2 -9.720499510028003e-01 -9.720499510044415e-01 1.64113e-12 4.42324e-12 3 7.916373242812651e-01 7.916373242819698e-01 7.04659e-13 1.51318e-10 * ----------------------------------------------------------------------------------------------------- 15 Ti 1 -5.544940585081312e-01 -5.544940585066109e-01 1.52023e-12 2.07013e-11 2 4.123928506442600e-01 4.123928506412765e-01 2.98345e-12 2.07035e-09 * 3 -3.559454747346704e-01 -3.559454747351359e-01 4.65517e-13 2.12380e-12 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -6.116010518123629e-01 -6.116010518158597e-01 3.49676e-12 4.71323e-12 2 -8.203014664494253e-01 -8.203014664482612e-01 1.16407e-12 5.42866e-12 3 -1.157652122251007e+00 -1.157652122249054e+00 1.95266e-12 3.10929e-12 ----------------------------------------------------------------------------------------------------- 17 Ti 1 1.038405974269180e+00 1.038405974267070e+00 2.10987e-12 2.86335e-11 2 1.783826126008523e-01 1.783826126267085e-01 2.58563e-11 3.87171e-11 3 -8.971335137990817e-01 -8.971335137992117e-01 1.30007e-13 7.84928e-13 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.891873876528463e+00 -1.891873876530970e+00 2.50666e-12 1.00224e-11 2 -1.039958371812424e-01 -1.039958371830244e-01 1.78195e-12 3.00173e-11 3 -1.993015255732156e+00 -1.993015255723736e+00 8.41949e-12 3.37099e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -8.059874371357757e-01 -8.059874371382150e-01 2.43927e-12 3.11551e-12 2 -6.716236115880655e-01 -6.716236115850813e-01 2.98417e-12 3.93122e-10 * 3 -6.399460436152092e-01 -6.399460436170348e-01 1.82554e-12 1.11756e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 3.478283135940619e-01 3.478283135939528e-01 1.09135e-13 6.70314e-12 2 1.245902666991628e+00 1.245902666992993e+00 1.36580e-12 2.80357e-10 * 3 -1.983526754354412e-03 -1.983526755828786e-03 1.47437e-12 9.51669e-12 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.099681643547481e+00 1.099681643542715e+00 4.76530e-12 6.54188e-12 2 6.265344104367081e-01 6.265344104385611e-01 1.85296e-12 6.48970e-12 3 5.835273716111623e-02 5.835273716136085e-02 2.44617e-13 2.52165e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -1.189325575341811e+00 -1.189325575342478e+00 6.67688e-13 3.28577e-11 2 1.763056723929917e-01 1.763056723920382e-01 9.53543e-13 1.37332e-11 3 3.702612885334078e-01 3.702612885329814e-01 4.26437e-13 2.19759e-11 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.094057403802085e+00 -1.094057403798000e+00 4.08562e-12 1.59199e-11 2 7.720073013664529e-01 7.720073013667573e-01 3.04423e-13 7.45393e-12 3 -1.356345395306014e+00 -1.356345395304488e+00 1.52611e-12 1.23136e-10 * ----------------------------------------------------------------------------------------------------- 24 Ti 1 2.877758899580232e+00 2.877758899595216e+00 1.49840e-11 2.27653e-11 2 9.425180429370078e-01 9.425180429400817e-01 3.07387e-12 2.50160e-11 3 4.956386240596028e-01 4.956386240600424e-01 4.39593e-13 1.86376e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 9.484138882743728e-01 9.484138882711597e-01 3.21310e-12 1.97347e-11 2 -1.724666498514166e-01 -1.724666498520996e-01 6.82926e-13 2.52817e-12 3 1.820371527263185e-01 1.820371527287118e-01 2.39331e-12 3.46870e-12 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.416636056204680e-01 2.416636056114369e-01 9.03114e-12 1.22663e-11 2 -5.283778529934052e-01 -5.283778529943634e-01 9.58122e-13 2.04888e-11 3 -1.898214140608096e-01 -1.898214140609878e-01 1.78219e-13 1.93704e-11 ----------------------------------------------------------------------------------------------------- 27 Ti 1 7.723099009883293e-02 7.723099009225437e-02 6.57856e-12 1.34462e-11 2 4.611442551776523e-01 4.611442551340039e-01 4.36484e-11 2.91671e-11 3 -5.550200529232659e-01 -5.550200529241409e-01 8.74967e-13 3.12312e-11 ----------------------------------------------------------------------------------------------------- 28 Ti 1 8.114874542417542e-01 8.114874542453309e-01 3.57669e-12 5.70344e-12 2 -6.457118491908751e-01 -6.457118491850051e-01 5.86997e-12 1.23378e-11 3 -5.454796891822380e-01 -5.454796891808158e-01 1.42220e-12 8.55382e-12 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -6.472058215664744e-01 -6.472058215629168e-01 3.55760e-12 8.07931e-12 2 -1.145703695379535e+00 -1.145703695377852e+00 1.68243e-12 1.38956e-11 3 4.955889457711113e-01 4.955889457702677e-01 8.43603e-13 4.41506e-10 * ----------------------------------------------------------------------------------------------------- 30 Ti 1 7.233822361713954e-01 7.233822361708921e-01 5.03264e-13 1.81226e-11 2 2.515420711430484e-01 2.515420711487683e-01 5.71987e-12 1.98832e-11 3 9.200815080339845e-01 9.200815080348757e-01 8.91176e-13 5.97078e-12 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.211893113908084e+00 -1.211893113907546e+00 5.38014e-13 6.65601e-12 2 -1.358163254336503e-01 -1.358163254304392e-01 3.21113e-12 1.87249e-11 3 -1.075725733230830e+00 -1.075725733228518e+00 2.31193e-12 5.18630e-12 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -3.444119234096116e-01 -3.444119234227014e-01 1.30898e-11 6.25797e-11 2 -1.023868250588154e+00 -1.023868250589462e+00 1.30762e-12 2.49405e-11 3 -6.170673121510986e-01 -6.170673121516392e-01 5.40679e-13 7.90368e-12 ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 7.43309e-10 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 C Ti | a0 = 3.790408309396055 | (Configuration in file "config-AlCTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.262997883521573e+00 2.262997883521020e+00 5.53335e-13 6.94929e-11 2 1.077392998601784e+00 1.077392998601815e+00 3.08642e-14 3.76787e-12 3 1.462586228549693e+00 1.462586228551934e+00 2.24043e-12 2.48044e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 1.555273299177567e+00 1.555273299174743e+00 2.82396e-12 8.61200e-12 2 1.075212670876560e+00 1.075212670883551e+00 6.99085e-12 2.09190e-11 3 -3.966978192357085e-01 -3.966978192396888e-01 3.98032e-12 6.15119e-12 ----------------------------------------------------------------------------------------------------- 3 C 1 2.712351094347972e-01 2.712351094343233e-01 4.73843e-13 3.88813e-11 2 2.291977370126291e-01 2.291977370145434e-01 1.91433e-12 4.49857e-12 3 -1.278640660883797e+00 -1.278640660883211e+00 5.85754e-13 3.07749e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -4.419018212790854e-01 -4.419018212904647e-01 1.13793e-11 6.49748e-11 2 1.673903524012717e+00 1.673903524023101e+00 1.03841e-11 1.58323e-10 3 1.373007765243487e+00 1.373007765242713e+00 7.74047e-13 1.06211e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.143137214026981e+00 -1.143137214025535e+00 1.44640e-12 1.95084e-11 2 2.951847288007057e-01 2.951847288019389e-01 1.23318e-12 1.11974e-11 3 2.530112461910081e+00 2.530112461908553e+00 1.52811e-12 1.06906e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.491497657261188e-01 1.491497657245356e-01 1.58323e-12 4.55389e-12 2 -4.324112649302347e+00 -4.324112649298121e+00 4.22506e-12 4.00568e-12 3 -1.297692034096078e+00 -1.297692034100507e+00 4.42957e-12 2.87803e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -3.016895785883920e+00 -3.016895785885129e+00 1.20881e-12 1.02185e-11 2 2.891287180927616e+00 2.891287180927431e+00 1.84741e-13 4.94982e-12 3 9.436977395310361e-01 9.436977395334393e-01 2.40319e-12 1.54534e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -3.493937938506489e+00 -3.493937938504825e+00 1.66356e-12 8.64246e-11 2 -2.039362523539913e+00 -2.039362523534769e+00 5.14433e-12 3.36571e-11 3 -2.403212915976047e+00 -2.403212915977174e+00 1.12710e-12 4.20775e-12 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.294546536529962e-01 -5.294546536524120e-01 5.84199e-13 3.78914e-11 2 -5.174436027437332e+00 -5.174436027437475e+00 1.42997e-13 1.22450e-10 3 -4.015430450955432e+00 -4.015430450959426e+00 3.99325e-12 1.71338e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.562127697652451e+00 1.562127697642030e+00 1.04208e-11 1.25788e-11 2 -1.063223765214196e-01 -1.063223765213242e-01 9.54375e-14 3.94385e-12 3 1.842933157673049e+00 1.842933157677235e+00 4.18510e-12 2.41445e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 7.608692212346647e+00 7.608692212360357e+00 1.37099e-11 1.17296e-05 * 2 -2.873144399093107e+00 -2.873144399071780e+00 2.13278e-11 1.30887e-10 3 -3.645547395844873e+00 -3.645547395850079e+00 5.20650e-12 3.86589e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -2.858812427599833e+00 -2.858812427602703e+00 2.87015e-12 3.34843e-12 2 8.332034634598900e+00 8.332034634599905e+00 1.00542e-12 2.05080e-11 3 2.183703255334214e+00 2.183703255333968e+00 2.46025e-13 1.59535e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -4.276391453027158e+00 -4.276391453026729e+00 4.28990e-13 9.86766e-12 2 1.463320201801730e+00 1.463320201802641e+00 9.11493e-13 8.16376e-11 3 1.611019095071293e-01 1.611019095030977e-01 4.03161e-12 3.26637e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -1.667170364062611e+00 -1.667170364063286e+00 6.75460e-13 2.10769e-11 2 1.118331151124544e+00 1.118331151125563e+00 1.01896e-12 1.26807e-11 3 3.267674597368987e+00 3.267674597360339e+00 8.64731e-12 3.81961e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 2.337694401479208e+00 2.337694401480587e+00 1.37934e-12 2.30034e-11 2 4.211527214559445e+00 4.211527214554177e+00 5.26779e-12 4.75255e-11 3 3.514160482656264e+00 3.514160482653021e+00 3.24318e-12 8.36708e-12 ----------------------------------------------------------------------------------------------------- 16 C 1 9.367409567628332e-01 9.367409567606573e-01 2.17593e-12 2.38320e-11 2 -3.013722868298494e+00 -3.013722868297395e+00 1.09868e-12 5.31086e-12 3 -8.356082348102587e+00 -8.356082348102429e+00 1.58096e-13 3.79359e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.704216384430978e+00 1.704216384430841e+00 1.37446e-13 3.02327e-11 2 8.438781180622106e-01 8.438781180617669e-01 4.43645e-13 2.53442e-11 3 -8.948922942804317e-01 -8.948922942808102e-01 3.78475e-13 1.75499e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.706024707734269e+00 -2.706024707727202e+00 7.06724e-12 5.48050e-11 2 -3.058685313002123e+00 -3.058685313002399e+00 2.76223e-13 5.29106e-11 3 -1.944629917471898e+00 -1.944629917471909e+00 1.08802e-14 2.28082e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -6.594583854819328e-03 -6.594583855659493e-03 8.40165e-13 8.34374e-11 2 -3.646037055052475e-01 -3.646037055106416e-01 5.39413e-12 2.11295e-11 3 -1.826881586117580e+00 -1.826881586121986e+00 4.40536e-12 2.28602e-11 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.298416251938009e-01 7.298416251927928e-01 1.00808e-12 1.08830e-11 2 3.052602240599832e-01 3.052602240618314e-01 1.84819e-12 8.51630e-12 3 -3.971262456396642e-01 -3.971262456391155e-01 5.48728e-13 8.99936e-12 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.824245801195005e+00 1.824245801197810e+00 2.80509e-12 9.61720e-12 2 1.992552154590235e+00 1.992552154589703e+00 5.32241e-13 8.74034e-11 3 3.853469249446209e+00 3.853469249441860e+00 4.34941e-12 5.94902e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 3.767881662334591e+00 3.767881662308112e+00 2.64788e-11 9.06906e-11 2 -6.377305882879512e+00 -6.377305882876839e+00 2.67253e-12 9.11520e-11 3 4.588064872124259e+00 4.588064872124995e+00 7.36300e-13 2.31779e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.573091652780927e+00 -1.573091652780935e+00 8.43769e-15 1.97080e-11 2 3.691668968201586e+00 3.691668968199204e+00 2.38121e-12 5.60747e-11 3 -4.895094553275626e+00 -4.895094553275109e+00 5.17808e-13 3.53140e-12 ----------------------------------------------------------------------------------------------------- 24 C 1 4.311722477941477e+00 4.311722477937963e+00 3.51452e-12 1.33715e-11 2 9.279158820976630e-01 9.279158821042101e-01 6.54710e-12 4.72580e-11 3 -3.992838054157835e+00 -3.992838054156563e+00 1.27232e-12 7.81313e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -6.097789079759035e+00 -6.097789079757023e+00 2.01172e-12 2.62705e-11 2 -1.519329550592319e+00 -1.519329550591255e+00 1.06470e-12 5.89595e-12 3 5.060308978191672e+00 5.060308978191596e+00 7.54952e-14 5.62643e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.604301467020464e-02 1.604301467584472e-02 5.64009e-12 1.02034e-11 2 8.452972847796394e+00 8.452972847792742e+00 3.65219e-12 3.05516e-11 3 -8.746070109129484e+00 -8.746070109133385e+00 3.90088e-12 3.50173e-11 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -1.860160022262736e+00 -1.860160022264704e+00 1.96798e-12 2.64291e-11 2 -1.388959241115423e+00 -1.388959241099101e+00 1.63223e-11 3.99385e-10 * 3 9.886073766764534e+00 9.886073766760370e+00 4.16378e-12 1.51472e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 5.784865291620217e-01 5.784865291593669e-01 2.65477e-12 9.21946e-11 2 -3.247563619790641e+00 -3.247563619788960e+00 1.68088e-12 5.74616e-11 3 1.594217965926661e-01 1.594217965951923e-01 2.52623e-12 2.88000e-10 * ----------------------------------------------------------------------------------------------------- 29 Ti 1 3.288926499931118e+00 3.288926499943675e+00 1.25571e-11 5.51736e-11 2 3.104532845006851e-01 3.104532845017645e-01 1.07941e-12 1.52719e-10 3 1.555042767729962e+00 1.555042767716357e+00 1.36051e-11 2.36364e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -5.678642456157146e-01 -5.678642456124247e-01 3.28992e-12 3.87231e-11 2 -2.820983726007732e+00 -2.820983725998480e+00 9.25171e-12 5.32339e-11 3 2.077942041033920e+00 2.077942041039844e+00 5.92326e-12 1.95839e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -2.387266612102481e+00 -2.387266612095231e+00 7.24976e-12 3.99103e-12 2 -3.842943384824044e-02 -3.842943385655630e-02 8.31586e-12 8.49718e-11 3 -1.371423222043918e+00 -1.371423222040271e+00 3.64619e-12 3.99754e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 -2.787827588113369e-01 -2.787827588190451e-01 7.70828e-12 3.21276e-11 2 -2.545132204691556e+00 -2.545132204703411e+00 1.18545e-11 1.60783e-10 3 1.002958537553782e+00 1.002958537546328e+00 7.45426e-12 1.81755e-11 ----------------------------------------------------------------------------------------------------- * 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 = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 3.51560e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.43309e-10 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 7.43309e-10 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.