!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BelandTammMu_2017_FeNiCr__MO_715003088863_000 Supported species : Cr Fe Ni 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 = Cr | a0 = 3.5843801498413086 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -9.249990859046224e-02 -9.249990834449764e-02 2.45965e-10 1.02947e-09 2 -3.157695952743742e-01 -3.157695952982837e-01 2.39095e-11 2.73694e-09 3 -8.673235785113528e-01 -8.673235786776753e-01 1.66323e-10 5.15555e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -8.237264616987630e-01 -8.237264611905429e-01 5.08220e-10 4.84438e-10 2 1.904713658658308e+00 1.904713658409599e+00 2.48709e-10 4.42669e-10 3 1.173347266188928e+00 1.173347266238873e+00 4.99445e-11 6.03065e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 7.424088149235752e-01 7.424088151617345e-01 2.38159e-10 3.85504e-10 2 8.859894541848777e-01 8.859894543350529e-01 1.50175e-10 1.07682e-09 3 1.731401336514602e+00 1.731401336799027e+00 2.84426e-10 5.20305e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 1.371583943262029e+00 1.371583942985285e+00 2.76745e-10 4.94115e-10 2 6.542391654617705e-01 6.542391654755467e-01 1.37762e-11 2.34104e-09 3 9.995060728041162e-01 9.995060723438509e-01 4.60265e-10 9.59918e-10 ----------------------------------------------------------------------------------------------------- 5 Cr 1 9.218284803983402e-01 9.218284805223961e-01 1.24056e-10 6.69631e-10 2 -8.023051788735305e-02 -8.023051788056208e-02 6.79097e-12 3.41528e-10 3 3.591021749379767e-01 3.591021749490483e-01 1.10716e-11 1.57387e-09 ----------------------------------------------------------------------------------------------------- 6 Cr 1 -9.620619863217807e-01 -9.620619860905831e-01 2.31198e-10 2.28186e-09 2 9.839989388252277e-01 9.839989388243715e-01 8.56204e-13 2.84812e-10 3 8.487293387053382e-01 8.487293384246519e-01 2.80686e-10 1.64807e-08 * ----------------------------------------------------------------------------------------------------- 7 Cr 1 7.192131055402201e-01 7.192131055522548e-01 1.20347e-11 2.11115e-09 2 -2.421720468561308e+00 -2.421720468516441e+00 4.48668e-11 2.16313e-09 3 -2.696933132483371e+00 -2.696933132370078e+00 1.13292e-10 3.44850e-10 ----------------------------------------------------------------------------------------------------- 8 Cr 1 -2.676213367600176e+00 -2.676213367887740e+00 2.87564e-10 2.47065e-09 2 -2.054749029497248e+00 -2.054749029706775e+00 2.09527e-10 6.08936e-10 3 -1.002939740623246e+00 -1.002939741390648e+00 7.67403e-10 4.11468e-09 ----------------------------------------------------------------------------------------------------- 9 Cr 1 5.928189842874474e-01 5.928189844559454e-01 1.68498e-10 1.48397e-09 2 -1.213468591541926e+00 -1.213468591425177e+00 1.16749e-10 2.35535e-10 3 -9.593428327862547e-02 -9.593428294871750e-02 3.29908e-10 7.69720e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -2.867513906588073e-01 -2.867513905244299e-01 1.34377e-10 4.37921e-10 2 7.109986432257412e-01 7.109986435436340e-01 3.17893e-10 4.46552e-10 3 -1.958656063670948e+00 -1.958656063964683e+00 2.93735e-10 2.54583e-09 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -4.812417522848033e-01 -4.812417522462278e-01 3.85755e-11 8.95023e-10 2 -2.496477412995513e+00 -2.496477413175565e+00 1.80052e-10 1.06635e-09 3 2.776379575740052e-01 2.776379574324236e-01 1.41582e-10 1.03799e-08 * ----------------------------------------------------------------------------------------------------- 12 Cr 1 -5.882550887718194e-01 -5.882550889853619e-01 2.13543e-10 8.77150e-10 2 1.171744147184588e+00 1.171744146987753e+00 1.96835e-10 1.06417e-09 3 1.173775057648839e+00 1.173775057677680e+00 2.88407e-11 6.95589e-10 ----------------------------------------------------------------------------------------------------- 13 Cr 1 -1.231815294808600e+00 -1.231815294668583e+00 1.40017e-10 1.79930e-09 2 -2.827402705569815e+00 -2.827402705642285e+00 7.24700e-11 6.37022e-10 3 -3.416275468624653e+00 -3.416275468390106e+00 2.34547e-10 3.60785e-07 * ----------------------------------------------------------------------------------------------------- 14 Cr 1 2.825681665170652e-01 2.825681665721007e-01 5.50355e-11 9.69213e-10 2 7.971988390288212e-01 7.971988390274121e-01 1.40910e-12 4.22095e-10 3 2.270577150809637e-01 2.270577151100105e-01 2.90468e-11 7.86692e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 3.459215477211449e+00 3.459215477059320e+00 1.52129e-10 1.52278e-09 2 -1.802490138928745e+00 -1.802490140136419e+00 1.20767e-09 2.14980e-09 3 1.506853237848924e-01 1.506853240075381e-01 2.22646e-10 1.31768e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 7.179713087811960e-01 7.179713088986124e-01 1.17416e-10 1.88940e-09 2 2.888858015892995e+00 2.888858015637485e+00 2.55510e-10 8.51937e-10 3 1.171501325388413e+00 1.171501325214085e+00 1.74327e-10 8.00433e-10 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -8.142254534113281e-01 -8.142254535057196e-01 9.43915e-11 9.07173e-09 * 2 1.791519849518723e-01 1.791519850848816e-01 1.33009e-10 8.57001e-11 3 -1.626726143270550e+00 -1.626726143331968e+00 6.14182e-11 1.03567e-09 ----------------------------------------------------------------------------------------------------- 18 Cr 1 7.663120646830704e-01 7.663120650338788e-01 3.50808e-10 3.79114e-09 2 3.235730880248028e+00 3.235730880074808e+00 1.73219e-10 3.92968e-09 3 -2.573684785346200e+00 -2.573684785327087e+00 1.91127e-11 3.06324e-10 ----------------------------------------------------------------------------------------------------- 19 Cr 1 1.272995933061359e+00 1.272995933195486e+00 1.34126e-10 5.49097e-10 2 -2.212608451210163e+00 -2.212608451545306e+00 3.35143e-10 7.19586e-10 3 1.985684397470481e+00 1.985684397385384e+00 8.50968e-11 1.27222e-09 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -1.355719221837880e-02 -1.355719220209514e-02 1.62837e-11 3.50286e-10 2 1.643417966820619e+00 1.643417967003760e+00 1.83141e-10 2.91331e-09 3 -1.091756169885816e-01 -1.091756176778880e-01 6.89306e-10 1.70260e-09 ----------------------------------------------------------------------------------------------------- 21 Cr 1 -1.724732353968440e+00 -1.724732353956350e+00 1.20899e-11 1.05295e-09 2 1.363733311572930e-01 1.363733316408644e-01 4.83571e-10 2.43755e-09 3 4.032095045477352e-01 4.032095042664828e-01 2.81252e-10 1.58849e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 5.113122574170423e-01 5.113122573430762e-01 7.39662e-11 6.26251e-10 2 3.537154875968256e+00 3.537154876158108e+00 1.89852e-10 3.29518e-09 3 2.072037598376729e+00 2.072037598608323e+00 2.31594e-10 1.81261e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -2.757463637390410e-01 -2.757463635996372e-01 1.39404e-10 1.31794e-09 2 8.466531040294534e-02 8.466531035208216e-02 5.08632e-11 1.26708e-09 3 2.605485805812358e-01 2.605485805605585e-01 2.06772e-11 1.80935e-09 ----------------------------------------------------------------------------------------------------- 24 Cr 1 2.523436912313468e-01 2.523436911186085e-01 1.12738e-10 1.70568e-09 2 1.073892690606847e+00 1.073892690533791e+00 7.30556e-11 6.66251e-10 3 -1.171822314243895e+00 -1.171822314189790e+00 5.41052e-11 5.70399e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -7.148727108883823e-01 -7.148727107878969e-01 1.00485e-10 1.43947e-09 2 -2.105252454733987e+00 -2.105252454590975e+00 1.43011e-10 2.38496e-09 3 5.748000077841697e-01 5.748000081284502e-01 3.44280e-10 6.40526e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 -9.580781106029572e-01 -9.580781105926190e-01 1.03382e-11 1.63087e-09 2 1.255105644598546e+00 1.255105643640168e+00 9.58377e-10 9.52125e-10 3 -1.445722263881664e+00 -1.445722263573112e+00 3.08552e-10 3.32760e-09 ----------------------------------------------------------------------------------------------------- 27 Cr 1 1.287417781511599e+00 1.287417781481813e+00 2.97862e-11 1.21227e-09 2 -4.169381700948115e+00 -4.169381700618269e+00 3.29846e-10 3.81048e-09 3 1.446014630650246e-01 1.446014633217879e-01 2.56763e-10 2.29202e-09 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -1.749815363201472e+00 -1.749815362952295e+00 2.49176e-10 5.23799e-10 2 1.928808452614548e+00 1.928808453102897e+00 4.88349e-10 5.62224e-10 3 1.771226944757338e-01 1.771226943398015e-01 1.35932e-10 1.21784e-09 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -1.369103171568177e+00 -1.369103171577604e+00 9.42779e-12 3.17611e-10 2 -2.066165528919724e+00 -2.066165528197446e+00 7.22279e-10 2.32304e-09 3 1.630289031505266e+00 1.630289030850254e+00 6.55012e-10 2.04927e-09 ----------------------------------------------------------------------------------------------------- 30 Cr 1 -1.809506311976991e-01 -1.809506313223896e-01 1.24691e-10 1.22704e-09 2 1.099501307173099e+00 1.099501307012182e+00 1.60917e-10 1.43960e-09 3 9.694054581078879e-01 9.694054579594136e-01 1.48474e-10 1.82514e-09 ----------------------------------------------------------------------------------------------------- 31 Cr 1 1.048799426305170e+00 1.048799426306352e+00 1.18283e-12 1.54236e-09 2 -1.584386596892279e+00 -1.584386596919970e+00 2.76914e-11 9.68375e-10 3 7.480119667127563e-02 7.480119666375894e-02 7.51670e-12 4.97690e-10 ----------------------------------------------------------------------------------------------------- 32 Cr 1 9.968571664001756e-01 9.968571660492614e-01 3.50914e-10 3.40654e-09 2 1.178559885956173e+00 1.178559885998177e+00 4.20040e-11 4.86017e-09 3 5.599498897094736e-01 5.599498895305356e-01 1.78938e-10 3.35213e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 6.31374e-09 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 = Fe | a0 = 3.4986963272094727 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -2.440261200644353e+00 -2.440261200726276e+00 8.19229e-11 1.47086e-09 2 -3.256726763562651e+00 -3.256726763861678e+00 2.99027e-10 1.09249e-09 3 -2.930718910879076e+00 -2.930718911190137e+00 3.11061e-10 1.01514e-09 ----------------------------------------------------------------------------------------------------- 2 Fe 1 2.829727728546388e+00 2.829727728051985e+00 4.94402e-10 1.95701e-09 2 3.130665111626944e+00 3.130665111827087e+00 2.00143e-10 6.64380e-10 3 -2.133396783226056e+00 -2.133396783130100e+00 9.59561e-11 2.33177e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 2.114733970136223e+00 2.114733970238783e+00 1.02560e-10 1.48773e-09 2 -2.159601557450180e+00 -2.159601557413988e+00 3.61915e-11 4.98217e-10 3 2.127622934960511e+00 2.127622934810686e+00 1.49825e-10 1.44071e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.272956050245152e+00 -1.272956050101600e+00 1.43553e-10 8.84321e-10 2 3.012439715096551e+00 3.012439715244154e+00 1.47603e-10 7.87439e-10 3 2.489845471273223e+00 2.489845471110752e+00 1.62471e-10 5.79949e-09 * ----------------------------------------------------------------------------------------------------- 5 Fe 1 -2.875038622200378e-01 -2.875038624425197e-01 2.22482e-10 7.20426e-10 2 2.651803035509961e-01 2.651803039171466e-01 3.66150e-10 3.82407e-10 3 4.742635838044362e-02 4.742635863040195e-02 2.49958e-10 5.61525e-09 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.277079619166338e+00 1.277079619200192e+00 3.38538e-11 7.07322e-10 2 -8.956402145235020e-01 -8.956402145172477e-01 6.25422e-12 6.87667e-10 3 -2.079414626098168e+00 -2.079414626131464e+00 3.32956e-11 5.43025e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.670187647901379e+00 1.670187648173562e+00 2.72182e-10 1.11908e-10 2 -9.198425143735114e-01 -9.198425146973923e-01 3.23881e-10 3.14218e-09 3 1.866011266709074e-01 1.866011266850233e-01 1.41159e-11 6.34097e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.142885295897468e+00 -2.142885296161491e+00 2.64023e-10 1.00619e-09 2 9.377765658279225e-01 9.377765656978970e-01 1.30025e-10 2.52860e-09 3 2.014519455224389e+00 2.014519454963487e+00 2.60902e-10 1.95676e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -1.083763138209848e+00 -1.083763138491420e+00 2.81572e-10 7.54566e-10 2 -1.128313129699522e+00 -1.128313129727938e+00 2.84157e-11 5.55116e-10 3 -2.441709834694235e+00 -2.441709834983374e+00 2.89139e-10 5.85231e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -3.517103143193585e+00 -3.517103143230007e+00 3.64215e-11 2.56465e-09 2 3.392371335756637e+00 3.392371335876280e+00 1.19643e-10 7.88267e-10 3 -3.503265624927501e+00 -3.503265624922072e+00 5.42899e-12 3.98946e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 3.322455218446519e+00 3.322455218896657e+00 4.50138e-10 3.58982e-09 2 -2.662279624820823e+00 -2.662279624845798e+00 2.49751e-11 8.14258e-10 3 1.350619156583148e+00 1.350619156325457e+00 2.57691e-10 8.87425e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.269283895839375e+00 -1.269283895805873e+00 3.35014e-11 6.37914e-10 2 2.312699382305319e+00 2.312699382191345e+00 1.13974e-10 1.26589e-09 3 1.557587140624684e+00 1.557587140663836e+00 3.91522e-11 1.01348e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 2.611907209224287e-01 2.611907209030794e-01 1.93493e-11 7.33547e-10 2 -6.593166552653982e+00 -6.593166552645775e+00 8.20677e-12 1.41482e-09 3 -3.562022862934289e+00 -3.562022862984768e+00 5.04787e-11 5.31002e-09 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.800772603114572e+00 1.800772602948766e+00 1.65806e-10 1.39665e-09 2 8.307292754592923e-01 8.307292752828058e-01 1.76486e-10 2.79772e-10 3 -7.967712967587434e-01 -7.967712969668144e-01 2.08071e-10 4.64613e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 8.110646115842531e-02 8.110646129224108e-02 1.33816e-10 2.26485e-09 2 2.056314150759314e+00 2.056314150889061e+00 1.29746e-10 2.58184e-09 3 -2.477334981243034e-01 -2.477334973463616e-01 7.77942e-10 1.29292e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.732412623591827e+00 1.732412623589875e+00 1.95177e-12 4.63454e-10 2 3.694119131978673e+00 3.694119131961112e+00 1.75615e-11 7.66757e-09 * 3 6.849885086337211e+00 6.849885086354558e+00 1.73470e-11 8.59268e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.071305560060785e+00 -1.071305559965374e+00 9.54112e-11 1.07706e-09 2 -1.554842198395930e+00 -1.554842198400090e+00 4.16001e-12 6.46918e-10 3 8.929222411466640e-01 8.929222411098915e-01 3.67725e-11 1.08929e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 2.145693408759692e+00 2.145693409240879e+00 4.81186e-10 2.78674e-09 2 1.759981594254842e+00 1.759981593968010e+00 2.86832e-10 7.98806e-10 3 -9.271320161932881e-01 -9.271320161911927e-01 2.09543e-12 3.93783e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 3.184945883234557e-01 3.184945892383900e-01 9.14934e-10 1.94683e-09 2 5.573753358346218e-01 5.573753356268830e-01 2.07739e-10 1.01458e-09 3 -4.434630153696283e-01 -4.434630153680829e-01 1.54543e-12 3.84219e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.764865606733717e+00 -1.764865607054794e+00 3.21077e-10 2.46793e-10 2 -1.527576111884752e+00 -1.527576112038775e+00 1.54023e-10 4.00837e-10 3 1.455049588802150e+00 1.455049589035313e+00 2.33163e-10 2.64275e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -2.109025235224276e+00 -2.109025235356821e+00 1.32545e-10 1.35640e-09 2 -4.028904745587226e-01 -4.028904746200502e-01 6.13276e-11 1.57406e-09 3 -1.488210696683892e+00 -1.488210696741659e+00 5.77671e-11 3.61978e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.280952778525412e+00 1.280952778435788e+00 8.96239e-11 9.69096e-10 2 -2.102631540010577e+00 -2.102631539951688e+00 5.88898e-11 2.28324e-10 3 -1.553796132411592e+00 -1.553796132218745e+00 1.92847e-10 5.85478e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.776770900702111e+00 1.776770900393806e+00 3.08304e-10 2.00991e-09 2 -1.077513296069676e+00 -1.077513296293336e+00 2.23659e-10 1.31160e-09 3 1.447900569577333e+00 1.447900569652832e+00 7.54983e-11 1.49988e-09 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -3.377633097524774e+00 -3.377633097616148e+00 9.13745e-11 1.06563e-09 2 5.306237842512207e-01 5.306237842497021e-01 1.51856e-12 1.19398e-09 3 1.470021283080206e+00 1.470021283234478e+00 1.54271e-10 5.34801e-09 * ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.256302957273940e+00 -3.256302957259718e+00 1.42220e-11 9.12956e-10 2 -1.673269994414340e+00 -1.673269993573199e+00 8.41140e-10 5.68038e-10 3 2.996348190247021e-01 2.996348196052782e-01 5.80576e-10 2.53940e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 3.728458593239071e+00 3.728458593490883e+00 2.51811e-10 1.20685e-09 2 2.837306061336349e+00 2.837306061384833e+00 4.84834e-11 1.07229e-09 3 -3.199177984175181e+00 -3.199177984235076e+00 5.98948e-11 1.67654e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 2.839601381699598e+00 2.839601381655707e+00 4.38916e-11 7.18862e-10 2 -1.831373656123341e+00 -1.831373656071338e+00 5.20028e-11 2.35672e-09 3 1.671881730251606e+00 1.671881730136096e+00 1.15510e-10 8.55833e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -2.497432336773874e+00 -2.497432336767499e+00 6.37490e-12 2.41335e-09 2 1.507249642456261e+00 1.507249642344858e+00 1.11404e-10 2.42253e-09 3 1.743896420666587e+00 1.743896420619889e+00 4.66986e-11 4.35022e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.674019016589858e+00 -1.674019016242579e+00 3.47279e-10 8.37203e-10 2 -8.934087185347843e-01 -8.934087182274044e-01 3.07380e-10 5.89543e-10 3 -1.808729311576586e+00 -1.808729312210994e+00 6.34409e-10 1.14712e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -2.052305358648907e-01 -2.052305361267063e-01 2.61816e-10 5.89076e-10 2 -6.842132301306079e-02 -6.842132308110800e-02 6.80472e-11 4.21934e-10 3 -6.018508851392229e-01 -6.018508851420188e-01 2.79587e-12 3.47498e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.795987307260622e+00 1.795987307563057e+00 3.02436e-10 1.04723e-09 2 1.190293627983804e+00 1.190293627636168e+00 3.47637e-10 1.12975e-09 3 1.842785722348920e+00 1.842785721607024e+00 7.41896e-10 1.53602e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -1.006054619198129e+00 -1.006054619279281e+00 8.11526e-11 8.24523e-10 2 7.323726516106057e-01 7.323726517562150e-01 1.45609e-10 4.69456e-10 3 2.691943742390721e-01 2.691943744280120e-01 1.88940e-10 2.06649e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 3.14024e-09 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 = Ni | a0 = 3.519293785095215 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.503275995788913e+00 1.503275995675058e+00 1.13855e-10 1.85361e-10 2 1.426065116812775e+00 1.426065116611599e+00 2.01176e-10 7.70323e-10 3 1.518061163878771e+00 1.518061163941814e+00 6.30431e-11 5.37629e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.973483985300490e-01 -5.973483985456673e-01 1.56184e-11 8.12428e-10 2 2.996343292589547e-01 2.996343290992445e-01 1.59710e-10 5.38991e-10 3 1.137490996931491e+00 1.137490997191059e+00 2.59567e-10 3.11711e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.570316175711197e-01 7.570316179168447e-01 3.45725e-10 4.29173e-10 2 1.115770247612581e+00 1.115770247568528e+00 4.40530e-11 2.76208e-09 3 -1.571485837275547e+00 -1.571485836878953e+00 3.96595e-10 1.28789e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.016750240023691e+00 1.016750240007734e+00 1.59575e-11 4.23208e-09 2 -1.049390435371500e+00 -1.049390435156313e+00 2.15188e-10 1.75141e-09 3 -2.818933970262649e+00 -2.818933970306660e+00 4.40110e-11 1.47717e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.974937705418229e-01 2.974937705612888e-01 1.94659e-11 2.20494e-09 2 9.410664262628593e-01 9.410664260689943e-01 1.93865e-10 7.41046e-10 3 1.560023968084878e+00 1.560023968187633e+00 1.02756e-10 1.75907e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.044972229444100e+00 -1.044972229310328e+00 1.33772e-10 5.10614e-10 2 -5.896669940653205e-01 -5.896669939746009e-01 9.07197e-11 4.58148e-10 3 6.323905874878514e-01 6.323905876945479e-01 2.06697e-10 1.17395e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -4.493945449269656e-01 -4.493945449080883e-01 1.88773e-11 4.95610e-10 2 1.097542259414108e+00 1.097542259218861e+00 1.95246e-10 9.33856e-10 3 -1.139182786456908e+00 -1.139182786486977e+00 3.00697e-11 6.44216e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -3.361286881461177e+00 -3.361286880355496e+00 1.10568e-09 1.95717e-09 2 -9.182577799354408e-01 -9.182577802321329e-01 2.96692e-10 5.27753e-09 3 -2.868945860455780e+00 -2.868945860242945e+00 2.12836e-10 1.41136e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.927153418417419e-01 -3.927153415784909e-01 2.63251e-10 3.33449e-09 2 -1.044504042193129e+00 -1.044504042949128e+00 7.55999e-10 3.37024e-09 3 8.434099185336005e-02 8.434099199768415e-02 1.44324e-10 8.53698e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 3.197343609051851e-01 3.197343597039201e-01 1.20126e-09 3.42802e-09 2 3.516543870263782e-01 3.516543869000041e-01 1.26374e-10 1.78697e-09 3 8.480629897400415e-01 8.480629896490224e-01 9.10191e-11 1.09589e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 7.038423149765961e-01 7.038423149659057e-01 1.06904e-11 4.45448e-10 2 -9.250322936354971e-01 -9.250322937371281e-01 1.01631e-10 1.70602e-09 3 1.945861849891168e+00 1.945861850796553e+00 9.05386e-10 8.45260e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 2.975850819713071e-01 2.975850819704779e-01 8.29115e-13 1.72614e-09 2 -6.804592935244355e-01 -6.804592935544207e-01 2.99852e-11 9.68884e-10 3 -5.409591353362457e-01 -5.409591352564372e-01 7.98085e-11 1.89993e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.064686231306438e+00 -1.064686231090140e+00 2.16299e-10 4.03404e-09 2 -2.209502501979031e+00 -2.209502501682884e+00 2.96147e-10 2.77897e-09 3 -7.163220222022844e-01 -7.163220222626356e-01 6.03513e-11 1.39250e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 9.763525931082941e-01 9.763525932635840e-01 1.55290e-10 1.70182e-09 2 1.168959578752319e+00 1.168959580306751e+00 1.55443e-09 4.69629e-10 3 -1.414348251583372e+00 -1.414348251630761e+00 4.73894e-11 1.39997e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.098416407883337e+00 2.098416407963990e+00 8.06524e-11 3.09811e-10 2 -2.257749623982752e+00 -2.257749623980188e+00 2.56373e-12 2.99423e-09 3 2.328750234623759e+00 2.328750234730777e+00 1.07018e-10 1.69758e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.903862560495692e+00 -2.903862560498126e+00 2.43361e-12 8.97875e-10 2 1.695058571389001e+00 1.695058571876845e+00 4.87845e-10 6.82365e-10 3 1.845131597392789e+00 1.845131597982417e+00 5.89627e-10 1.39883e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.111508176964573e+00 -1.111508176922795e+00 4.17779e-11 9.23336e-10 2 -1.220021879875102e+00 -1.220021879774110e+00 1.00991e-10 2.00592e-09 3 1.587016881817335e+00 1.587016882725484e+00 9.08149e-10 1.44314e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 2.912683334135221e+00 2.912683334083701e+00 5.15206e-11 4.46901e-09 2 9.050446542113939e-01 9.050446545805667e-01 3.69173e-10 1.36822e-09 3 -1.726072893478815e-01 -1.726072890908369e-01 2.57045e-10 2.01320e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.770175006361665e+00 -1.770175006796507e+00 4.34842e-10 9.42306e-08 * 2 -4.531974564536738e-01 -4.531974564945941e-01 4.09203e-11 8.47523e-10 3 -1.554024783005758e+00 -1.554024783244668e+00 2.38910e-10 1.44345e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 7.895828865090743e-01 7.895828868800131e-01 3.70939e-10 1.92100e-09 2 -1.545421918745650e-01 -1.545421941580178e-01 2.28345e-09 8.64899e-09 * 3 -7.294022892537473e-01 -7.294022884814667e-01 7.72281e-10 1.15113e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.041873742935877e+00 -1.041873743095122e+00 1.59245e-10 1.18116e-09 2 1.026494836923502e+00 1.026494836831279e+00 9.22231e-11 1.20572e-09 3 1.407451819992109e+00 1.407451820054909e+00 6.27998e-11 9.49258e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.090964717640239e+00 2.090964717930323e+00 2.90084e-10 1.57992e-09 2 -6.041067074039044e-01 -6.041067077843594e-01 3.80455e-10 1.39612e-09 3 3.051015115377964e+00 3.051015115353845e+00 2.41185e-11 1.98141e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.816778010854461e+00 -1.816778010864015e+00 9.55391e-12 5.61112e-10 2 1.577825865496828e+00 1.577825865393009e+00 1.03819e-10 7.82444e-10 3 -1.703895737271470e+00 -1.703895737148508e+00 1.22962e-10 1.82028e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 2.395583184798285e+00 2.395583184678315e+00 1.19970e-10 6.40034e-10 2 1.074758130216523e+00 1.074758130193768e+00 2.27554e-11 7.95547e-08 * 3 -1.867203684621709e+00 -1.867203684215992e+00 4.05717e-10 4.82449e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 8.738673742154113e-01 8.738673742174184e-01 2.00717e-12 7.22492e-10 2 2.360875389246775e+00 2.360875389225791e+00 2.09841e-11 3.16392e-09 3 1.832545712227934e+00 1.832545711477607e+00 7.50327e-10 1.78610e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 6.664161030321223e-01 6.664161033178406e-01 2.85718e-10 1.86634e-09 2 -1.445808781168417e+00 -1.445808781924247e+00 7.55830e-10 8.33130e-10 3 1.251355114325418e+00 1.251355114042439e+00 2.82979e-10 1.47199e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.124881818933561e-01 -1.124881817211439e-01 1.72212e-10 1.76918e-09 2 1.346464708994256e+00 1.346464710308150e+00 1.31389e-09 3.75897e-09 3 -1.214093041152877e+00 -1.214093041102750e+00 5.01268e-11 7.86102e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.442841502379510e+00 1.442841502367141e+00 1.23688e-11 6.31449e-10 2 -1.526295852399566e+00 -1.526295852770882e+00 3.71317e-10 6.44658e-10 3 -1.595835412863476e+00 -1.595835412719740e+00 1.43736e-10 1.24834e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.998786168853052e+00 -1.998786168937182e+00 8.41298e-11 2.14147e-09 2 6.742033102032378e-01 6.742033101857147e-01 1.75231e-11 2.95138e-09 3 4.023441455675570e-01 4.023441455260245e-01 4.15324e-11 1.53659e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -6.974411762425381e-01 -6.974411760293309e-01 2.13207e-10 3.94977e-09 2 -1.163828894548310e+00 -1.163828894737487e+00 1.89177e-10 1.57311e-09 3 -9.349452191551713e-01 -9.349452192630288e-01 1.07858e-10 2.40364e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -5.619656964857834e-01 -5.619656965871057e-01 1.01322e-10 4.23927e-10 2 3.482881096702002e-01 3.482881098053051e-01 1.35105e-10 6.44245e-10 3 2.802086700760025e-02 2.802086701520131e-02 7.60106e-12 1.84199e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.171391368826607e-01 -2.171391378097554e-01 9.27095e-10 3.08994e-09 2 -1.167341193081047e+00 -1.167341193006045e+00 7.50022e-11 1.26304e-09 3 -6.176787159551502e-01 -6.176787153410225e-01 6.14128e-10 4.65058e-10 ----------------------------------------------------------------------------------------------------- * 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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 4.26959e-09 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 = Cr Fe Ni | a0 = 3.531348905181949 | (Configuration in file "config-CrFeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 4.634031303712920e-01 4.634031303484594e-01 2.28327e-11 1.55928e-09 2 7.391234629283927e-01 7.391234629143215e-01 1.40712e-11 9.68597e-10 3 2.737179156165143e-01 2.737179154931398e-01 1.23374e-10 5.18038e-10 ----------------------------------------------------------------------------------------------------- 2 Cr 1 1.015689862547063e+00 1.015689862474554e+00 7.25091e-11 1.71675e-09 2 -2.418555692792622e+00 -2.418555692735015e+00 5.76068e-11 1.67053e-09 3 -1.911826936920569e+00 -1.911826936812951e+00 1.07618e-10 9.78903e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.689122780188691e+00 1.689122780696532e+00 5.07840e-10 2.72758e-09 2 -6.214991193407297e-01 -6.214991195303474e-01 1.89618e-10 9.47594e-10 3 7.515179917721173e-01 7.515179917712507e-01 8.66640e-13 1.00611e-09 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -4.788880604766504e-01 -4.788880603264356e-01 1.50215e-10 1.25943e-09 2 7.957645339826903e-01 7.957645342643014e-01 2.81611e-10 9.42270e-10 3 1.105397366651827e+00 1.105397366982738e+00 3.30911e-10 2.03015e-09 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -1.723317170834022e+00 -1.723317170935519e+00 1.01497e-10 7.97556e-10 2 -1.201498250126267e+00 -1.201498250141166e+00 1.48990e-11 1.85770e-09 3 -5.722000971458183e-01 -5.722000972252107e-01 7.93924e-11 2.33187e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.456035278480376e+00 1.456035278561288e+00 8.09124e-11 1.49601e-09 2 1.884033791450782e-01 1.884033788670914e-01 2.77987e-10 1.21394e-09 3 -5.381694985747114e-01 -5.381694988943813e-01 3.19670e-10 1.33168e-09 ----------------------------------------------------------------------------------------------------- 7 Fe 1 2.435868373067896e+00 2.435868373108731e+00 4.08349e-11 1.14264e-09 2 -3.268380644099390e-01 -3.268380645071344e-01 9.71955e-11 6.27550e-10 3 -8.711227595870080e-01 -8.711227602600574e-01 6.73049e-10 4.54433e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.346452272078535e+00 -1.346452271380832e+00 6.97702e-10 9.60542e-10 2 -4.138368513897547e-01 -4.138368513929807e-01 3.22592e-12 4.67521e-10 3 2.448730379826297e+00 2.448730379941731e+00 1.15434e-10 1.29652e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 -8.622700629498049e-01 -8.622700617971274e-01 1.15268e-09 2.29281e-10 2 1.493069919170863e+00 1.493069920228298e+00 1.05743e-09 2.15266e-09 3 3.741909853313609e-01 3.741909853364885e-01 5.12762e-12 4.44111e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -2.287805904134310e+00 -2.287805904510026e+00 3.75715e-10 2.06894e-09 2 1.160903983955384e-01 1.160903981136218e-01 2.81917e-10 2.08207e-09 3 -1.410226125716782e+00 -1.410226125917866e+00 2.01084e-10 1.22198e-10 ----------------------------------------------------------------------------------------------------- 11 Cr 1 -2.086612054371482e+00 -2.086612054293371e+00 7.81113e-11 3.05308e-09 2 1.282217495072724e+00 1.282217494884049e+00 1.88676e-10 2.24324e-09 3 1.423501828209545e+00 1.423501827952332e+00 2.57213e-10 1.68068e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.472975898903069e+00 1.472975898695947e+00 2.07122e-10 1.55353e-09 2 -1.402235252789658e+00 -1.402235252716478e+00 7.31806e-11 3.27353e-09 3 2.396160031818021e-01 2.396160032500841e-01 6.82820e-11 8.67337e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 9.939020814102374e-01 9.939020811496783e-01 2.60559e-10 1.17884e-09 2 1.938565628585622e+00 1.938565628696781e+00 1.11158e-10 1.18979e-09 3 -1.559146190261723e+00 -1.559146190271623e+00 9.89964e-12 3.15456e-10 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -7.501191269970899e-01 -7.501191269749280e-01 2.21619e-11 8.56886e-10 2 -9.683663820113086e-01 -9.683663819565654e-01 5.47432e-11 1.20958e-09 3 9.808263597686754e-01 9.808263597163047e-01 5.23707e-11 1.95629e-09 ----------------------------------------------------------------------------------------------------- 15 Cr 1 -6.718484653642226e-01 -6.718484654612549e-01 9.70323e-11 1.24713e-10 2 1.948039500341298e+00 1.948039500895791e+00 5.54494e-10 4.50809e-10 3 -2.976188398001133e-01 -2.976188394793256e-01 3.20788e-10 1.03795e-09 ----------------------------------------------------------------------------------------------------- 16 Cr 1 2.349197074524513e+00 2.349197075033978e+00 5.09464e-10 3.44126e-09 2 -7.824484238389738e-01 -7.824484240330790e-01 1.94105e-10 1.96047e-09 3 1.934535718014385e+00 1.934535717983028e+00 3.13569e-11 7.45256e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.323484098401958e+00 -2.323484098419581e+00 1.76228e-11 3.48761e-10 2 -6.961533939198313e-01 -6.961533939865443e-01 6.67130e-11 6.23022e-10 3 -1.168553862260677e+00 -1.168553862339250e+00 7.85723e-11 6.45485e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 2.028215781370621e+00 2.028215781260100e+00 1.10521e-10 1.87665e-10 2 8.721882694673007e-01 8.721882688564973e-01 6.10803e-10 1.56859e-09 3 -1.444375145798136e+00 -1.444375145621259e+00 1.76877e-10 2.63700e-09 ----------------------------------------------------------------------------------------------------- 19 Cr 1 1.443765275019303e+00 1.443765274549727e+00 4.69576e-10 9.50979e-10 2 -7.889829224970399e-01 -7.889829222370827e-01 2.59957e-10 1.58628e-09 3 1.940302004487671e+00 1.940302004758884e+00 2.71214e-10 4.72573e-09 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 4.370441060213994e-01 4.370441063829870e-01 3.61588e-10 1.25898e-09 2 6.784051259057162e-01 6.784051258893482e-01 1.63680e-11 2.75006e-09 3 -5.648719598639707e-01 -5.648719600719917e-01 2.08021e-10 2.00494e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.344869740561131e+00 -1.344869740471064e+00 9.00671e-11 1.49330e-09 2 6.926228005188736e-01 6.926228006334952e-01 1.14622e-10 2.44605e-09 3 1.118292843591570e+00 1.118292843449958e+00 1.41612e-10 1.56779e-09 ----------------------------------------------------------------------------------------------------- 22 Cr 1 -4.827299011236577e-01 -4.827299010831115e-01 4.05462e-11 3.74187e-09 2 -1.378120085706531e+00 -1.378120085822461e+00 1.15930e-10 2.00697e-09 3 6.627294062658809e-01 6.627294055921722e-01 6.73709e-10 2.27333e-09 ----------------------------------------------------------------------------------------------------- 23 Cr 1 -6.846970696849687e-01 -6.846970696928223e-01 7.85361e-12 1.06155e-09 2 8.856789515550523e-01 8.856789516061924e-01 5.11401e-11 2.77745e-10 3 -9.657875785851733e-01 -9.657875788920109e-01 3.06838e-10 7.07636e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -3.936170404536886e-01 -3.936170404535544e-01 1.34170e-13 3.73574e-10 2 -4.788095177332574e-01 -4.788095180794136e-01 3.46156e-10 1.68421e-09 3 -6.956608731113153e-01 -6.956608730517401e-01 5.95752e-11 7.18718e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.775308525815287e+00 -1.775308526078976e+00 2.63689e-10 2.66172e-09 2 9.145507934929098e-01 9.145507936363988e-01 1.43489e-10 1.24160e-09 3 -1.281460404642015e-01 -1.281460401386917e-01 3.25510e-10 1.00033e-09 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -2.146698029913934e+00 -2.146698029812284e+00 1.01650e-10 7.88883e-10 2 1.950066396481663e+00 1.950066396309393e+00 1.72270e-10 7.12478e-10 3 -4.434170473211614e-01 -4.434170475878674e-01 2.66706e-10 1.87087e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -2.600450883455621e-01 -2.600450882743925e-01 7.11696e-11 1.19124e-09 2 2.664992300972663e-01 2.664992298465219e-01 2.50744e-10 1.20728e-09 3 5.173870324120378e-01 5.173870321781925e-01 2.33845e-10 9.70548e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.310909114172064e+00 1.310909114217833e+00 4.57687e-11 5.28754e-10 2 -1.365022432120330e+00 -1.365022432071678e+00 4.86526e-11 1.69172e-09 3 -1.220915539724243e+00 -1.220915539619227e+00 1.05016e-10 1.59102e-09 ----------------------------------------------------------------------------------------------------- 29 Fe 1 2.372830297859230e+00 2.372830298345126e+00 4.85896e-10 1.21260e-09 2 -2.039439020152697e+00 -2.039439020268173e+00 1.15476e-10 9.20264e-10 3 2.840061133505567e-01 2.840061137486746e-01 3.98118e-10 9.76424e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.704420991614949e+00 2.704420991483613e+00 1.31336e-10 3.95327e-10 2 -5.789722378096001e-01 -5.789722376166369e-01 1.92963e-10 1.19533e-09 3 -4.059403795489864e+00 -4.059403795566117e+00 7.62528e-11 8.23723e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 -1.545461096418673e-01 -1.545461098548826e-01 2.13015e-10 3.72151e-10 2 7.509761501996635e-01 7.509761503668890e-01 1.67226e-10 1.74885e-09 3 8.132161578104170e-01 8.132161578023017e-01 8.11529e-12 1.78350e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 -2.400071324402532e+00 -2.400071324406921e+00 4.38893e-12 1.62753e-10 2 -5.148438870211305e-02 -5.148438757059795e-02 1.13152e-09 1.41677e-09 3 2.983474184334807e+00 2.983474185123415e+00 7.88608e-10 1.22132e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 2.19778e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.19778e-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 2.19778e-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.