!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002 Supported species : Mg Y 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 = Mg | a0 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.280409714287540e-02 1.280409714255632e-02 3.19083e-13 9.29846e-12 2 -1.357433850221798e-01 -1.357433850201336e-01 2.04628e-12 8.54555e-12 3 -1.528234800502086e-01 -1.528234800605871e-01 1.03785e-11 3.16381e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874763e-01 2.59298e-12 1.40388e-11 2 2.825067074299539e-01 2.825067074236238e-01 6.33010e-12 2.53203e-11 3 3.104502442423324e-01 3.104502442440824e-01 1.74999e-12 4.52127e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056025e-01 1.98452e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455864e-01 5.93020e-12 8.11793e-11 3 -4.970557050310950e-02 -4.970557050448677e-02 1.37727e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102553e-01 4.78995e-12 3.03207e-11 2 1.224696660935961e-01 1.224696661001669e-01 6.57077e-12 1.61557e-11 3 1.897845997645996e-01 1.897845997597099e-01 4.88973e-12 6.80105e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404183e-03 2.24428e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800685e-01 2.04997e-12 3.00301e-11 3 -7.998889842611083e-04 -7.998889852312492e-04 9.70141e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086187e-01 3.58269e-13 5.61025e-11 2 3.834075133658419e-01 3.834075133604894e-01 5.35255e-12 2.53981e-11 3 -4.157060911592535e-01 -4.157060911587472e-01 5.06317e-13 1.10004e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383413e-01 5.76428e-13 7.86362e-11 2 -9.383928883679353e-01 -9.383928883760329e-01 8.09752e-12 2.98054e-11 3 -5.634860588971751e-01 -5.634860589228480e-01 2.56729e-11 6.28683e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246654e-01 1.06802e-11 4.49303e-11 2 -5.961904953601254e-01 -5.961904953431023e-01 1.70230e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185688e-01 1.00029e-11 6.62919e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643251e-02 2.10670e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387349e-01 1.32799e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352878e-01 1.33002e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588578e-01 2.12552e-12 2.96374e-11 2 2.360492376308351e-01 2.360492376306399e-01 1.95260e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990334e-01 9.55180e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210353e-01 2.62845e-12 1.61474e-10 2 -1.720100081460688e-01 -1.720100081507643e-01 4.69547e-12 2.55316e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28425e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676187e-02 4.14896e-12 1.60745e-11 2 2.023050803722748e-01 2.023050803763848e-01 4.11005e-12 3.83844e-11 3 1.736192167986717e-01 1.736192167927585e-01 5.91319e-12 3.60322e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554156e-01 1.78396e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534673e-01 3.37619e-12 3.58391e-11 3 -8.837768731632938e-01 -8.837768731628233e-01 4.70513e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529741e-02 1.09840e-11 1.22245e-11 2 1.642217792829270e-03 1.642217792082499e-03 7.46770e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632787e-01 8.95312e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217934e-01 4.85267e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016857e-03 6.74323e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049038e-01 4.73624e-12 9.04160e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965140e-01 1.58834e-12 5.71542e-11 2 6.367907398995301e-01 6.367907399226730e-01 2.31429e-11 6.94679e-11 3 2.678776032197899e-01 2.678776032218251e-01 2.03526e-12 3.10226e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990736e-01 2.88791e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542771e-02 5.56777e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400654e-01 8.43908e-13 2.42227e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584691e-01 5.93584e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990138e-01 3.00437e-12 7.97116e-11 3 -2.632109803216722e-01 -2.632109803310950e-01 9.42274e-12 1.98794e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431442e-01 5.50407e-11 8.59738e-11 2 -1.655763071360011e-01 -1.655763071318901e-01 4.11099e-12 4.08621e-11 3 2.425233122734533e-01 2.425233122865106e-01 1.30573e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368186e-02 8.93580e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224277e-01 1.31462e-12 9.82401e-11 3 3.127360590554164e-02 3.127360588183861e-02 2.37030e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430758e-01 5.24891e-12 5.04522e-11 2 1.593842196879380e-01 1.593842196793264e-01 8.61153e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656514e-01 1.13481e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231889e-02 1.20091e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068859e-01 1.33874e-11 1.39413e-11 3 8.747265225490027e-01 8.747265225478700e-01 1.13276e-12 1.29728e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390133e-02 1.08177e-14 5.02403e-11 2 7.789697880772140e-02 7.789697880934922e-02 1.62782e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615277e-02 6.46920e-13 1.33112e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040819e-02 2.59158e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709745e-01 2.23754e-12 9.96618e-11 3 -3.150959572985779e-01 -3.150959573020283e-01 3.45041e-12 8.86598e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081668e-01 3.29715e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427164e-01 3.41838e-12 4.11951e-11 3 8.769876516808950e-02 8.769876513472469e-02 3.33648e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674451e-01 1.66361e-12 4.67530e-11 2 3.105295839382833e-01 3.105295839469587e-01 8.67545e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114082e-01 3.30780e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052457e-01 1.33776e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277304e+00 1.50369e-11 5.02762e-11 3 1.734739264580034e-01 1.734739264595860e-01 1.58262e-12 7.20950e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022601e-01 7.67497e-13 1.39386e-11 2 4.892400503540056e-01 4.892400503564877e-01 2.48207e-12 2.91416e-11 3 -1.556166376682222e-02 -1.556166375995549e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445171e-01 1.19497e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139738e-01 4.97930e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153290e-01 1.69240e-11 9.68253e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720648e-02 3.32401e-13 5.84246e-11 2 3.508405787109570e-01 3.508405787269973e-01 1.60403e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289101e-02 2.32447e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268522e-01 6.67244e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659190e-01 2.02238e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370694e-01 1.02220e-11 1.48530e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876708e-01 6.22818e-12 2.10630e-11 2 3.704788957148902e-01 3.704788957175897e-01 2.69951e-12 6.58511e-11 3 2.532683769885102e-01 2.532683769953695e-01 6.85929e-12 5.60284e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.21284e-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 = Y | a0 = 5.117240905761719 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 2.065228004810293e-01 2.065228004885324e-01 7.50316e-12 6.53092e-11 2 1.631793128850695e-01 1.631793128914927e-01 6.42311e-12 1.11003e-11 3 1.796971748604554e-01 1.796971748620629e-01 1.60749e-12 8.47075e-12 ----------------------------------------------------------------------------------------------------- 2 Y 1 -4.265223498978115e-01 -4.265223499274218e-01 2.96103e-11 5.20100e-11 2 -1.494245671884732e-01 -1.494245671882737e-01 1.99590e-13 9.44079e-10 3 6.946124663802380e-01 6.946124663882415e-01 8.00349e-12 1.42357e-10 ----------------------------------------------------------------------------------------------------- 3 Y 1 -2.020462832650743e-01 -2.020462832611774e-01 3.89683e-12 4.72888e-10 2 3.190051746810690e-01 3.190051747203642e-01 3.92951e-11 3.11848e-10 3 -2.384313486439357e-01 -2.384313486969977e-01 5.30620e-11 5.01083e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 3.423363969401492e-01 3.423363969481832e-01 8.03402e-12 2.25448e-10 2 1.671895452399078e-01 1.671895452316745e-01 8.23339e-12 1.03279e-09 3 -7.256941066545456e-01 -7.256941066841267e-01 2.95811e-11 1.36351e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 -1.011808535544738e-01 -1.011808535865853e-01 3.21115e-11 8.00251e-11 2 -2.660164152876123e-01 -2.660164152843291e-01 3.28321e-12 7.05278e-11 3 -2.456942294546503e-01 -2.456942294704725e-01 1.58222e-11 6.52502e-11 ----------------------------------------------------------------------------------------------------- 6 Y 1 3.754940641125015e-01 3.754940640999051e-01 1.25964e-11 1.93369e-11 2 1.829068301850427e-01 1.829068302249423e-01 3.98995e-11 2.92935e-10 3 -5.690959467955855e-01 -5.690959467650819e-01 3.05036e-11 3.14433e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 6.727031647967049e-01 6.727031648084044e-01 1.16995e-11 2.07330e-11 2 -9.580003021702058e-01 -9.580003021788048e-01 8.59901e-12 3.01590e-11 3 2.934130637532338e-01 2.934130637364414e-01 1.67924e-11 3.60189e-11 ----------------------------------------------------------------------------------------------------- 8 Y 1 -7.502326826337478e-01 -7.502326826396154e-01 5.86764e-12 1.67889e-09 * 2 3.989633730965766e-01 3.989633730765298e-01 2.00467e-11 2.47519e-10 3 -4.053205270189116e-01 -4.053205269991334e-01 1.97782e-11 9.67456e-11 ----------------------------------------------------------------------------------------------------- 9 Y 1 1.189536261693034e-01 1.189536261930773e-01 2.37740e-11 4.22406e-11 2 8.080542283231097e-02 8.080542282843622e-02 3.87475e-12 4.68139e-11 3 1.856383342819062e-01 1.856383342817692e-01 1.36974e-13 1.74345e-10 ----------------------------------------------------------------------------------------------------- 10 Y 1 -8.614670081992153e-02 -8.614670082140616e-02 1.48463e-12 6.02410e-10 2 -9.560737463412287e-02 -9.560737464320869e-02 9.08582e-12 2.52773e-10 3 -1.896288335184283e-01 -1.896288335040750e-01 1.43533e-11 1.05920e-10 ----------------------------------------------------------------------------------------------------- 11 Y 1 -1.031307044953878e+00 -1.031307044983157e+00 2.92788e-11 5.93629e-10 2 5.877240295536696e-01 5.877240295949818e-01 4.13122e-11 1.13729e-10 3 -6.178464219661064e-01 -6.178464219442295e-01 2.18769e-11 4.52836e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -5.070147765895673e-02 -5.070147765943776e-02 4.81025e-13 1.03091e-11 2 -1.759166924214040e-01 -1.759166924363272e-01 1.49232e-11 1.16794e-10 3 1.531020503406408e-01 1.531020503371250e-01 3.51577e-12 2.53290e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 -4.789917506098313e-01 -4.789917506123461e-01 2.51477e-12 2.44629e-10 2 -2.734352352084525e-01 -2.734352351975471e-01 1.09054e-11 2.61403e-11 3 2.582189086569226e-01 2.582189086511302e-01 5.79242e-12 8.55534e-10 ----------------------------------------------------------------------------------------------------- 14 Y 1 5.826355214483623e-01 5.826355214676260e-01 1.92637e-11 4.90400e-10 2 6.437784716303928e-01 6.437784716388084e-01 8.41560e-12 3.24042e-10 3 -5.021115935045241e-01 -5.021115935205069e-01 1.59829e-11 1.83429e-10 ----------------------------------------------------------------------------------------------------- 15 Y 1 2.675425979260500e-01 2.675425979234224e-01 2.62762e-12 9.35795e-11 2 1.290584087685747e-01 1.290584087486366e-01 1.99380e-11 1.09015e-10 3 -6.084351523576657e-02 -6.084351524327174e-02 7.50517e-12 1.11958e-10 ----------------------------------------------------------------------------------------------------- 16 Y 1 -1.160369734033839e-01 -1.160369733742754e-01 2.91085e-11 2.64990e-09 * 2 -3.018262315361551e-01 -3.018262315331363e-01 3.01886e-12 9.92277e-11 3 2.800190071051972e-01 2.800190070949083e-01 1.02889e-11 8.84857e-10 ----------------------------------------------------------------------------------------------------- 17 Y 1 -3.101064252357301e-01 -3.101064252208229e-01 1.49072e-11 3.32515e-10 2 -6.721845244372932e-01 -6.721845244422224e-01 4.92928e-12 4.67244e-11 3 -3.949782830154721e-01 -3.949782830394751e-01 2.40031e-11 5.08642e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 3.580523522762390e-01 3.580523523098863e-01 3.36473e-11 1.93686e-10 2 -7.335789302825826e-01 -7.335789302559015e-01 2.66811e-11 2.91001e-10 3 1.640150632007415e-01 1.640150632048940e-01 4.15254e-12 2.10381e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 1.790258491759987e-01 1.790258491741326e-01 1.86606e-12 1.07205e-10 2 -2.517553553744115e-01 -2.517553553862247e-01 1.18132e-11 9.21121e-11 3 2.228611379571049e-01 2.228611379503532e-01 6.75174e-12 2.02317e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 -3.993364993445423e-01 -3.993364993458031e-01 1.26082e-12 6.30254e-11 2 5.574749414539557e-01 5.574749414590083e-01 5.05262e-12 4.99515e-11 3 8.061301233870046e-01 8.061301233828437e-01 4.16089e-12 6.00097e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 -1.239824062999278e-01 -1.239824063059457e-01 6.01794e-12 3.28265e-10 2 1.059165776930749e-02 1.059165778442976e-02 1.51223e-11 1.44397e-10 3 -8.063814710784228e-02 -8.063814709737412e-02 1.04682e-11 1.63439e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 5.275763398810179e-01 5.275763398646153e-01 1.64027e-11 3.11698e-10 2 -6.867160036185879e-01 -6.867160035953969e-01 2.31910e-11 1.20506e-09 * 3 5.270085617441224e-01 5.270085617080014e-01 3.61210e-11 7.41718e-12 ----------------------------------------------------------------------------------------------------- 23 Y 1 4.188420616956741e-01 4.188420617151469e-01 1.94729e-11 2.33075e-10 2 -3.103812604591769e-01 -3.103812604586516e-01 5.25247e-13 7.25007e-11 3 2.347000627130541e-01 2.347000627119213e-01 1.13276e-12 1.15333e-10 ----------------------------------------------------------------------------------------------------- 24 Y 1 -3.626901624254015e-01 -3.626901624775279e-01 5.21264e-11 1.37341e-10 2 2.345459799878812e-01 2.345459799415073e-01 4.63739e-11 7.33058e-10 3 -2.145682761427168e-01 -2.145682761405531e-01 2.16366e-12 6.65268e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 2.628478866170130e-01 2.628478865471965e-01 6.98165e-11 1.72847e-10 2 4.902560353789602e-01 4.902560354100846e-01 3.11244e-11 1.15726e-10 3 3.468331023520184e-02 3.468331024472995e-02 9.52811e-12 3.35439e-11 ----------------------------------------------------------------------------------------------------- 26 Y 1 -3.114475373858431e-01 -3.114475373901993e-01 4.35613e-12 7.80481e-10 2 -4.869157127925674e-01 -4.869157127879828e-01 4.58461e-12 1.03887e-10 3 2.150169145969332e-01 2.150169145758776e-01 2.10555e-11 1.62797e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 -4.618238399386430e-01 -4.618238399613779e-01 2.27349e-11 1.44088e-09 * 2 3.228940671734803e-01 3.228940671820167e-01 8.53634e-12 3.25375e-11 3 -3.948315175216880e-01 -3.948315175392209e-01 1.75329e-11 1.86437e-10 ----------------------------------------------------------------------------------------------------- 28 Y 1 2.869635994228432e-01 2.869635994273756e-01 4.53243e-12 4.97224e-11 2 -2.766675863053227e-01 -2.766675862975769e-01 7.74586e-12 1.46311e-10 3 -2.454404542616808e-01 -2.454404542995248e-01 3.78440e-11 6.74280e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 3.846461454790449e-02 3.846461457146371e-02 2.35592e-11 3.01939e-10 2 7.635639284344763e-01 7.635639284397630e-01 5.28666e-12 6.16265e-10 3 1.822262510316701e-01 1.822262510788719e-01 4.72018e-11 1.11410e-09 * ----------------------------------------------------------------------------------------------------- 30 Y 1 1.602094768485266e-01 1.602094768407842e-01 7.74236e-12 9.66209e-11 2 3.672266452148275e-01 3.672266451960884e-01 1.87390e-11 2.96866e-10 3 3.925879230929729e-01 3.925879230888812e-01 4.09167e-12 2.09663e-10 ----------------------------------------------------------------------------------------------------- 31 Y 1 2.618627378914873e-01 2.618627378927790e-01 1.29169e-12 6.09154e-10 2 2.225998832667765e-01 2.225998832810335e-01 1.42570e-11 1.83160e-10 3 1.701299097141613e-01 1.701299097177132e-01 3.55191e-12 4.79045e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 1.525198971963628e-01 1.525198971719308e-01 2.44320e-11 1.21153e-09 * 2 -3.337515835911450e-03 -3.337515823756720e-03 1.21547e-11 2.56893e-10 3 -1.089370622097068e-01 -1.089370622116950e-01 1.98827e-12 1.69006e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 3.64185e-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 = Mg Y | a0 = 4.796092560274881 | (Configuration in file "config-MgY.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -1.001313135625151e-01 -1.001313135671300e-01 4.61485e-12 9.47610e-11 2 -3.440338783257551e-01 -3.440338783113943e-01 1.43608e-11 1.26730e-10 3 -5.292389503707402e-01 -5.292389503366024e-01 3.41378e-11 4.93285e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -7.327968417205285e-03 -7.327968419638536e-03 2.43325e-12 2.96531e-10 2 -1.782465597394450e-01 -1.782465597362507e-01 3.19431e-12 4.09148e-12 3 8.060780440768910e-02 8.060780440299030e-02 4.69880e-12 3.80773e-11 ----------------------------------------------------------------------------------------------------- 3 Y 1 -2.378471557578839e-01 -2.378471557857592e-01 2.78753e-11 5.12734e-11 2 3.935306074754776e-01 3.935306074654230e-01 1.00546e-11 8.20171e-11 3 -6.343727851148725e-01 -6.343727850985654e-01 1.63071e-11 2.93017e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 2.880428555791851e-01 2.880428555650423e-01 1.41428e-11 5.80954e-11 2 -1.425910323362594e-01 -1.425910323325165e-01 3.74289e-12 2.50725e-10 3 1.508621290489671e-01 1.508621290272469e-01 2.17202e-11 2.28855e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -1.347115604177246e-02 -1.347115604259386e-02 8.21400e-13 7.96915e-11 2 -1.691421607742199e-01 -1.691421607837587e-01 9.53884e-12 3.15509e-09 * 3 -1.181694796491461e-01 -1.181694796459203e-01 3.22581e-12 3.80821e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.290898550558358e-03 -1.290898548178481e-03 2.37988e-12 1.02577e-10 2 -5.370466407263558e-02 -5.370466407409990e-02 1.46431e-12 1.07720e-09 * 3 3.687140627223641e-02 3.687140627745011e-02 5.21370e-12 5.21963e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.937322651337870e-01 2.937322651024297e-01 3.13574e-11 4.87286e-11 2 -3.820696546062962e-01 -3.820696546046567e-01 1.63941e-12 4.49720e-11 3 -7.911543168812518e-01 -7.911543168868898e-01 5.63793e-12 7.04632e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 6.241242284488548e-01 6.241242284345574e-01 1.42975e-11 1.27935e-10 2 -2.553760592834475e-01 -2.553760593138764e-01 3.04288e-11 1.35874e-09 * 3 -1.490394132586323e-01 -1.490394132563002e-01 2.33211e-12 5.27799e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.253203513812611e-01 -3.253203513901702e-01 8.90910e-12 8.21771e-10 * 2 -4.615652980221892e-02 -4.615652979252816e-02 9.69076e-12 3.41619e-11 3 -3.203836219870455e-01 -3.203836219929091e-01 5.86359e-12 5.66818e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 -1.517699726051281e-01 -1.517699726111729e-01 6.04483e-12 1.15247e-09 * 2 3.882553839777865e-01 3.882553839763752e-01 1.41132e-12 1.02846e-10 3 -5.980515820976702e-01 -5.980515821095777e-01 1.19075e-11 4.06131e-11 ----------------------------------------------------------------------------------------------------- 11 Y 1 -2.165231756134617e-01 -2.165231756357668e-01 2.23050e-11 1.23836e-11 2 -6.822641447314033e-01 -6.822641447289053e-01 2.49800e-12 8.69516e-12 3 -5.765205165237686e-01 -5.765205165386177e-01 1.48491e-11 2.33399e-10 ----------------------------------------------------------------------------------------------------- 12 Y 1 -6.329028354189133e-01 -6.329028354290498e-01 1.01364e-11 9.51462e-11 2 6.938662210634694e-01 6.938662210555624e-01 7.90701e-12 7.72568e-11 3 2.999722782544582e-01 2.999722782470585e-01 7.39975e-12 1.42724e-10 ----------------------------------------------------------------------------------------------------- 13 Y 1 5.234241791524464e-01 5.234241791618121e-01 9.36562e-12 1.07474e-10 2 -1.491020352039761e-01 -1.491020352026299e-01 1.34617e-12 2.84758e-11 3 3.183289961773771e-01 3.183289961652482e-01 1.21290e-11 6.61454e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.762593242573705e-01 -1.762593242527132e-01 4.65733e-12 4.21997e-11 2 -2.072719237320257e-01 -2.072719237306119e-01 1.41379e-12 2.71071e-11 3 4.670429322382912e-02 4.670429327820014e-02 5.43710e-11 1.29706e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -2.161346564722000e-01 -2.161346564638194e-01 8.38060e-12 9.25224e-11 2 1.531266736650715e-01 1.531266736667994e-01 1.72787e-12 5.46277e-11 3 1.937473025543736e-03 1.937473023558369e-03 1.98537e-12 7.81327e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 9.226757721417702e-01 9.226757721202554e-01 2.15148e-11 2.02645e-09 * 2 4.789449252387696e-01 4.789449252333796e-01 5.39008e-12 8.71053e-11 3 1.965039519641069e-01 1.965039519476582e-01 1.64488e-11 2.40355e-09 * ----------------------------------------------------------------------------------------------------- 17 Y 1 -3.888545855714387e-01 -3.888545855750827e-01 3.64403e-12 7.48865e-11 2 -4.914232519388658e-01 -4.914232519456221e-01 6.75632e-12 5.21813e-11 3 -2.804049203009555e-01 -2.804049202854548e-01 1.55007e-11 9.51561e-10 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 -3.078112913845940e-01 -3.078112913576850e-01 2.69090e-11 5.70084e-11 2 2.543196283486679e-01 2.543196283139385e-01 3.47294e-11 1.17018e-10 3 4.822455039788128e-01 4.822455039891016e-01 1.02888e-11 1.18601e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 -1.842278108968973e-02 -1.842278109257516e-02 2.88543e-12 8.73781e-11 2 -1.962505885060970e-01 -1.962505885084549e-01 2.35789e-12 5.36046e-11 3 4.878586488720529e-01 4.878586488636688e-01 8.38413e-12 7.37090e-11 ----------------------------------------------------------------------------------------------------- 20 Y 1 1.750156469251792e-02 1.750156468343865e-02 9.07927e-12 1.03661e-09 * 2 5.052456564545184e-01 5.052456564544785e-01 3.98570e-14 4.57081e-10 3 4.617383844264044e-01 4.617383844291866e-01 2.78222e-12 6.53443e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 3.613111938929887e-01 3.613111938861729e-01 6.81583e-12 1.10300e-10 2 3.088083026598132e-01 3.088083026769898e-01 1.71766e-11 1.42130e-09 * 3 3.129253855768879e-01 3.129253855815158e-01 4.62785e-12 7.45256e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -1.592683298844911e-01 -1.592683298761165e-01 8.37458e-12 2.86996e-11 2 6.442708172900964e-01 6.442708172902112e-01 1.14797e-13 4.35780e-10 3 1.937144779190960e-01 1.937144779153006e-01 3.79538e-12 6.84143e-11 ----------------------------------------------------------------------------------------------------- 23 Y 1 2.957817702870269e-01 2.957817702871620e-01 1.35059e-13 1.61725e-10 2 -2.996285106676770e-01 -2.996285106653094e-01 2.36761e-12 3.30881e-11 3 4.959426001657409e-01 4.959426001652769e-01 4.63962e-13 6.01752e-10 * ----------------------------------------------------------------------------------------------------- 24 Mg 1 9.772258263224649e-02 9.772258263373997e-02 1.49347e-12 1.73476e-10 2 -1.865199365232204e-01 -1.865199365351195e-01 1.18992e-11 4.66840e-11 3 -1.996961181558134e-01 -1.996961181702744e-01 1.44610e-11 1.84419e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.512861619392237e-01 -1.512861619267987e-01 1.24250e-11 5.97188e-11 2 1.656822728135920e-01 1.656822728462926e-01 3.27006e-11 8.43248e-11 3 7.024809495914945e-01 7.024809496296036e-01 3.81091e-11 3.17782e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 -3.416505228284993e-01 -3.416505227717465e-01 5.67528e-11 7.67991e-11 2 -3.313134774910916e-01 -3.313134774840008e-01 7.09077e-12 1.80405e-11 3 6.673142401721813e-01 6.673142401786262e-01 6.44484e-12 5.56251e-11 ----------------------------------------------------------------------------------------------------- 27 Y 1 -5.849157640777242e-01 -5.849157640579012e-01 1.98229e-11 8.39215e-10 * 2 3.515256252344354e-01 3.515256252311875e-01 3.24785e-12 8.77847e-10 * 3 -7.072004851231517e-01 -7.072004851206924e-01 2.45926e-12 6.92840e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 2.333287575214286e-01 2.333287575225382e-01 1.10961e-12 6.63028e-11 2 -8.741632920529667e-02 -8.741632922548243e-02 2.01858e-11 5.03610e-11 3 -1.505787546803159e-01 -1.505787546567471e-01 2.35687e-11 3.86554e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 2.557255987186677e-01 2.557255987178177e-01 8.50042e-13 5.33011e-11 2 1.227663308328640e-01 1.227663308455112e-01 1.26473e-11 1.58397e-10 3 2.208363916651281e-01 2.208363916653408e-01 2.12691e-13 2.90535e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 5.884351323221429e-02 5.884351325343522e-02 2.12209e-11 5.14883e-11 2 1.333262509748388e-01 1.333262509606162e-01 1.42226e-11 5.03112e-11 3 -5.270038116868154e-01 -5.270038116988993e-01 1.20839e-11 7.05063e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 3.111704706392184e-01 3.111704706708823e-01 3.16639e-11 1.01829e-10 2 -6.286482552826227e-01 -6.286482552815130e-01 1.10967e-12 1.40285e-10 3 2.622304285899285e-01 2.622304285925949e-01 2.66637e-12 9.89229e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 -2.521965072184223e-01 -2.521965072093956e-01 9.02672e-12 3.49248e-12 2 2.374902961931530e-01 2.374902961978873e-01 4.73427e-12 7.50680e-11 3 1.627394124982439e-01 1.627394125013264e-01 3.08245e-12 7.75744e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.84358e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.64185e-09 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 3.64185e-09 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.