!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 1.280409714255631e-02 3.19094e-13 9.29844e-12 2 -1.357433850221798e-01 -1.357433850201334e-01 2.04639e-12 8.54555e-12 3 -1.528234800502086e-01 -1.528234800605871e-01 1.03785e-11 3.16383e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874761e-01 2.59276e-12 1.40390e-11 2 2.825067074299539e-01 2.825067074236235e-01 6.33038e-12 2.53204e-11 3 3.104502442423324e-01 3.104502442440822e-01 1.74982e-12 4.52127e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056024e-01 1.99840e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455862e-01 5.92998e-12 8.11788e-11 3 -4.970557050310950e-02 -4.970557050448673e-02 1.37723e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102545e-01 4.78917e-12 3.03202e-11 2 1.224696660935961e-01 1.224696661001668e-01 6.57069e-12 1.61555e-11 3 1.897845997645996e-01 1.897845997597097e-01 4.88992e-12 6.80104e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404178e-03 2.24427e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800680e-01 2.04942e-12 3.00302e-11 3 -7.998889842611083e-04 -7.998889852312482e-04 9.70140e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086185e-01 3.58436e-13 5.61025e-11 2 3.834075133658419e-01 3.834075133604890e-01 5.35294e-12 2.53982e-11 3 -4.157060911592535e-01 -4.157060911587468e-01 5.06650e-13 1.10001e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383410e-01 5.76761e-13 7.86365e-11 2 -9.383928883679353e-01 -9.383928883760322e-01 8.09686e-12 2.98055e-11 3 -5.634860588971751e-01 -5.634860589228475e-01 2.56725e-11 6.28677e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246650e-01 1.06807e-11 4.49299e-11 2 -5.961904953601254e-01 -5.961904953431019e-01 1.70235e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185687e-01 1.00028e-11 6.62919e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643242e-02 2.10661e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387350e-01 1.32798e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352877e-01 1.33019e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588576e-01 2.12530e-12 2.96374e-11 2 2.360492376308351e-01 2.360492376306397e-01 1.95455e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990336e-01 9.55347e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210349e-01 2.62879e-12 1.61473e-10 2 -1.720100081460688e-01 -1.720100081507641e-01 4.69530e-12 2.55317e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28424e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676184e-02 4.14899e-12 1.60745e-11 2 2.023050803722748e-01 2.023050803763847e-01 4.10988e-12 3.83844e-11 3 1.736192167986717e-01 1.736192167927584e-01 5.91335e-12 3.60322e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554154e-01 1.78413e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534669e-01 3.37652e-12 3.58393e-11 3 -8.837768731632938e-01 -8.837768731628237e-01 4.70068e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529737e-02 1.09840e-11 1.22245e-11 2 1.642217792829270e-03 1.642217792082498e-03 7.46771e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632785e-01 8.95423e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217926e-01 4.85345e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016853e-03 6.74319e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049036e-01 4.73607e-12 9.04159e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965136e-01 1.58795e-12 5.71543e-11 2 6.367907398995301e-01 6.367907399226728e-01 2.31427e-11 6.94681e-11 3 2.678776032197899e-01 2.678776032218249e-01 2.03504e-12 3.10225e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990735e-01 2.88802e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542765e-02 5.57332e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400652e-01 8.44075e-13 2.42227e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584690e-01 5.93572e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990135e-01 3.00471e-12 7.97116e-11 3 -2.632109803216722e-01 -2.632109803310948e-01 9.42257e-12 1.98794e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431438e-01 5.50404e-11 8.59737e-11 2 -1.655763071360011e-01 -1.655763071318900e-01 4.11110e-12 4.08622e-11 3 2.425233122734533e-01 2.425233122865104e-01 1.30571e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368185e-02 8.93582e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224278e-01 1.31456e-12 9.82400e-11 3 3.127360590554164e-02 3.127360588183858e-02 2.37031e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430750e-01 5.24980e-12 5.04516e-11 2 1.593842196879380e-01 1.593842196793263e-01 8.61169e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656516e-01 1.13495e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231890e-02 1.20089e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068854e-01 1.33870e-11 1.39414e-11 3 8.747265225490027e-01 8.747265225478694e-01 1.13332e-12 1.29726e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390131e-02 1.07969e-14 5.02404e-11 2 7.789697880772140e-02 7.789697880934913e-02 1.62774e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615273e-02 6.46962e-13 1.33111e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040811e-02 2.59150e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709743e-01 2.23777e-12 9.96618e-11 3 -3.150959572985779e-01 -3.150959573020280e-01 3.45013e-12 8.86597e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081669e-01 3.29714e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427161e-01 3.41810e-12 4.11947e-11 3 8.769876516808950e-02 8.769876513472463e-02 3.33649e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674449e-01 1.66389e-12 4.67534e-11 2 3.105295839382833e-01 3.105295839469589e-01 8.67562e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114078e-01 3.30741e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052459e-01 1.33774e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277303e+00 1.50380e-11 5.02771e-11 3 1.734739264580034e-01 1.734739264595859e-01 1.58246e-12 7.20951e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022596e-01 7.67941e-13 1.39387e-11 2 4.892400503540056e-01 4.892400503564870e-01 2.48140e-12 2.91411e-11 3 -1.556166376682222e-02 -1.556166375995550e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445172e-01 1.19496e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139736e-01 4.97932e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153287e-01 1.69237e-11 9.68255e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720637e-02 3.32290e-13 5.84245e-11 2 3.508405787109570e-01 3.508405787269971e-01 1.60401e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289103e-02 2.32445e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268524e-01 6.67022e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659192e-01 2.02216e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370692e-01 1.02218e-11 1.48531e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876706e-01 6.22796e-12 2.10629e-11 2 3.704788957148902e-01 3.704788957175895e-01 2.69923e-12 6.58512e-11 3 2.532683769885102e-01 2.532683769953692e-01 6.85907e-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 2.065228004885322e-01 7.50297e-12 6.53089e-11 2 1.631793128850695e-01 1.631793128914925e-01 6.42300e-12 1.11004e-11 3 1.796971748604554e-01 1.796971748620627e-01 1.60735e-12 8.47059e-12 ----------------------------------------------------------------------------------------------------- 2 Y 1 -4.265223498978115e-01 -4.265223499274216e-01 2.96101e-11 5.20100e-11 2 -1.494245671884732e-01 -1.494245671882735e-01 1.99729e-13 9.44080e-10 3 6.946124663802380e-01 6.946124663882410e-01 8.00304e-12 1.42357e-10 ----------------------------------------------------------------------------------------------------- 3 Y 1 -2.020462832650743e-01 -2.020462832611774e-01 3.89683e-12 4.72888e-10 2 3.190051746810690e-01 3.190051747203643e-01 3.92953e-11 3.11847e-10 3 -2.384313486439357e-01 -2.384313486969979e-01 5.30622e-11 5.01083e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 3.423363969401492e-01 3.423363969481829e-01 8.03374e-12 2.25448e-10 2 1.671895452399078e-01 1.671895452316745e-01 8.23339e-12 1.03279e-09 3 -7.256941066545456e-01 -7.256941066841260e-01 2.95804e-11 1.36350e-10 ----------------------------------------------------------------------------------------------------- 5 Y 1 -1.011808535544738e-01 -1.011808535865852e-01 3.21114e-11 8.00251e-11 2 -2.660164152876123e-01 -2.660164152843289e-01 3.28337e-12 7.05280e-11 3 -2.456942294546503e-01 -2.456942294704720e-01 1.58217e-11 6.52499e-11 ----------------------------------------------------------------------------------------------------- 6 Y 1 3.754940641125015e-01 3.754940640999048e-01 1.25968e-11 1.93369e-11 2 1.829068301850427e-01 1.829068302249423e-01 3.98996e-11 2.92935e-10 3 -5.690959467955855e-01 -5.690959467650816e-01 3.05039e-11 3.14434e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 6.727031647967049e-01 6.727031648084038e-01 1.16989e-11 2.07321e-11 2 -9.580003021702058e-01 -9.580003021788041e-01 8.59823e-12 3.01589e-11 3 2.934130637532338e-01 2.934130637364411e-01 1.67927e-11 3.60188e-11 ----------------------------------------------------------------------------------------------------- 8 Y 1 -7.502326826337478e-01 -7.502326826396156e-01 5.86786e-12 1.67889e-09 * 2 3.989633730965766e-01 3.989633730765293e-01 2.00472e-11 2.47520e-10 3 -4.053205270189116e-01 -4.053205269991330e-01 1.97786e-11 9.67457e-11 ----------------------------------------------------------------------------------------------------- 9 Y 1 1.189536261693034e-01 1.189536261930772e-01 2.37739e-11 4.22405e-11 2 8.080542283231097e-02 8.080542282843614e-02 3.87483e-12 4.68139e-11 3 1.856383342819062e-01 1.856383342817693e-01 1.36863e-13 1.74345e-10 ----------------------------------------------------------------------------------------------------- 10 Y 1 -8.614670081992153e-02 -8.614670082140609e-02 1.48456e-12 6.02410e-10 2 -9.560737463412287e-02 -9.560737464320863e-02 9.08576e-12 2.52773e-10 3 -1.896288335184283e-01 -1.896288335040749e-01 1.43535e-11 1.05919e-10 ----------------------------------------------------------------------------------------------------- 11 Y 1 -1.031307044953878e+00 -1.031307044983156e+00 2.92779e-11 5.93628e-10 2 5.877240295536696e-01 5.877240295949815e-01 4.13118e-11 1.13729e-10 3 -6.178464219661064e-01 -6.178464219442307e-01 2.18757e-11 4.52820e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -5.070147765895673e-02 -5.070147765943771e-02 4.80976e-13 1.03091e-11 2 -1.759166924214040e-01 -1.759166924363271e-01 1.49231e-11 1.16794e-10 3 1.531020503406408e-01 1.531020503371249e-01 3.51588e-12 2.53291e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 -4.789917506098313e-01 -4.789917506123457e-01 2.51432e-12 2.44629e-10 2 -2.734352352084525e-01 -2.734352351975470e-01 1.09056e-11 2.61403e-11 3 2.582189086569226e-01 2.582189086511303e-01 5.79226e-12 8.55534e-10 ----------------------------------------------------------------------------------------------------- 14 Y 1 5.826355214483623e-01 5.826355214676255e-01 1.92633e-11 4.90401e-10 2 6.437784716303928e-01 6.437784716388080e-01 8.41516e-12 3.24042e-10 3 -5.021115935045241e-01 -5.021115935205066e-01 1.59825e-11 1.83429e-10 ----------------------------------------------------------------------------------------------------- 15 Y 1 2.675425979260500e-01 2.675425979234222e-01 2.62784e-12 9.35793e-11 2 1.290584087685747e-01 1.290584087486366e-01 1.99381e-11 1.09015e-10 3 -6.084351523576657e-02 -6.084351524327169e-02 7.50511e-12 1.11958e-10 ----------------------------------------------------------------------------------------------------- 16 Y 1 -1.160369734033839e-01 -1.160369733742755e-01 2.91084e-11 2.64990e-09 * 2 -3.018262315361551e-01 -3.018262315331359e-01 3.01925e-12 9.92278e-11 3 2.800190071051972e-01 2.800190070949081e-01 1.02891e-11 8.84858e-10 ----------------------------------------------------------------------------------------------------- 17 Y 1 -3.101064252357301e-01 -3.101064252208231e-01 1.49070e-11 3.32515e-10 2 -6.721845244372932e-01 -6.721845244422218e-01 4.92861e-12 4.67248e-11 3 -3.949782830154721e-01 -3.949782830394749e-01 2.40028e-11 5.08642e-10 ----------------------------------------------------------------------------------------------------- 18 Y 1 3.580523522762390e-01 3.580523523098861e-01 3.36470e-11 1.93686e-10 2 -7.335789302825826e-01 -7.335789302559007e-01 2.66819e-11 2.91002e-10 3 1.640150632007415e-01 1.640150632048941e-01 4.15262e-12 2.10381e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 1.790258491759987e-01 1.790258491741324e-01 1.86626e-12 1.07204e-10 2 -2.517553553744115e-01 -2.517553553862246e-01 1.18132e-11 9.21123e-11 3 2.228611379571049e-01 2.228611379503531e-01 6.75182e-12 2.02317e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 -3.993364993445423e-01 -3.993364993458028e-01 1.26055e-12 6.30252e-11 2 5.574749414539557e-01 5.574749414590080e-01 5.05229e-12 4.99515e-11 3 8.061301233870046e-01 8.061301233828431e-01 4.16156e-12 6.00098e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 -1.239824062999278e-01 -1.239824063059458e-01 6.01799e-12 3.28265e-10 2 1.059165776930749e-02 1.059165778442975e-02 1.51223e-11 1.44397e-10 3 -8.063814710784228e-02 -8.063814709737405e-02 1.04682e-11 1.63439e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 5.275763398810179e-01 5.275763398646155e-01 1.64024e-11 3.11698e-10 2 -6.867160036185879e-01 -6.867160035953973e-01 2.31906e-11 1.20506e-09 * 3 5.270085617441224e-01 5.270085617080009e-01 3.61214e-11 7.41773e-12 ----------------------------------------------------------------------------------------------------- 23 Y 1 4.188420616956741e-01 4.188420617151466e-01 1.94725e-11 2.33076e-10 2 -3.103812604591769e-01 -3.103812604586513e-01 5.25524e-13 7.25005e-11 3 2.347000627130541e-01 2.347000627119211e-01 1.13298e-12 1.15333e-10 ----------------------------------------------------------------------------------------------------- 24 Y 1 -3.626901624254015e-01 -3.626901624775275e-01 5.21260e-11 1.37341e-10 2 2.345459799878812e-01 2.345459799415074e-01 4.63738e-11 7.33059e-10 3 -2.145682761427168e-01 -2.145682761405529e-01 2.16382e-12 6.65269e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 2.628478866170130e-01 2.628478865471963e-01 6.98168e-11 1.72847e-10 2 4.902560353789602e-01 4.902560354100841e-01 3.11239e-11 1.15726e-10 3 3.468331023520184e-02 3.468331024472992e-02 9.52808e-12 3.35439e-11 ----------------------------------------------------------------------------------------------------- 26 Y 1 -3.114475373858431e-01 -3.114475373901994e-01 4.35624e-12 7.80481e-10 2 -4.869157127925674e-01 -4.869157127879823e-01 4.58505e-12 1.03887e-10 3 2.150169145969332e-01 2.150169145758773e-01 2.10558e-11 1.62797e-10 ----------------------------------------------------------------------------------------------------- 27 Y 1 -4.618238399386430e-01 -4.618238399613781e-01 2.27351e-11 1.44088e-09 * 2 3.228940671734803e-01 3.228940671820165e-01 8.53617e-12 3.25376e-11 3 -3.948315175216880e-01 -3.948315175392206e-01 1.75326e-11 1.86437e-10 ----------------------------------------------------------------------------------------------------- 28 Y 1 2.869635994228432e-01 2.869635994273758e-01 4.53254e-12 4.97222e-11 2 -2.766675863053227e-01 -2.766675862975763e-01 7.74641e-12 1.46310e-10 3 -2.454404542616808e-01 -2.454404542995249e-01 3.78441e-11 6.74280e-10 ----------------------------------------------------------------------------------------------------- 29 Y 1 3.846461454790449e-02 3.846461457146368e-02 2.35592e-11 3.01939e-10 2 7.635639284344763e-01 7.635639284397631e-01 5.28677e-12 6.16265e-10 3 1.822262510316701e-01 1.822262510788720e-01 4.72019e-11 1.11410e-09 * ----------------------------------------------------------------------------------------------------- 30 Y 1 1.602094768485266e-01 1.602094768407842e-01 7.74245e-12 9.66209e-11 2 3.672266452148275e-01 3.672266451960882e-01 1.87393e-11 2.96866e-10 3 3.925879230929729e-01 3.925879230888809e-01 4.09195e-12 2.09663e-10 ----------------------------------------------------------------------------------------------------- 31 Y 1 2.618627378914873e-01 2.618627378927791e-01 1.29180e-12 6.09154e-10 2 2.225998832667765e-01 2.225998832810333e-01 1.42567e-11 1.83160e-10 3 1.701299097141613e-01 1.701299097177131e-01 3.55180e-12 4.79045e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 1.525198971963628e-01 1.525198971719309e-01 2.44319e-11 1.21153e-09 * 2 -3.337515835911450e-03 -3.337515823756718e-03 1.21547e-11 2.56893e-10 3 -1.089370622097068e-01 -1.089370622116950e-01 1.98819e-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 -1.001313135671299e-01 4.61477e-12 9.47610e-11 2 -3.440338783257551e-01 -3.440338783113940e-01 1.43611e-11 1.26730e-10 3 -5.292389503707402e-01 -5.292389503366018e-01 3.41384e-11 4.93290e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -7.327968417205285e-03 -7.327968419638539e-03 2.43325e-12 2.96531e-10 2 -1.782465597394450e-01 -1.782465597362506e-01 3.19442e-12 4.09142e-12 3 8.060780440768910e-02 8.060780440299024e-02 4.69885e-12 3.80773e-11 ----------------------------------------------------------------------------------------------------- 3 Y 1 -2.378471557578839e-01 -2.378471557857590e-01 2.78751e-11 5.12732e-11 2 3.935306074754776e-01 3.935306074654227e-01 1.00549e-11 8.20171e-11 3 -6.343727851148725e-01 -6.343727850985649e-01 1.63076e-11 2.93016e-10 ----------------------------------------------------------------------------------------------------- 4 Y 1 2.880428555791851e-01 2.880428555650421e-01 1.41430e-11 5.80954e-11 2 -1.425910323362594e-01 -1.425910323325166e-01 3.74284e-12 2.50725e-10 3 1.508621290489671e-01 1.508621290272468e-01 2.17203e-11 2.28855e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -1.347115604177246e-02 -1.347115604259385e-02 8.21388e-13 7.96915e-11 2 -1.691421607742199e-01 -1.691421607837588e-01 9.53893e-12 3.15509e-09 * 3 -1.181694796491461e-01 -1.181694796459202e-01 3.22592e-12 3.80821e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -1.290898550558358e-03 -1.290898548178480e-03 2.37988e-12 1.02577e-10 2 -5.370466407263558e-02 -5.370466407409993e-02 1.46434e-12 1.07720e-09 * 3 3.687140627223641e-02 3.687140627745009e-02 5.21368e-12 5.21963e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.937322651337870e-01 2.937322651024294e-01 3.13576e-11 4.87285e-11 2 -3.820696546062962e-01 -3.820696546046564e-01 1.63980e-12 4.49721e-11 3 -7.911543168812518e-01 -7.911543168868892e-01 5.63738e-12 7.04626e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 6.241242284488548e-01 6.241242284345569e-01 1.42979e-11 1.27936e-10 2 -2.553760592834475e-01 -2.553760593138765e-01 3.04290e-11 1.35874e-09 * 3 -1.490394132586323e-01 -1.490394132563000e-01 2.33225e-12 5.27800e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -3.253203513812611e-01 -3.253203513901703e-01 8.90921e-12 8.21771e-10 * 2 -4.615652980221892e-02 -4.615652979252811e-02 9.69080e-12 3.41620e-11 3 -3.203836219870455e-01 -3.203836219929088e-01 5.86331e-12 5.66821e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 -1.517699726051281e-01 -1.517699726111730e-01 6.04491e-12 1.15247e-09 * 2 3.882553839777865e-01 3.882553839763749e-01 1.41165e-12 1.02846e-10 3 -5.980515820976702e-01 -5.980515821095774e-01 1.19073e-11 4.06127e-11 ----------------------------------------------------------------------------------------------------- 11 Y 1 -2.165231756134617e-01 -2.165231756357666e-01 2.23049e-11 1.23836e-11 2 -6.822641447314033e-01 -6.822641447289044e-01 2.49889e-12 8.69538e-12 3 -5.765205165237686e-01 -5.765205165386172e-01 1.48487e-11 2.33398e-10 ----------------------------------------------------------------------------------------------------- 12 Y 1 -6.329028354189133e-01 -6.329028354290489e-01 1.01356e-11 9.51468e-11 2 6.938662210634694e-01 6.938662210555618e-01 7.90756e-12 7.72571e-11 3 2.999722782544582e-01 2.999722782470582e-01 7.39997e-12 1.42724e-10 ----------------------------------------------------------------------------------------------------- 13 Y 1 5.234241791524464e-01 5.234241791618116e-01 9.36518e-12 1.07474e-10 2 -1.491020352039761e-01 -1.491020352026298e-01 1.34628e-12 2.84758e-11 3 3.183289961773771e-01 3.183289961652479e-01 1.21292e-11 6.61454e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.762593242573705e-01 -1.762593242527130e-01 4.65747e-12 4.21997e-11 2 -2.072719237320257e-01 -2.072719237306117e-01 1.41398e-12 2.71071e-11 3 4.670429322382912e-02 4.670429327820011e-02 5.43710e-11 1.29706e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 -2.161346564722000e-01 -2.161346564638192e-01 8.38080e-12 9.25224e-11 2 1.531266736650715e-01 1.531266736667992e-01 1.72770e-12 5.46277e-11 3 1.937473025543736e-03 1.937473023558367e-03 1.98537e-12 7.81327e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 9.226757721417702e-01 9.226757721202559e-01 2.15143e-11 2.02645e-09 * 2 4.789449252387696e-01 4.789449252333792e-01 5.39047e-12 8.71051e-11 3 1.965039519641069e-01 1.965039519476583e-01 1.64486e-11 2.40355e-09 * ----------------------------------------------------------------------------------------------------- 17 Y 1 -3.888545855714387e-01 -3.888545855750824e-01 3.64370e-12 7.48867e-11 2 -4.914232519388658e-01 -4.914232519456218e-01 6.75593e-12 5.21808e-11 3 -2.804049203009555e-01 -2.804049202854550e-01 1.55005e-11 9.51561e-10 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 -3.078112913845940e-01 -3.078112913576846e-01 2.69093e-11 5.70085e-11 2 2.543196283486679e-01 2.543196283139382e-01 3.47297e-11 1.17018e-10 3 4.822455039788128e-01 4.822455039877449e-01 8.93202e-12 3.29600e-10 ----------------------------------------------------------------------------------------------------- 19 Y 1 -1.842278108968973e-02 -1.842278109257515e-02 2.88541e-12 8.73781e-11 2 -1.962505885060970e-01 -1.962505885084548e-01 2.35775e-12 5.36045e-11 3 4.878586488720529e-01 4.878586488636683e-01 8.38463e-12 7.37088e-11 ----------------------------------------------------------------------------------------------------- 20 Y 1 1.750156469251792e-02 1.750156468343866e-02 9.07926e-12 1.03661e-09 * 2 5.052456564545184e-01 5.052456564544787e-01 3.96350e-14 4.57081e-10 3 4.617383844264044e-01 4.617383844291862e-01 2.78183e-12 6.53445e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 3.613111938929887e-01 3.613111938861726e-01 6.81610e-12 1.10300e-10 2 3.088083026598107e-01 3.088083026616248e-01 1.81405e-12 6.30105e-11 3 3.129253855768854e-01 3.129253855815155e-01 4.63013e-12 7.45258e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -1.592683298844911e-01 -1.592683298761164e-01 8.37469e-12 2.86996e-11 2 6.442708172900964e-01 6.442708172902116e-01 1.15241e-13 4.35780e-10 3 1.937144779190960e-01 1.937144779153004e-01 3.79552e-12 6.84142e-11 ----------------------------------------------------------------------------------------------------- 23 Y 1 2.957817702870269e-01 2.957817702871621e-01 1.35225e-13 1.61726e-10 2 -2.996285106676770e-01 -2.996285106653090e-01 2.36794e-12 3.30882e-11 3 4.959426001657409e-01 4.959426001652771e-01 4.63740e-13 6.01752e-10 * ----------------------------------------------------------------------------------------------------- 24 Mg 1 9.772258263224655e-02 9.772258263373990e-02 1.49335e-12 1.73476e-10 2 -1.865199365232179e-01 -1.865199365351194e-01 1.19015e-11 4.66840e-11 3 -1.996961181558108e-01 -1.996961181702742e-01 1.44634e-11 1.84420e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -1.512861619392237e-01 -1.512861619267986e-01 1.24250e-11 5.97188e-11 2 1.656822728135920e-01 1.656822728462925e-01 3.27005e-11 8.43247e-11 3 7.024809495914945e-01 7.024809496296041e-01 3.81095e-11 3.17781e-10 ----------------------------------------------------------------------------------------------------- 26 Y 1 -3.416505228284993e-01 -3.416505227717462e-01 5.67530e-11 7.67991e-11 2 -3.313134774910916e-01 -3.313134774840006e-01 7.09099e-12 1.80405e-11 3 6.673142401721813e-01 6.673142401786255e-01 6.44418e-12 5.56248e-11 ----------------------------------------------------------------------------------------------------- 27 Y 1 -5.849157640777242e-01 -5.849157640579016e-01 1.98226e-11 8.39215e-10 * 2 3.515256252344354e-01 3.515256252311877e-01 3.24768e-12 8.77847e-10 * 3 -7.072004851231517e-01 -7.072004851206919e-01 2.45981e-12 6.92835e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 2.333287575214286e-01 2.333287575225380e-01 1.10942e-12 6.63028e-11 2 -8.741632920529667e-02 -8.741632922548234e-02 2.01857e-11 5.03611e-11 3 -1.505787546803159e-01 -1.505787546567473e-01 2.35685e-11 3.86554e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 2.557255987186677e-01 2.557255987178173e-01 8.50431e-13 5.33013e-11 2 1.227663308328640e-01 1.227663308455111e-01 1.26472e-11 1.58397e-10 3 2.208363916651281e-01 2.208363916653406e-01 2.12497e-13 2.90535e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 5.884351323221429e-02 5.884351325343517e-02 2.12209e-11 5.14883e-11 2 1.333262509748388e-01 1.333262509606161e-01 1.42227e-11 5.03111e-11 3 -5.270038116868154e-01 -5.270038116988988e-01 1.20833e-11 7.05060e-11 ----------------------------------------------------------------------------------------------------- 31 Y 1 3.111704706392184e-01 3.111704706708820e-01 3.16637e-11 1.01829e-10 2 -6.286482552826227e-01 -6.286482552815126e-01 1.11011e-12 1.40285e-10 3 2.622304285899285e-01 2.622304285925945e-01 2.66603e-12 9.89229e-10 * ----------------------------------------------------------------------------------------------------- 32 Mg 1 -2.521965072184223e-01 -2.521965072093954e-01 9.02695e-12 3.49254e-12 2 2.374902961931530e-01 2.374902961978871e-01 4.73407e-12 7.50680e-11 3 1.627394124982439e-01 1.627394125013262e-01 3.08226e-12 7.75745e-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.