!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KimLee_2017_MgPb__MO_325675357262_000 Supported species : Mg Pb 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 = Pb | a0 = 4.949747085571289 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 3.835631803651410e-01 3.835631803637869e-01 1.35408e-12 5.39224e-12 2 3.774427326110270e-01 3.774427326082422e-01 2.78483e-12 2.40796e-11 3 3.760123788870111e-01 3.760123788846983e-01 2.31276e-12 1.98540e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -1.405329117122799e-01 -1.405329117084840e-01 3.79588e-12 5.14828e-11 2 -1.724543378606214e-01 -1.724543378563828e-01 4.23864e-12 2.48725e-10 3 4.487881800219775e-01 4.487881800307416e-01 8.76416e-12 3.53341e-10 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -8.463499078011538e-02 -8.463499076888630e-02 1.12291e-11 8.28557e-11 2 3.714847556491550e-01 3.714847556497146e-01 5.59608e-13 5.46986e-11 3 -2.196154448733829e-01 -2.196154448778937e-01 4.51073e-12 1.75021e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 3.239960527931759e-01 3.239960527906395e-01 2.53636e-12 5.85280e-11 2 3.810544826562039e-02 3.810544827164343e-02 6.02304e-12 2.93082e-11 3 -3.349857320850931e-01 -3.349857321094837e-01 2.43906e-11 1.38558e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -1.265892664234396e-01 -1.265892664172827e-01 6.15694e-12 9.49088e-10 * 2 5.396555359046191e-02 5.396555357847856e-02 1.19834e-11 8.42853e-10 3 3.869443596579662e-02 3.869443596603185e-02 2.35229e-13 6.86034e-11 ----------------------------------------------------------------------------------------------------- 6 Pb 1 2.765297127873642e-02 2.765297128165807e-02 2.92165e-12 3.86387e-10 2 1.822230062148996e-01 1.822230062215819e-01 6.68227e-12 9.54092e-11 3 -2.693563343419268e-01 -2.693563343484543e-01 6.52750e-12 3.80257e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 3.701275374197485e-01 3.701275374211862e-01 1.43768e-12 8.87113e-11 2 -5.166516017835950e-01 -5.166516017860843e-01 2.48923e-12 1.97698e-10 3 2.604508632427023e-01 2.604508632905873e-01 4.78850e-11 7.61284e-11 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -8.699574266165573e-01 -8.699574265958897e-01 2.06676e-11 2.25567e-10 2 5.681244212456036e-01 5.681244212772114e-01 3.16078e-11 7.42768e-11 3 2.386379368664786e-01 2.386379368554330e-01 1.10456e-11 5.60697e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.673184276795664e-01 3.673184276816795e-01 2.11320e-12 1.04426e-10 2 1.373156608791793e-01 1.373156608846627e-01 5.48336e-12 1.00451e-11 3 3.814970449873106e-01 3.814970449926728e-01 5.36216e-12 7.84384e-11 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -1.634600261049080e-01 -1.634600261123335e-01 7.42553e-12 5.68540e-11 2 -3.703066137760066e-01 -3.703066137756523e-01 3.54272e-13 4.58699e-11 3 2.481476467411596e-01 2.481476467401634e-01 9.96175e-13 7.80405e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 -2.778393401337849e-01 -2.778393401465711e-01 1.27863e-11 3.22139e-10 2 4.757674679494568e-01 4.757674679381411e-01 1.13157e-11 1.56121e-10 3 -5.028669366654247e-01 -5.028669366363983e-01 2.90264e-11 6.06639e-11 ----------------------------------------------------------------------------------------------------- 12 Pb 1 4.416748613068113e-01 4.416748613032911e-01 3.52018e-12 2.72143e-11 2 -3.723197293188126e-01 -3.723197293152343e-01 3.57836e-12 5.91844e-11 3 -2.268262743820335e-02 -2.268262743787797e-02 3.25386e-13 2.13990e-10 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -3.098606836291897e-01 -3.098606836447498e-01 1.55601e-11 1.04578e-10 2 -2.395721701928701e-01 -2.395721701844614e-01 8.40863e-12 2.30867e-10 3 2.242787789529344e-01 2.242787789564286e-01 3.49429e-12 2.45533e-11 ----------------------------------------------------------------------------------------------------- 14 Pb 1 1.666305793882384e-01 1.666305793878322e-01 4.06231e-13 4.34376e-11 2 8.667156056895979e-02 8.667156056492624e-02 4.03355e-12 1.09642e-11 3 -4.319999044989937e-02 -4.319999044572388e-02 4.17549e-12 1.87114e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 1.166027561948471e-01 1.166027562027359e-01 7.88873e-12 3.62648e-11 2 -3.920987672692772e-01 -3.920987672948126e-01 2.55354e-11 3.13432e-10 3 -1.086325583574533e+00 -1.086325583564912e+00 9.62141e-12 2.25924e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -1.386955605768145e-01 -1.386955605759070e-01 9.07496e-13 3.22712e-09 * 2 -2.394048302257918e-01 -2.394048302277605e-01 1.96873e-12 6.47677e-11 3 2.462172481482129e-01 2.462172481651815e-01 1.69686e-11 2.52813e-11 ----------------------------------------------------------------------------------------------------- 17 Pb 1 1.055322082507216e-01 1.055322082697542e-01 1.90326e-11 4.69690e-10 2 -3.003013112967314e-01 -3.003013112888750e-01 7.85638e-12 6.99990e-11 3 -3.937483683855430e-01 -3.937483683809693e-01 4.57367e-12 1.01085e-09 * ----------------------------------------------------------------------------------------------------- 18 Pb 1 -1.048487469601442e-01 -1.048487469603877e-01 2.43541e-13 1.68961e-10 2 -5.586476511265057e-01 -5.586476511098217e-01 1.66840e-11 7.40414e-11 3 2.285282854831464e-01 2.285282854760283e-01 7.11811e-12 7.91424e-11 ----------------------------------------------------------------------------------------------------- 19 Pb 1 1.960250444445106e-03 1.960250460847468e-03 1.64024e-11 3.95806e-10 2 6.479947592710257e-02 6.479947593021886e-02 3.11629e-12 2.27776e-09 * 3 -1.954868977874991e-01 -1.954868977787772e-01 8.72188e-12 8.81712e-11 ----------------------------------------------------------------------------------------------------- 20 Pb 1 1.540973312374611e-01 1.540973312395944e-01 2.13332e-12 1.33902e-09 * 2 5.216580695998200e-01 5.216580696034117e-01 3.59168e-12 1.30572e-09 * 3 2.543300208415010e-01 2.543300208560310e-01 1.45300e-11 4.00295e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -2.476589078650373e-01 -2.476589078460370e-01 1.90003e-11 4.80700e-11 2 1.362020152154093e-01 1.362020152306925e-01 1.52832e-11 5.18217e-11 3 -1.889395738650877e-01 -1.889395738773955e-01 1.23078e-11 1.76890e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 1.889329632972257e-01 1.889329632874601e-01 9.76558e-12 2.76992e-09 * 2 -6.766669282478860e-01 -6.766669282429085e-01 4.97746e-12 1.69201e-10 3 3.620114586095067e-01 3.620114586125819e-01 3.07521e-12 3.11046e-10 ----------------------------------------------------------------------------------------------------- 23 Pb 1 9.156162790908264e-02 9.156162791483562e-02 5.75298e-12 1.52533e-10 2 1.172852641702285e-01 1.172852641956152e-01 2.53867e-11 5.98399e-11 3 9.147732397761195e-02 9.147732396569930e-02 1.19127e-11 8.57941e-12 ----------------------------------------------------------------------------------------------------- 24 Pb 1 7.312866019326653e-02 7.312866014998440e-02 4.32821e-11 1.57487e-11 2 1.649712830843835e-01 1.649712830807501e-01 3.63343e-12 6.17803e-10 3 -1.537392305216045e-01 -1.537392305284098e-01 6.80531e-12 2.09444e-10 ----------------------------------------------------------------------------------------------------- 25 Pb 1 2.324529825694679e-01 2.324529825619649e-01 7.50294e-12 4.28103e-10 2 8.794072690788506e-02 8.794072688700588e-02 2.08792e-11 2.59921e-10 3 1.799961337751588e-01 1.799961337798951e-01 4.73632e-12 1.03714e-09 * ----------------------------------------------------------------------------------------------------- 26 Pb 1 -1.171793170416481e-01 -1.171793170503158e-01 8.66766e-12 1.71275e-10 2 -3.438438877735903e-01 -3.438438877576194e-01 1.59709e-11 4.09849e-11 3 1.548314244500843e-01 1.548314244533091e-01 3.22478e-12 6.32429e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -2.495897151555711e-01 -2.495897151622085e-01 6.63741e-12 1.18830e-09 * 2 2.660373086859469e-01 2.660373087079280e-01 2.19810e-11 2.01787e-10 3 -2.706249527162797e-01 -2.706249527156952e-01 5.84477e-13 3.07696e-11 ----------------------------------------------------------------------------------------------------- 28 Pb 1 4.304934017908756e-01 4.304934017936635e-01 2.78788e-12 9.21063e-12 2 -3.772441044419947e-01 -3.772441044336122e-01 8.38246e-12 6.10065e-10 3 -4.572291542949383e-01 -4.572291542956754e-01 7.37077e-13 6.54733e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -1.990434061890000e-01 -1.990434062021585e-01 1.31586e-11 3.11311e-10 2 5.933236587849440e-01 5.933236588057904e-01 2.08464e-11 4.13975e-10 3 2.629462226704209e-01 2.629462226794989e-01 9.07802e-12 6.23969e-11 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -1.696198282906736e-01 -1.696198283165908e-01 2.59172e-11 1.09302e-10 2 6.676358975840109e-01 6.676358975827841e-01 1.22680e-12 1.19671e-12 3 8.472889875945689e-01 8.472889875751159e-01 1.94530e-11 2.09803e-10 ----------------------------------------------------------------------------------------------------- 31 Pb 1 -2.763293246222024e-01 -2.763293246266998e-01 4.49746e-12 2.86091e-10 2 1.109542417018446e-01 1.109542416931586e-01 8.68595e-12 4.57006e-10 3 -3.507844642407624e-01 -3.507844642315908e-01 9.17155e-12 9.16294e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 1.136599825548035e-04 1.136599741948631e-04 8.35994e-12 2.91560e-11 2 -4.623966153222558e-01 -4.623966153245302e-01 2.27435e-12 6.56480e-11 3 -3.545490799754042e-01 -3.545490799706005e-01 4.80366e-12 5.63378e-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 = 1: |F_model - F_numer| error = ----------------------- = 7.35522e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Mg Pb | a0 = 4.67400490237378 | (Configuration in file "config-MgPb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -7.291972405155819e-02 -7.291972405686339e-02 5.30520e-12 1.18707e-10 2 -3.302413880152951e-01 -3.302413880147436e-01 5.51503e-13 1.30746e-09 * 3 -2.884022948025428e-01 -2.884022948047941e-01 2.25131e-12 6.85818e-12 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -1.235634985859580e-01 -1.235634985840968e-01 1.86111e-12 7.56237e-11 2 1.526131566050179e-01 1.526131566028254e-01 2.19255e-12 1.41608e-11 3 3.095718886200108e-01 3.095718886202432e-01 2.32425e-13 1.14845e-11 ----------------------------------------------------------------------------------------------------- 3 Pb 1 -6.180502288739528e-01 -6.180502288715715e-01 2.38132e-12 2.57366e-10 2 -8.720566408708955e-01 -8.720566408774102e-01 6.51468e-12 5.08540e-11 3 -1.549804800274474e-01 -1.549804800280836e-01 6.36213e-13 7.94584e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.798491945513641e-01 3.798491945497162e-01 1.64790e-12 4.79338e-11 2 5.688880573354856e-01 5.688880573328440e-01 2.64166e-12 5.91723e-11 3 2.497300734359739e-01 2.497300734375368e-01 1.56289e-12 1.59770e-11 ----------------------------------------------------------------------------------------------------- 5 Pb 1 -8.422494855691924e-01 -8.422494855838477e-01 1.46553e-11 2.75185e-09 * 2 -7.287682772522297e-01 -7.287682772540379e-01 1.80822e-12 1.26836e-09 * 3 -4.855016896453411e-01 -4.855016896354849e-01 9.85623e-12 1.18587e-09 * ----------------------------------------------------------------------------------------------------- 6 Pb 1 6.069820465098442e-01 6.069820465124235e-01 2.57927e-12 1.94615e-10 2 1.169303474437390e+00 1.169303474431708e+00 5.68212e-12 1.53333e-11 3 -4.161548933699298e-01 -4.161548933683087e-01 1.62104e-12 1.00414e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 5.554621034308443e-01 5.554621034367146e-01 5.87030e-12 9.31888e-12 2 -4.797529339529253e-01 -4.797529339498132e-01 3.11218e-12 4.36871e-10 3 6.502016525554075e-01 6.502016525539288e-01 1.47871e-12 1.80878e-12 ----------------------------------------------------------------------------------------------------- 8 Pb 1 4.587687874505519e-01 4.587687874540486e-01 3.49670e-12 2.40583e-11 2 1.152487882466879e+00 1.152487882469143e+00 2.26397e-12 3.96760e-11 3 -9.264964273661444e-02 -9.264964273980537e-02 3.19093e-12 1.26550e-09 * ----------------------------------------------------------------------------------------------------- 9 Pb 1 3.193678900235988e-01 3.193678900257223e-01 2.12352e-12 6.37355e-11 2 -3.233609807731758e-01 -3.233609807735871e-01 4.11282e-13 9.50254e-11 3 4.801987755213030e-01 4.801987755177988e-01 3.50414e-12 4.77594e-10 ----------------------------------------------------------------------------------------------------- 10 Pb 1 2.888380769309244e-01 2.888380769293050e-01 1.61943e-12 2.53991e-11 2 -3.578724855204773e-01 -3.578724855124888e-01 7.98844e-12 3.03080e-10 3 2.346152301547526e-01 2.346152301481342e-01 6.61846e-12 3.32189e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.147701172068293e-01 -4.147701172076356e-01 8.06355e-13 2.37835e-10 2 2.833944777402502e-01 2.833944777364274e-01 3.82283e-12 3.78022e-10 3 -1.676523701214588e-01 -1.676523701194251e-01 2.03365e-12 4.61761e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 3.295071317753951e-01 3.295071317652495e-01 1.01456e-11 1.33581e-10 2 -4.525056972509753e-01 -4.525056972492633e-01 1.71202e-12 7.82968e-12 3 -8.060033324556484e-02 -8.060033324884081e-02 3.27596e-12 2.60435e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 9.861799378416800e-02 9.861799376395582e-02 2.02122e-11 9.71519e-11 2 3.095979960431440e-01 3.095979960563091e-01 1.31651e-11 5.19178e-11 3 4.953694884242953e-01 4.953694884232639e-01 1.03140e-12 1.81506e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.054304314137331e-01 -1.054304314155680e-01 1.83485e-12 3.75305e-11 2 1.521708082287703e-02 1.521708082541234e-02 2.53531e-12 2.95656e-11 3 -5.911737730440421e-02 -5.911737730515901e-02 7.54806e-13 2.89464e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 3.751691926932842e-01 3.751691926938911e-01 6.06903e-13 1.08693e-10 2 -2.273988754704926e-01 -2.273988754704895e-01 3.16414e-15 7.52068e-11 3 -2.163146025647414e-01 -2.163146025518488e-01 1.28926e-11 2.95398e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -9.276930832228344e-01 -9.276930832187805e-01 4.05387e-12 1.05834e-10 2 -1.198760278004349e-01 -1.198760277976214e-01 2.81351e-12 3.56621e-10 3 -6.272157657278302e-01 -6.272157657272216e-01 6.08624e-13 3.05668e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -1.752388202929731e-01 -1.752388203050693e-01 1.20962e-11 1.29436e-11 2 -3.853544794119010e-01 -3.853544794157414e-01 3.84037e-12 3.30126e-11 3 -3.434730603288201e-01 -3.434730603220090e-01 6.81116e-12 3.75394e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -6.229024678500612e-01 -6.229024678555927e-01 5.53146e-12 8.17948e-11 2 2.853756554494830e-01 2.853756554480671e-01 1.41587e-12 8.42947e-10 3 5.856264379620558e-01 5.856264379724938e-01 1.04380e-11 8.25074e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -9.739840634569716e-02 -9.739840634927212e-02 3.57496e-12 1.35828e-10 2 -1.660791901904667e-01 -1.660791901911003e-01 6.33688e-13 1.28211e-09 * 3 2.608420867183883e-01 2.608420867104047e-01 7.98361e-12 6.15847e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.332497243427159e-01 -1.332497243447713e-01 2.05541e-12 1.18242e-09 * 2 2.696101958131199e-01 2.696101958121575e-01 9.62397e-13 2.00278e-10 3 3.216959282960250e-01 3.216959283060671e-01 1.00421e-11 6.54269e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 4.894553291677216e-01 4.894553291562078e-01 1.15138e-11 8.54519e-11 2 2.051639112558138e-01 2.051639112587319e-01 2.91803e-12 3.41808e-11 3 -3.097376892099091e-01 -3.097376891838138e-01 2.60953e-11 1.83401e-11 ----------------------------------------------------------------------------------------------------- 22 Pb 1 3.191416783376365e-01 3.191416783405784e-01 2.94187e-12 4.15935e-11 2 6.886800763872058e-03 6.886800769608656e-03 5.73660e-12 1.00189e-10 3 -4.091505874214277e-01 -4.091505874235991e-01 2.17132e-12 1.65935e-09 * ----------------------------------------------------------------------------------------------------- 23 Pb 1 -4.006305277710239e-01 -4.006305277843359e-01 1.33120e-11 3.11350e-10 2 -3.289718286843334e-01 -3.289718286893729e-01 5.03947e-12 1.84339e-11 3 1.600401297566557e-01 1.600401297705684e-01 1.39127e-11 3.99897e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -2.708478292755196e-01 -2.708478292626426e-01 1.28771e-11 1.99875e-10 2 9.278197831218990e-02 9.278197832926695e-02 1.70770e-11 4.27867e-11 3 -1.832378429766747e-01 -1.832378429620151e-01 1.46596e-11 6.68235e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 4.534642946688395e-01 4.534642946755250e-01 6.68549e-12 3.37029e-11 2 -2.005341946556521e-01 -2.005341946290183e-01 2.66338e-11 3.36100e-10 3 -7.232601121902437e-01 -7.232601121895760e-01 6.67688e-13 1.27403e-09 * ----------------------------------------------------------------------------------------------------- 26 Pb 1 -1.301227853803524e-01 -1.301227853740237e-01 6.32869e-12 3.99317e-10 2 -7.194184559047707e-02 -7.194184559271673e-02 2.23965e-12 3.40614e-11 3 -7.070319020477003e-02 -7.070319020806952e-02 3.29949e-12 3.64478e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 2.793165007626539e-01 2.793165007734638e-01 1.08100e-11 4.38390e-11 2 1.909531930374567e-01 1.909531930615620e-01 2.41053e-11 6.39747e-10 3 -9.381002590875900e-02 -9.381002590609068e-02 2.66832e-12 1.91294e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.089531137824341e-01 1.089531137783727e-01 4.06133e-12 3.45842e-11 2 3.160517203570157e-01 3.160517203617237e-01 4.70807e-12 2.93353e-09 * 3 3.202890509003197e-01 3.202890509012299e-01 9.10272e-13 6.68412e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -6.111056634050605e-01 -6.111056633163396e-01 8.87208e-11 4.88147e-11 2 -7.233647107667809e-01 -7.233647108255972e-01 5.88163e-11 5.80014e-10 3 -2.107815871187211e-01 -2.107815871378189e-01 1.90978e-11 8.86147e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 3.984320891856727e-01 3.984320891895751e-01 3.90238e-12 1.50703e-10 2 1.143827533174182e-01 1.143827533724107e-01 5.49926e-11 7.96695e-11 3 3.913576367053908e-01 3.913576367152495e-01 9.85878e-12 6.79888e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.348598593041407e-02 4.348598593405555e-02 3.64148e-12 1.24061e-10 2 2.608279750089998e-01 2.608279750080341e-01 9.65727e-13 1.26848e-09 * 3 -7.707163109084009e-03 -7.707163108481082e-03 6.02927e-13 6.47808e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 4.136138460211454e-02 4.136138460390320e-02 1.78866e-12 4.91311e-10 2 3.745432474400980e-01 3.745432474347183e-01 5.37970e-12 3.77876e-11 3 4.809123289637057e-01 4.809123289598585e-01 3.84720e-12 1.57300e-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 = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 8.32984e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.35522e-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 7.35522e-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.