!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JangKimLee_2018_ZnMg__MO_474962707676_000 Supported species : Mg Zn 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 = Zn | a0 = 3.9197463989257812 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -4.279696006593138e-02 -4.279696005667746e-02 9.25392e-12 2.36487e-11 2 -2.523725217529939e-01 -2.523725217529768e-01 1.70974e-14 1.11340e-10 3 -6.286547450972137e-02 -6.286547451245869e-02 2.73732e-12 2.98366e-11 ----------------------------------------------------------------------------------------------------- 2 Zn 1 4.440306395305191e-01 4.440306395291503e-01 1.36879e-12 3.14121e-11 2 4.556886212135148e-03 4.556886217290646e-03 5.15550e-12 2.52453e-11 3 3.440585132960918e-01 3.440585133017725e-01 5.68062e-12 3.99176e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 6.406141883036588e-01 6.406141883060484e-01 2.38964e-12 5.11079e-11 2 -2.014687719599223e-01 -2.014687719598809e-01 4.14391e-14 3.59249e-09 * 3 -3.826305312545432e-01 -3.826305312541438e-01 3.99403e-13 3.99160e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.763698016636911e-01 -2.763698016635259e-01 1.65201e-13 6.91788e-11 2 8.843080375748010e-01 8.843080375951258e-01 2.03247e-11 4.37970e-11 3 -2.346146152391801e-01 -2.346146152398715e-01 6.91308e-13 3.78565e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.725893664583648e-01 -2.725893664600277e-01 1.66284e-12 1.53431e-10 2 -5.735274029304460e-02 -5.735274028073398e-02 1.23106e-11 2.20938e-10 3 -2.228910579561005e-01 -2.228910579611690e-01 5.06845e-12 1.91656e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 3.514423498689426e-01 3.514423498743813e-01 5.43876e-12 2.64457e-10 2 4.596833172501547e-01 4.596833172445567e-01 5.59802e-12 4.61653e-11 3 -1.067261762753254e+00 -1.067261762745329e+00 7.92544e-12 2.66784e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 1.868948330150318e+00 1.868948330157590e+00 7.27218e-12 3.39709e-10 2 -2.324467991764927e+00 -2.324467991762132e+00 2.79465e-12 1.25274e-10 3 8.809772672693023e-01 8.809772672684089e-01 8.93396e-13 1.45394e-10 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -2.561001750417348e+00 -2.561001750459860e+00 4.25113e-11 2.04262e-10 2 1.719536294642435e+00 1.719536294604148e+00 3.82867e-11 1.59744e-10 3 2.421710862843968e-01 2.421710862421125e-01 4.22844e-11 1.01607e-10 ----------------------------------------------------------------------------------------------------- 9 Zn 1 1.013259338634336e-01 1.013259338626517e-01 7.81944e-13 2.65803e-09 * 2 3.274099176995766e-01 3.274099176993218e-01 2.54796e-13 1.71415e-09 * 3 3.983165072908056e-01 3.983165072912291e-01 4.23495e-13 1.02099e-11 ----------------------------------------------------------------------------------------------------- 10 Zn 1 2.780234665013834e-02 2.780234664930243e-02 8.35908e-13 7.14626e-11 2 -3.401445677958879e-01 -3.401445677930274e-01 2.86055e-12 1.38807e-11 3 -1.149918646385941e-01 -1.149918646375704e-01 1.02371e-12 9.90537e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -6.593790448398413e-01 -6.593790448431870e-01 3.34566e-12 7.36954e-11 2 7.797004273752002e-01 7.797004273716438e-01 3.55638e-12 8.44584e-11 3 -9.503261173360810e-01 -9.503261173372660e-01 1.18505e-12 2.24348e-09 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.078855701375256e-02 7.078855702202977e-02 8.27721e-12 1.35163e-11 2 -3.579197631149818e-01 -3.579197631180758e-01 3.09403e-12 8.70423e-10 * 3 2.482929880148743e-01 2.482929880148458e-01 2.84495e-14 1.42327e-10 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -2.447084921728737e+00 -2.447084921744315e+00 1.55782e-11 3.02423e-10 2 -1.379252825090963e+00 -1.379252825101307e+00 1.03437e-11 7.17475e-11 3 -1.561779727056066e+00 -1.561779727060897e+00 4.83102e-12 4.05651e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.858403501347518e+00 1.858403501313943e+00 3.35754e-11 4.00362e-11 2 2.212586237204389e+00 2.212586237217493e+00 1.31037e-11 4.53615e-11 3 -1.466042768549332e+00 -1.466042768550507e+00 1.17506e-12 5.22524e-11 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.593024090265255e+00 1.593024090262188e+00 3.06755e-12 1.33202e-11 2 -1.051648561189769e+00 -1.051648561193646e+00 3.87734e-12 3.07838e-11 3 1.721904686625948e+00 1.721904686637079e+00 1.11311e-11 6.97042e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -1.165809126550176e+00 -1.165809126584987e+00 3.48106e-11 1.40568e-11 2 4.182553952712735e-01 4.182553952570546e-01 1.42189e-11 5.38499e-11 3 9.941252532536011e-01 9.941252532592041e-01 5.60296e-12 1.22926e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -3.142392783835467e-01 -3.142392783865539e-01 3.00721e-12 8.90626e-12 2 -1.993803786094143e+00 -1.993803786018938e+00 7.52043e-11 1.81304e-10 3 -1.410656468700161e+00 -1.410656468684115e+00 1.60461e-11 3.56410e-10 ----------------------------------------------------------------------------------------------------- 18 Zn 1 9.134201468599024e-01 9.134201468599195e-01 1.70974e-14 5.67371e-11 2 -8.878290835565738e-01 -8.878290835652495e-01 8.67573e-12 2.89352e-11 3 1.197103259221390e-01 1.197103259175809e-01 4.55810e-12 1.66560e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 2.879892212641451e-01 2.879892212638481e-01 2.96985e-13 3.14961e-10 2 -6.118878788435130e-01 -6.118878788613250e-01 1.78120e-11 4.85244e-11 3 -3.819974373976714e-03 -3.819974376496196e-03 2.51948e-12 7.97515e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -8.479313819595805e-01 -8.479313819601152e-01 5.34683e-13 3.40551e-09 * 2 2.349952350543460e+00 2.349952350539425e+00 4.03544e-12 2.15588e-10 3 2.090195661212657e+00 2.090195661219090e+00 6.43263e-12 4.76455e-10 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -8.307254689057310e-01 -8.307254689108899e-01 5.15898e-12 2.22354e-10 2 -1.272248903322708e-01 -1.272248903283156e-01 3.95520e-12 7.85061e-11 3 -6.357453103956104e-01 -6.357453103861253e-01 9.48519e-12 1.83670e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.576520548824699e+00 1.576520548812063e+00 1.26363e-11 1.21489e-10 2 -1.470964251908053e+00 -1.470964251892136e+00 1.59170e-11 1.07923e-10 3 4.805925828844232e-01 4.805925828795034e-01 4.91979e-12 3.60025e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 8.912995540921155e-01 8.912995540920580e-01 5.75096e-14 1.54863e-11 2 -1.683491668153984e-01 -1.683491668199107e-01 4.51231e-12 2.30625e-11 3 5.180781556346408e-01 5.180781556201403e-01 1.45005e-11 7.88902e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 1.465468103813680e-01 1.465468103929644e-01 1.15964e-11 1.93685e-10 2 8.705055929049078e-01 8.705055929153389e-01 1.04311e-11 1.69455e-10 3 -1.289876852780265e-01 -1.289876852650024e-01 1.30241e-11 1.98200e-09 * ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.215261221639880e+00 -1.215261221635854e+00 4.02545e-12 4.14433e-11 2 -5.863284151168544e-01 -5.863284151176552e-01 8.00804e-13 3.41094e-11 3 -8.398645827411571e-01 -8.398645827375089e-01 3.64819e-12 1.84347e-10 ----------------------------------------------------------------------------------------------------- 26 Zn 1 6.028512789974608e-01 6.028512789826501e-01 1.48107e-11 1.27604e-10 2 1.044163357411500e+00 1.044163357402489e+00 9.01124e-12 1.13476e-08 * 3 -7.979966440660736e-01 -7.979966440613624e-01 4.71123e-12 1.98502e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.839234141215280e-01 3.839234141342157e-01 1.26877e-11 7.31963e-11 2 -6.417565663411495e-01 -6.417565663389435e-01 2.20601e-12 1.16070e-10 3 1.141395319764847e+00 1.141395319773722e+00 8.87490e-12 3.22049e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.391554734032537e-01 1.391554734166955e-01 1.34418e-11 1.02643e-10 2 -8.506504142721206e-03 -8.506504142399290e-03 3.21916e-13 1.57244e-11 3 8.305456700397232e-02 8.305456699466067e-02 9.31165e-12 1.25235e-10 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -2.334806883347916e+00 -2.334806883362544e+00 1.46287e-11 5.49893e-10 2 4.262679522797290e-01 4.262679522773518e-01 2.37721e-12 2.56219e-10 3 3.501857299376477e-01 3.501857299356353e-01 2.01245e-12 4.05630e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 9.662309080555591e-01 9.662309080172412e-01 3.83179e-11 3.11976e-10 2 1.194027675742325e+00 1.194027675750144e+00 7.81952e-12 1.41349e-10 3 5.645378870532642e-01 5.645378870655523e-01 1.22881e-11 1.37755e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -1.508006550616438e-01 -1.508006550606037e-01 1.04008e-12 6.17226e-11 2 -5.449252319259713e-02 -5.449252319134695e-02 1.25019e-12 3.63218e-11 3 -7.887391645180485e-02 -7.887391645631624e-02 4.51139e-12 9.30832e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 2.544785680288172e-01 2.544785680305658e-01 1.74860e-12 4.56272e-11 2 -1.751826328061242e-01 -1.751826327964251e-01 9.69910e-12 2.14928e-11 3 -2.182480301489288e-01 -2.182480301445402e-01 4.38857e-12 1.66266e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 1.13136e-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 Zn | a0 = 4.271119291254763 | (Configuration in file "config-MgZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -9.504465796494781e-02 -9.504465796419197e-02 7.55840e-13 1.99992e-11 2 -4.335102727660554e-01 -4.335102727700622e-01 4.00685e-12 4.40584e-11 3 -4.310886884499690e-01 -4.310886884498952e-01 7.37743e-14 1.56390e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.279148476695625e-02 1.279148473053143e-02 3.64248e-11 4.89524e-11 2 -6.538920191986377e-01 -6.538920192024383e-01 3.80063e-12 1.92450e-10 3 -1.435049054221867e+00 -1.435049054216881e+00 4.98646e-12 1.44089e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -4.945273462111977e-01 -4.945273462170872e-01 5.88951e-12 1.96994e-11 2 -1.451456418490225e+00 -1.451456418490821e+00 5.95746e-13 5.64824e-11 3 7.421081457066281e-02 7.421081456916646e-02 1.49634e-12 1.96335e-09 * ----------------------------------------------------------------------------------------------------- 4 Mg 1 -9.214346642918703e-01 -9.214346642836511e-01 8.21920e-12 6.52474e-11 2 2.595421155574364e-01 2.595421155619224e-01 4.48597e-12 7.34644e-11 3 8.108708459584461e-01 8.108708459699865e-01 1.15404e-11 8.67416e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 2.241319162185102e-01 2.241319162206367e-01 2.12652e-12 3.76596e-10 2 1.313297014629616e-01 1.313297014580758e-01 4.88581e-12 1.79413e-10 3 8.828627368218983e-02 8.828627369083566e-02 8.64583e-12 9.52395e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.638532709316323e-01 1.638532709315222e-01 1.10162e-13 4.20863e-11 2 -6.808275894315836e-01 -6.808275894353081e-01 3.72447e-12 3.05254e-10 3 -9.117792175758312e-01 -9.117792175714343e-01 4.39693e-12 4.03202e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -2.828443235381745e-01 -2.828443235309430e-01 7.23144e-12 1.91214e-12 2 1.657837326305603e-02 1.657837325990113e-02 3.15490e-12 3.64549e-11 3 2.295436723284011e-01 2.295436723269136e-01 1.48742e-12 3.23168e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 1.351085624016678e+00 1.351085624005165e+00 1.15135e-11 4.83521e-09 * 2 -8.510312550426571e-01 -8.510312550320950e-01 1.05621e-11 8.01521e-11 3 6.141876082230484e-01 6.141876082249239e-01 1.87550e-12 4.99147e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.429216602876807e-01 -7.429216602649004e-01 2.27803e-11 1.70707e-10 2 -9.757361438493799e-02 -9.757361438686975e-02 1.93176e-12 8.76265e-11 3 -8.317240247250354e-01 -8.317240247276005e-01 2.56517e-12 1.11286e-09 * ----------------------------------------------------------------------------------------------------- 10 Mg 1 -6.574816700475551e-01 -6.574816700499807e-01 2.42562e-12 3.62421e-11 2 4.012609223282553e-01 4.012609223282539e-01 1.38778e-15 3.22216e-11 3 -8.544571797241532e-01 -8.544571797365123e-01 1.23590e-11 4.23622e-11 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -4.112658945496471e-01 -4.112658945304924e-01 1.91546e-11 7.74901e-11 2 1.021603086292772e+00 1.021603086291662e+00 1.11000e-12 7.15930e-11 3 1.140771465279663e+00 1.140771465267983e+00 1.16795e-11 7.34590e-11 ----------------------------------------------------------------------------------------------------- 12 Zn 1 1.603154338215734e-01 1.603154338151018e-01 6.47163e-12 2.87741e-11 2 2.586072045048009e-01 2.586072045043667e-01 4.34153e-13 6.88555e-12 3 5.671332919261074e-01 5.671332919234141e-01 2.69329e-12 2.56620e-09 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.451359878934493e+00 -1.451359878944107e+00 9.61364e-12 3.44452e-09 * 2 -3.560871771760648e-01 -3.560871771829333e-01 6.86856e-12 5.12289e-10 3 -2.084619856703592e+00 -2.084619856697944e+00 5.64793e-12 2.50067e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 9.777503178571814e-01 9.777503178585533e-01 1.37190e-12 1.12444e-11 2 9.274811896696321e-01 9.274811896587797e-01 1.08524e-11 1.71996e-11 3 -3.798864350274612e-01 -3.798864350249498e-01 2.51144e-12 2.95951e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.775208801407645e+00 1.775208801405366e+00 2.27995e-12 3.14855e-10 2 7.665441632058380e-01 7.665441631775822e-01 2.82557e-11 3.02561e-11 3 2.198855694049703e+00 2.198855694062134e+00 1.24305e-11 1.33233e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.802903314670090e-01 4.802903314708508e-01 3.84182e-12 3.14676e-10 2 5.664658862574783e-01 5.664658862564822e-01 9.96092e-13 2.41773e-11 3 1.635519283301357e+00 1.635519283320363e+00 1.90057e-11 2.87687e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.769138275142025e-01 2.769138275093684e-01 4.83413e-12 7.63813e-11 2 2.978487670452667e-01 2.978487670486186e-01 3.35187e-12 6.83825e-11 3 -6.598935296213738e-02 -6.598935296730458e-02 5.16720e-12 1.55126e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 2.460184667589777e-01 2.460184667545569e-01 4.42088e-12 5.38682e-11 2 3.785266377912427e-01 3.785266378069019e-01 1.56591e-11 1.17373e-10 3 5.235755351081292e-01 5.235755351022896e-01 5.83955e-12 6.65545e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -1.006511997556016e+00 -1.006511997562214e+00 6.19838e-12 3.91103e-11 2 -7.510587575262131e-01 -7.510587575196691e-01 6.54399e-12 3.19552e-10 3 4.550628436473833e-01 4.550628436685114e-01 2.11280e-11 1.70568e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.057881113799804e-01 1.057881113746325e-01 5.34789e-12 1.04736e-09 * 2 -1.325932425928145e-02 -1.325932426970548e-02 1.04240e-11 3.63826e-11 3 -1.602181602271586e-01 -1.602181602252283e-01 1.93026e-12 3.19040e-11 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.043188041686171e-01 1.043188041656342e-01 2.98296e-12 1.22706e-10 2 2.274710423090421e-01 2.274710423034783e-01 5.56385e-12 3.72362e-11 3 -5.692746167331825e-01 -5.692746167367455e-01 3.56304e-12 1.96615e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.791525492116448e-01 -2.791525492124765e-01 8.31668e-13 2.10394e-11 2 1.998858413563910e-01 1.998858413640288e-01 7.63775e-12 1.19713e-10 3 -2.089794146568120e-01 -2.089794146883200e-01 3.15080e-11 3.50630e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.024887917452921e-01 2.024887917394310e-01 5.86106e-12 4.27248e-11 2 -2.924746317061035e-01 -2.924746317167722e-01 1.06687e-11 5.94386e-11 3 3.808393862481347e-01 3.808393862578591e-01 9.72444e-12 1.06984e-10 ----------------------------------------------------------------------------------------------------- 24 Zn 1 5.822587701270345e-01 5.822587701370797e-01 1.00452e-11 1.35600e-10 2 9.094634360465700e-01 9.094634360414959e-01 5.07405e-12 8.86686e-09 * 3 -1.717751858660424e-01 -1.717751858658093e-01 2.33119e-13 1.74606e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 2.002633835968066e-01 2.002633835948068e-01 1.99976e-12 1.14583e-10 2 1.777905244588342e-01 1.777905244580182e-01 8.15986e-13 1.90654e-10 3 6.618002063467343e-02 6.618002062982942e-02 4.84401e-12 7.50695e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -4.976797277749624e-02 -4.976797276827374e-02 9.22250e-12 1.00694e-10 2 -3.633229135033610e-01 -3.633229135125560e-01 9.19498e-12 4.96687e-11 3 1.519291627080036e-01 1.519291627295316e-01 2.15279e-11 1.98735e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 2.048523047999241e-02 2.048523047630214e-02 3.69027e-12 8.86255e-11 2 8.409411529001244e-03 8.409411534642971e-03 5.64173e-12 3.97476e-11 3 -3.965451030364238e-01 -3.965451030449262e-01 8.50248e-12 5.85519e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.980575517602641e-01 1.980575517643777e-01 4.11354e-12 3.62786e-11 2 -2.188824181667233e-01 -2.188824181695796e-01 2.85630e-12 4.02712e-11 3 -3.057381125428266e-01 -3.057381125426639e-01 1.62703e-13 8.01315e-10 * ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.575476420570523e-01 -1.575476420496077e-01 7.44463e-12 3.89175e-11 2 2.495916921236290e-01 2.495916921331787e-01 9.54969e-12 2.62548e-11 3 6.380156864889214e-01 6.380156864927754e-01 3.85403e-12 7.03689e-10 * ----------------------------------------------------------------------------------------------------- 30 Zn 1 -3.335120226714428e-01 -3.335120226680334e-01 3.40944e-12 2.04723e-11 2 -3.547921311599131e-01 -3.547921311777746e-01 1.78615e-11 7.35223e-11 3 -7.017232673637093e-02 -7.017232673299081e-02 3.38012e-12 5.74920e-10 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -2.802654681566159e-01 -2.802654681650317e-01 8.41582e-12 1.32449e-09 * 2 4.564126978837034e-02 4.564126979144779e-02 3.07745e-12 3.73485e-10 3 -2.824130254749566e-01 -2.824130254768744e-01 1.91774e-12 3.82298e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 8.161763023747928e-02 8.161763023470807e-02 2.77121e-12 8.20939e-10 * 2 -3.258727421788209e-01 -3.258727421862426e-01 7.42167e-12 4.78074e-11 3 -4.152718294910047e-01 -4.152718294911408e-01 1.36058e-13 1.41630e-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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 2.84758e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.84758e-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 2.84758e-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.