!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 1.280409714255632e-02 3.19087e-13 9.29846e-12 2 -1.357433850221798e-01 -1.357433850201336e-01 2.04628e-12 8.54561e-12 3 -1.528234800502086e-01 -1.528234800605872e-01 1.03786e-11 3.16384e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874762e-01 2.59293e-12 1.40388e-11 2 2.825067074299539e-01 2.825067074236235e-01 6.33033e-12 2.53205e-11 3 3.104502442423324e-01 3.104502442440824e-01 1.74999e-12 4.52126e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056025e-01 1.98452e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455863e-01 5.93015e-12 8.11790e-11 3 -4.970557050310950e-02 -4.970557050448676e-02 1.37726e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102553e-01 4.78995e-12 3.03207e-11 2 1.224696660935961e-01 1.224696661001669e-01 6.57077e-12 1.61556e-11 3 1.897845997645996e-01 1.897845997597098e-01 4.88978e-12 6.80104e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404180e-03 2.24427e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800683e-01 2.04975e-12 3.00302e-11 3 -7.998889842611083e-04 -7.998889852312489e-04 9.70141e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086186e-01 3.58324e-13 5.61026e-11 2 3.834075133658419e-01 3.834075133604893e-01 5.35266e-12 2.53984e-11 3 -4.157060911592535e-01 -4.157060911587472e-01 5.06317e-13 1.10004e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383413e-01 5.76483e-13 7.86362e-11 2 -9.383928883679353e-01 -9.383928883760329e-01 8.09752e-12 2.98056e-11 3 -5.634860588971751e-01 -5.634860589228478e-01 2.56727e-11 6.28683e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246653e-01 1.06803e-11 4.49306e-11 2 -5.961904953601254e-01 -5.961904953431023e-01 1.70230e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185688e-01 1.00029e-11 6.62918e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643250e-02 2.10668e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387349e-01 1.32799e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352878e-01 1.33007e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588578e-01 2.12552e-12 2.96373e-11 2 2.360492376308351e-01 2.360492376306398e-01 1.95288e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990334e-01 9.55180e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210351e-01 2.62856e-12 1.61474e-10 2 -1.720100081460688e-01 -1.720100081507642e-01 4.69541e-12 2.55316e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28424e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676191e-02 4.14892e-12 1.60746e-11 2 2.023050803722748e-01 2.023050803763848e-01 4.11002e-12 3.83843e-11 3 1.736192167986717e-01 1.736192167927585e-01 5.91321e-12 3.60321e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554156e-01 1.78396e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534672e-01 3.37624e-12 3.58393e-11 3 -8.837768731632938e-01 -8.837768731628233e-01 4.70513e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529734e-02 1.09841e-11 1.22246e-11 2 1.642217792829270e-03 1.642217792082499e-03 7.46770e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632786e-01 8.95339e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217932e-01 4.85290e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016851e-03 6.74317e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049038e-01 4.73618e-12 9.04160e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965139e-01 1.58823e-12 5.71542e-11 2 6.367907398995301e-01 6.367907399226733e-01 2.31433e-11 6.94682e-11 3 2.678776032197899e-01 2.678776032218251e-01 2.03521e-12 3.10226e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990736e-01 2.88788e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542768e-02 5.57054e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400653e-01 8.43964e-13 2.42226e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584691e-01 5.93584e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990138e-01 3.00437e-12 7.97118e-11 3 -2.632109803216722e-01 -2.632109803310950e-01 9.42274e-12 1.98795e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431442e-01 5.50407e-11 8.59740e-11 2 -1.655763071360011e-01 -1.655763071318900e-01 4.11104e-12 4.08621e-11 3 2.425233122734533e-01 2.425233122865106e-01 1.30572e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368185e-02 8.93581e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224277e-01 1.31462e-12 9.82401e-11 3 3.127360590554164e-02 3.127360588183861e-02 2.37030e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430758e-01 5.24891e-12 5.04522e-11 2 1.593842196879380e-01 1.593842196793264e-01 8.61153e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656514e-01 1.13481e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231889e-02 1.20091e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068860e-01 1.33875e-11 1.39414e-11 3 8.747265225490027e-01 8.747265225478703e-01 1.13243e-12 1.29725e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390133e-02 1.08177e-14 5.02404e-11 2 7.789697880772140e-02 7.789697880934919e-02 1.62780e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615276e-02 6.46927e-13 1.33111e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040816e-02 2.59155e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709742e-01 2.23779e-12 9.96620e-11 3 -3.150959572985779e-01 -3.150959573020282e-01 3.45035e-12 8.86601e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081668e-01 3.29715e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427164e-01 3.41838e-12 4.11945e-11 3 8.769876516808950e-02 8.769876513472470e-02 3.33648e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674451e-01 1.66361e-12 4.67532e-11 2 3.105295839382833e-01 3.105295839469587e-01 8.67545e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114082e-01 3.30774e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052457e-01 1.33776e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277304e+00 1.50373e-11 5.02771e-11 3 1.734739264580034e-01 1.734739264595860e-01 1.58257e-12 7.20949e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022600e-01 7.67608e-13 1.39386e-11 2 4.892400503540056e-01 4.892400503564874e-01 2.48174e-12 2.91411e-11 3 -1.556166376682222e-02 -1.556166375995549e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445171e-01 1.19497e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139738e-01 4.97930e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153290e-01 1.69240e-11 9.68252e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720642e-02 3.32345e-13 5.84245e-11 2 3.508405787109570e-01 3.508405787269973e-01 1.60403e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289101e-02 2.32447e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268522e-01 6.67244e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659190e-01 2.02238e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370694e-01 1.02220e-11 1.48527e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876708e-01 6.22818e-12 2.10630e-11 2 3.704788957148902e-01 3.704788957175897e-01 2.69945e-12 6.58512e-11 3 2.532683769885102e-01 2.532683769953694e-01 6.85924e-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 -4.279696005667750e-02 9.25388e-12 2.36487e-11 2 -2.523725217529939e-01 -2.523725217529770e-01 1.69309e-14 1.11340e-10 3 -6.286547450972137e-02 -6.286547451245873e-02 2.73737e-12 2.98366e-11 ----------------------------------------------------------------------------------------------------- 2 Zn 1 4.440306395305191e-01 4.440306395291506e-01 1.36857e-12 3.14123e-11 2 4.556886212135148e-03 4.556886217290649e-03 5.15550e-12 2.52453e-11 3 3.440585132960918e-01 3.440585133017728e-01 5.68101e-12 3.99177e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 6.406141883036588e-01 6.406141883060490e-01 2.39020e-12 5.11076e-11 2 -2.014687719599223e-01 -2.014687719598808e-01 4.14946e-14 3.59249e-09 * 3 -3.826305312545432e-01 -3.826305312541439e-01 3.99292e-13 3.99160e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.763698016636911e-01 -2.763698016635260e-01 1.65090e-13 6.91789e-11 2 8.843080375748010e-01 8.843080375951268e-01 2.03257e-11 4.37976e-11 3 -2.346146152391801e-01 -2.346146152398716e-01 6.91475e-13 3.78565e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.725893664583648e-01 -2.725893664600279e-01 1.66306e-12 1.53432e-10 2 -5.735274029304460e-02 -5.735274028073403e-02 1.23106e-11 2.20938e-10 3 -2.228910579561005e-01 -2.228910579611691e-01 5.06858e-12 1.91656e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 3.514423498689426e-01 3.514423498743816e-01 5.43904e-12 2.64457e-10 2 4.596833172501547e-01 4.596833172445570e-01 5.59769e-12 4.61652e-11 3 -1.067261762753254e+00 -1.067261762745329e+00 7.92477e-12 2.66775e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 1.868948330150318e+00 1.868948330157591e+00 7.27329e-12 3.39711e-10 2 -2.324467991764927e+00 -2.324467991762134e+00 2.79243e-12 1.25274e-10 3 8.809772672693023e-01 8.809772672684094e-01 8.92841e-13 1.45394e-10 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -2.561001750417348e+00 -2.561001750459861e+00 4.25131e-11 2.04262e-10 2 1.719536294642435e+00 1.719536294604149e+00 3.82856e-11 1.59744e-10 3 2.421710862843968e-01 2.421710862421126e-01 4.22842e-11 1.01607e-10 ----------------------------------------------------------------------------------------------------- 9 Zn 1 1.013259338634336e-01 1.013259338626517e-01 7.81986e-13 2.65803e-09 * 2 3.274099176995766e-01 3.274099176993217e-01 2.54907e-13 1.71415e-09 * 3 3.983165072908056e-01 3.983165072912294e-01 4.23772e-13 1.02099e-11 ----------------------------------------------------------------------------------------------------- 10 Zn 1 2.780234665013834e-02 2.780234664930245e-02 8.35890e-13 7.14626e-11 2 -3.401445677958879e-01 -3.401445677930275e-01 2.86038e-12 1.38804e-11 3 -1.149918646385941e-01 -1.149918646375704e-01 1.02365e-12 9.90535e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -6.593790448398413e-01 -6.593790448431874e-01 3.34610e-12 7.36954e-11 2 7.797004273752002e-01 7.797004273716442e-01 3.55593e-12 8.44582e-11 3 -9.503261173360810e-01 -9.503261173372656e-01 1.18461e-12 2.24348e-09 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.078855701375256e-02 7.078855702202981e-02 8.27725e-12 1.35163e-11 2 -3.579197631149818e-01 -3.579197631180756e-01 3.09380e-12 8.70423e-10 * 3 2.482929880148743e-01 2.482929880148460e-01 2.82829e-14 1.42327e-10 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -2.447084921728737e+00 -2.447084921744317e+00 1.55800e-11 3.02427e-10 2 -1.379252825090963e+00 -1.379252825101309e+00 1.03451e-11 7.17484e-11 3 -1.561779727056066e+00 -1.561779727060899e+00 4.83236e-12 4.05649e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.858403501347518e+00 1.858403501313944e+00 3.35740e-11 4.00362e-11 2 2.212586237204389e+00 2.212586237217494e+00 1.31051e-11 4.53615e-11 3 -1.466042768549332e+00 -1.466042768550508e+00 1.17617e-12 5.22529e-11 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.593024090265255e+00 1.593024090262189e+00 3.06621e-12 1.33200e-11 2 -1.051648561189769e+00 -1.051648561193647e+00 3.87801e-12 3.07838e-11 3 1.721904686625948e+00 1.721904686637081e+00 1.11329e-11 6.97109e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -1.165809126550176e+00 -1.165809126584987e+00 3.48106e-11 1.40559e-11 2 4.182553952712735e-01 4.182553952570549e-01 1.42186e-11 5.38499e-11 3 9.941252532536011e-01 9.941252532592048e-01 5.60363e-12 1.22926e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -3.142392783835467e-01 -3.142392783865542e-01 3.00748e-12 8.90660e-12 2 -1.993803786094143e+00 -1.993803786018940e+00 7.52030e-11 1.81304e-10 3 -1.410656468700161e+00 -1.410656468684115e+00 1.60454e-11 3.56410e-10 ----------------------------------------------------------------------------------------------------- 18 Zn 1 9.134201468599024e-01 9.134201468599201e-01 1.77636e-14 5.67369e-11 2 -8.878290835565738e-01 -8.878290835652497e-01 8.67595e-12 2.89349e-11 3 1.197103259221390e-01 1.197103259175810e-01 4.55802e-12 1.66560e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 2.879892212641451e-01 2.879892212638484e-01 2.96707e-13 3.14961e-10 2 -6.118878788435130e-01 -6.118878788613253e-01 1.78123e-11 4.85239e-11 3 -3.819974373976714e-03 -3.819974376496199e-03 2.51948e-12 7.97515e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -8.479313819595805e-01 -8.479313819601149e-01 5.34350e-13 3.40551e-09 * 2 2.349952350543460e+00 2.349952350539427e+00 4.03322e-12 2.15589e-10 3 2.090195661212657e+00 2.090195661219092e+00 6.43441e-12 4.76454e-10 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -8.307254689057310e-01 -8.307254689108904e-01 5.15943e-12 2.22354e-10 2 -1.272248903322708e-01 -1.272248903283157e-01 3.95511e-12 7.85061e-11 3 -6.357453103956104e-01 -6.357453103861257e-01 9.48475e-12 1.83665e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.576520548824699e+00 1.576520548812064e+00 1.26357e-11 1.21490e-10 2 -1.470964251908053e+00 -1.470964251892137e+00 1.59164e-11 1.07922e-10 3 4.805925828844232e-01 4.805925828795037e-01 4.91945e-12 3.60025e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 8.912995540921155e-01 8.912995540920587e-01 5.67324e-14 1.54863e-11 2 -1.683491668153984e-01 -1.683491668199108e-01 4.51247e-12 2.30625e-11 3 5.180781556346408e-01 5.180781556201400e-01 1.45007e-11 7.88980e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 1.465468103813680e-01 1.465468103929645e-01 1.15965e-11 1.93685e-10 2 8.705055929049078e-01 8.705055929153396e-01 1.04318e-11 1.69455e-10 3 -1.289876852780265e-01 -1.289876852650023e-01 1.30242e-11 1.98200e-09 * ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.215261221639880e+00 -1.215261221635855e+00 4.02434e-12 4.14440e-11 2 -5.863284151168544e-01 -5.863284151176559e-01 8.01470e-13 3.41094e-11 3 -8.398645827411571e-01 -8.398645827375101e-01 3.64697e-12 1.84347e-10 ----------------------------------------------------------------------------------------------------- 26 Zn 1 6.028512789974608e-01 6.028512789826506e-01 1.48103e-11 1.27605e-10 2 1.044163357411500e+00 1.044163357402488e+00 9.01190e-12 1.13476e-08 * 3 -7.979966440660736e-01 -7.979966440613628e-01 4.71079e-12 1.98502e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.839234141215280e-01 3.839234141342159e-01 1.26880e-11 7.31963e-11 2 -6.417565663411495e-01 -6.417565663389438e-01 2.20568e-12 1.16071e-10 3 1.141395319764847e+00 1.141395319773723e+00 8.87534e-12 3.22036e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.391554734032537e-01 1.391554734166956e-01 1.34419e-11 1.02643e-10 2 -8.506504142721206e-03 -8.506504142399297e-03 3.21909e-13 1.57244e-11 3 8.305456700397232e-02 8.305456699466073e-02 9.31159e-12 1.25235e-10 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -2.334806883347916e+00 -2.334806883362546e+00 1.46301e-11 5.49893e-10 2 4.262679522797290e-01 4.262679522773521e-01 2.37682e-12 2.56219e-10 3 3.501857299376477e-01 3.501857299356355e-01 2.01222e-12 4.05628e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 9.662309080555591e-01 9.662309080172419e-01 3.83172e-11 3.11976e-10 2 1.194027675742325e+00 1.194027675750145e+00 7.82041e-12 1.41350e-10 3 5.645378870532642e-01 5.645378870655524e-01 1.22882e-11 1.37752e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -1.508006550616438e-01 -1.508006550606037e-01 1.04003e-12 6.17225e-11 2 -5.449252319259713e-02 -5.449252319134698e-02 1.25015e-12 3.63218e-11 3 -7.887391645180485e-02 -7.887391645631628e-02 4.51143e-12 9.30831e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 2.544785680288172e-01 2.544785680305660e-01 1.74877e-12 4.56273e-11 2 -1.751826328061242e-01 -1.751826327964252e-01 9.69899e-12 2.14928e-11 3 -2.182480301489288e-01 -2.182480301445403e-01 4.38843e-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 = ----------------------- = 1.13137e-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 -9.504465796572742e-02 7.79612e-13 3.67299e-12 2 -4.335102727660554e-01 -4.335102727700624e-01 4.00707e-12 4.40584e-11 3 -4.310886884499690e-01 -4.310886884498957e-01 7.33302e-14 1.56393e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.279148476695625e-02 1.279148473053143e-02 3.64248e-11 4.89524e-11 2 -6.538920191986377e-01 -6.538920192024389e-01 3.80118e-12 1.92450e-10 3 -1.435049054221867e+00 -1.435049054216882e+00 4.98579e-12 1.44090e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -4.945273462111977e-01 -4.945273462170875e-01 5.88984e-12 1.96994e-11 2 -1.451456418490225e+00 -1.451456418490823e+00 5.97300e-13 5.64839e-11 3 7.421081457066281e-02 7.421081456916644e-02 1.49637e-12 1.96335e-09 * ----------------------------------------------------------------------------------------------------- 4 Mg 1 -9.214346642918703e-01 -9.214346642836517e-01 8.21854e-12 6.52476e-11 2 2.595421155574364e-01 2.595421155421471e-01 1.52894e-11 8.96664e-11 3 8.108708459584461e-01 8.108708459699874e-01 1.15413e-11 8.67413e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 2.241319162185103e-01 2.241319162206366e-01 2.12635e-12 3.76596e-10 2 1.313297014629616e-01 1.313297014580760e-01 4.88568e-12 1.79413e-10 3 8.828627368218984e-02 8.828627369083560e-02 8.64575e-12 9.52395e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.638532709316323e-01 1.638532709315222e-01 1.10106e-13 4.20864e-11 2 -6.808275894315836e-01 -6.808275894353083e-01 3.72469e-12 3.05253e-10 3 -9.117792175758312e-01 -9.117792175714350e-01 4.39626e-12 4.03200e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -2.828443235381745e-01 -2.828443235309432e-01 7.23133e-12 1.91225e-12 2 1.657837326305606e-02 1.657837325990114e-02 3.15492e-12 3.64549e-11 3 2.295436723284010e-01 2.295436723269138e-01 1.48720e-12 3.23170e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 1.351085624016678e+00 1.351085624005165e+00 1.15139e-11 4.83521e-09 * 2 -8.510312550426571e-01 -8.510312550320956e-01 1.05614e-11 8.01516e-11 3 6.141876082230484e-01 6.141876082249244e-01 1.87594e-12 4.99147e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.429216602876807e-01 -7.429216602649009e-01 2.27798e-11 1.70707e-10 2 -9.757361438493799e-02 -9.757361438686980e-02 1.93182e-12 8.76265e-11 3 -8.317240247250354e-01 -8.317240247276000e-01 2.56462e-12 1.11286e-09 * ----------------------------------------------------------------------------------------------------- 10 Mg 1 -6.574816700475551e-01 -6.574816700499814e-01 2.42628e-12 3.62419e-11 2 4.012609223282553e-01 4.012609223282541e-01 1.22125e-15 3.22214e-11 3 -8.544571797241532e-01 -8.544571797365128e-01 1.23596e-11 4.23626e-11 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -4.112658945496471e-01 -4.112658945304927e-01 1.91543e-11 7.74900e-11 2 1.021603086292772e+00 1.021603086293525e+00 7.53397e-13 6.92577e-11 3 1.140771465279663e+00 1.140771465277637e+00 2.02571e-12 1.10162e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 1.603154338215734e-01 1.603154338151019e-01 6.47149e-12 2.87743e-11 2 2.586072045048009e-01 2.586072045043668e-01 4.34097e-13 6.88566e-12 3 5.671332919261074e-01 5.671332919234139e-01 2.69351e-12 2.56620e-09 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 -1.451359878934493e+00 -1.451359878944106e+00 9.61320e-12 3.44452e-09 * 2 -3.560871771760648e-01 -3.560871771829331e-01 6.86839e-12 5.12289e-10 3 -2.084619856703592e+00 -2.084619856697945e+00 5.64659e-12 2.50058e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 9.777503178571814e-01 9.777503178585539e-01 1.37257e-12 1.12444e-11 2 9.274811896696321e-01 9.274811896587803e-01 1.08518e-11 1.71992e-11 3 -3.798864350274612e-01 -3.798864350249496e-01 2.51160e-12 2.95951e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.775208801407645e+00 1.775208801405367e+00 2.27840e-12 3.14854e-10 2 7.665441632058380e-01 7.665441632165932e-01 1.07553e-11 1.56824e-10 3 2.198855694049703e+00 2.198855694046044e+00 3.65930e-12 1.58871e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.802903314670090e-01 4.802903314708512e-01 3.84215e-12 3.14676e-10 2 5.664658862574783e-01 5.664658862564824e-01 9.95870e-13 2.41775e-11 3 1.635519283301357e+00 1.635519283320364e+00 1.90068e-11 2.87687e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.769138275142025e-01 2.769138275093685e-01 4.83397e-12 7.63815e-11 2 2.978487670452667e-01 2.978487670486190e-01 3.35221e-12 6.83823e-11 3 -6.598935296213738e-02 -6.598935296753844e-02 5.40105e-12 1.54785e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 2.460184667589777e-01 2.460184667497774e-01 9.20031e-12 5.37403e-11 2 3.785266377912427e-01 3.785266377981972e-01 6.95444e-12 1.92866e-10 3 5.235755351081292e-01 5.235755351020971e-01 6.03206e-12 6.33086e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -1.006511997556016e+00 -1.006511997562215e+00 6.19904e-12 3.91103e-11 2 -7.510587575262131e-01 -7.510587575196697e-01 6.54343e-12 3.19552e-10 3 4.550628436473833e-01 4.550628436685117e-01 2.11284e-11 1.70567e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.057881113799804e-01 1.057881113746325e-01 5.34794e-12 1.04736e-09 * 2 -1.325932425928145e-02 -1.325932426970548e-02 1.04240e-11 3.63826e-11 3 -1.602181602271586e-01 -1.602181602252285e-01 1.93009e-12 3.19041e-11 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.043188041686171e-01 1.043188041656342e-01 2.98289e-12 1.22706e-10 2 2.274710423090421e-01 2.274710423034784e-01 5.56369e-12 3.72361e-11 3 -5.692746167331825e-01 -5.692746167367462e-01 3.56370e-12 1.96620e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.791525492116448e-01 -2.791525492124767e-01 8.31890e-13 2.10396e-11 2 1.998858413563910e-01 1.998858413640289e-01 7.63789e-12 1.19713e-10 3 -2.089794146568119e-01 -2.089794146883201e-01 3.15081e-11 3.50628e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.024887917452921e-01 2.024887917394311e-01 5.86095e-12 4.27250e-11 2 -2.924746317061035e-01 -2.924746317167723e-01 1.06688e-11 5.94382e-11 3 3.808393862481347e-01 3.808393862578594e-01 9.72472e-12 1.06983e-10 ----------------------------------------------------------------------------------------------------- 24 Zn 1 5.822587701270345e-01 5.822587701370803e-01 1.00457e-11 1.35600e-10 2 9.094634360465700e-01 9.094634360414955e-01 5.07450e-12 8.86686e-09 * 3 -1.717751858660424e-01 -1.717751858658094e-01 2.33008e-13 1.74605e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 2.002633835968066e-01 2.002633835948070e-01 1.99962e-12 1.14583e-10 2 1.777905244588342e-01 1.777905244580183e-01 8.15875e-13 1.90654e-10 3 6.618002063467343e-02 6.618002062982947e-02 4.84396e-12 7.50696e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -4.976797277749624e-02 -4.976797276827378e-02 9.22246e-12 1.00694e-10 2 -3.633229135033610e-01 -3.633229135125562e-01 9.19520e-12 4.96683e-11 3 1.519291627080036e-01 1.519291627295317e-01 2.15281e-11 1.98735e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 2.048523047999241e-02 2.048523047630215e-02 3.69026e-12 8.86255e-11 2 8.409411529001244e-03 8.409411534642976e-03 5.64173e-12 3.97476e-11 3 -3.965451030364238e-01 -3.965451030449265e-01 8.50275e-12 5.85514e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.980575517602641e-01 1.980575517643778e-01 4.11368e-12 3.62785e-11 2 -2.188824181667233e-01 -2.188824181695797e-01 2.85644e-12 4.02712e-11 3 -3.057381125428266e-01 -3.057381125426638e-01 1.62870e-13 8.01315e-10 * ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.575476420570523e-01 -1.575476420496079e-01 7.44446e-12 3.89174e-11 2 2.495916921236290e-01 2.495916921331789e-01 9.54986e-12 2.62548e-11 3 6.380156864889214e-01 6.380156864927757e-01 3.85436e-12 7.03690e-10 * ----------------------------------------------------------------------------------------------------- 30 Zn 1 -3.335120226714428e-01 -3.335120226680336e-01 3.40916e-12 2.04725e-11 2 -3.547921311599131e-01 -3.547921311777749e-01 1.78617e-11 7.35227e-11 3 -7.017232673637093e-02 -7.017232673299086e-02 3.38007e-12 5.74920e-10 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -2.802654681566159e-01 -2.802654681650316e-01 8.41571e-12 1.32449e-09 * 2 4.564126978837034e-02 4.564126979144782e-02 3.07748e-12 3.73485e-10 3 -2.824130254749566e-01 -2.824130254768747e-01 1.91808e-12 3.82300e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 8.161763023747928e-02 8.161763023470803e-02 2.77126e-12 8.20939e-10 * 2 -3.258727421788209e-01 -3.258727421862426e-01 7.42167e-12 4.78070e-11 3 -4.152718294910047e-01 -4.152718294911411e-01 1.36335e-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.