!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.19083e-13 9.29846e-12 2 -1.357433850221798e-01 -1.357433850201336e-01 2.04628e-12 8.54555e-12 3 -1.528234800502086e-01 -1.528234800605871e-01 1.03785e-11 3.16381e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -2.895191399848833e-01 -2.895191399874763e-01 2.59298e-12 1.40388e-11 2 2.825067074299539e-01 2.825067074236238e-01 6.33010e-12 2.53203e-11 3 3.104502442423324e-01 3.104502442440824e-01 1.74999e-12 4.52127e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 1.343758926056224e-01 1.343758926056025e-01 1.98452e-14 2.40289e-11 2 2.738941711396562e-01 2.738941711455864e-01 5.93020e-12 8.11793e-11 3 -4.970557050310950e-02 -4.970557050448677e-02 1.37727e-12 4.26305e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 3.730222203054653e-01 3.730222203102553e-01 4.78995e-12 3.03207e-11 2 1.224696660935961e-01 1.224696661001669e-01 6.57077e-12 1.61557e-11 3 1.897845997645996e-01 1.897845997597099e-01 4.88973e-12 6.80105e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 8.394054018159907e-03 8.394054020404183e-03 2.24428e-12 3.62282e-11 2 -3.333165625780186e-01 -3.333165625800685e-01 2.04997e-12 3.00301e-11 3 -7.998889842611083e-04 -7.998889852312492e-04 9.70141e-13 3.96777e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.924422415089770e-01 2.924422415086187e-01 3.58269e-13 5.61025e-11 2 3.834075133658419e-01 3.834075133604894e-01 5.35255e-12 2.53981e-11 3 -4.157060911592535e-01 -4.157060911587472e-01 5.06317e-13 1.10004e-11 ----------------------------------------------------------------------------------------------------- 7 Mg 1 3.090455961389177e-01 3.090455961383413e-01 5.76428e-13 7.86362e-11 2 -9.383928883679353e-01 -9.383928883760329e-01 8.09752e-12 2.98054e-11 3 -5.634860588971751e-01 -5.634860589228480e-01 2.56729e-11 6.28683e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -7.067624484353456e-01 -7.067624484246654e-01 1.06802e-11 4.49303e-11 2 -5.961904953601254e-01 -5.961904953431023e-01 1.70230e-11 4.52477e-11 3 -1.426954960085659e-01 -1.426954960185688e-01 1.00029e-11 6.62919e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 3.747167244432582e-02 3.747167244643251e-02 2.10670e-12 4.32199e-11 2 -2.887030006520148e-01 -2.887030006387349e-01 1.32799e-11 2.23626e-09 * 3 -1.657231135366178e-01 -1.657231135352878e-01 1.33002e-12 2.56479e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -3.028431652567323e-01 -3.028431652588578e-01 2.12552e-12 2.96374e-11 2 2.360492376308351e-01 2.360492376306399e-01 1.95260e-13 8.73366e-11 3 -3.993946325980782e-01 -3.993946325990334e-01 9.55180e-13 4.39437e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -4.154514604236637e-01 -4.154514604210353e-01 2.62845e-12 1.61474e-10 2 -1.720100081460688e-01 -1.720100081507643e-01 4.69547e-12 2.55316e-11 3 2.136336734029565e-01 2.136336734257989e-01 2.28425e-11 1.04602e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 6.746980847091083e-02 6.746980846676187e-02 4.14896e-12 1.60745e-11 2 2.023050803722748e-01 2.023050803763848e-01 4.11005e-12 3.83844e-11 3 1.736192167986717e-01 1.736192167927585e-01 5.91319e-12 3.60322e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -2.526539869571995e-01 -2.526539869554156e-01 1.78396e-12 9.64004e-11 2 -4.259538792568435e-01 -4.259538792534673e-01 3.37619e-12 3.58391e-11 3 -8.837768731632938e-01 -8.837768731628233e-01 4.70513e-13 2.23871e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 -8.138860172628140e-02 -8.138860171529741e-02 1.09840e-11 1.22245e-11 2 1.642217792829270e-03 1.642217792082499e-03 7.46770e-13 3.72030e-11 3 1.266846166641740e-01 1.266846166632787e-01 8.95312e-13 2.93023e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 8.307353655266461e-01 8.307353655217934e-01 4.85267e-12 7.71429e-10 * 2 -4.928573456342534e-03 -4.928573457016857e-03 6.74323e-13 8.13507e-11 3 1.897205597001676e-01 1.897205597049038e-01 4.73624e-12 9.04160e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.586288043949256e-01 4.586288043965140e-01 1.58834e-12 5.71542e-11 2 6.367907398995301e-01 6.367907399226730e-01 2.31429e-11 6.94679e-11 3 2.678776032197899e-01 2.678776032218251e-01 2.03526e-12 3.10226e-11 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -2.077178401019615e-01 -2.077178400990736e-01 2.88791e-12 1.23296e-10 2 -7.819036884548339e-02 -7.819036884542771e-02 5.56777e-14 4.92490e-11 3 -2.027750004409093e-01 -2.027750004400654e-01 8.43908e-13 2.42227e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.455769713525333e-01 1.455769713584691e-01 5.93584e-12 2.08753e-10 2 3.881693334020182e-01 3.881693333990138e-01 3.00437e-12 7.97116e-11 3 -2.632109803216722e-01 -2.632109803310950e-01 9.42274e-12 1.98794e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.601460899881035e-01 2.601460900431442e-01 5.50407e-11 8.59738e-11 2 -1.655763071360011e-01 -1.655763071318901e-01 4.11099e-12 4.08621e-11 3 2.425233122734533e-01 2.425233122865106e-01 1.30573e-11 5.18738e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 1.341170255261766e-02 1.341170254368186e-02 8.93580e-12 1.06264e-10 2 2.853501935237424e-01 2.853501935224277e-01 1.31462e-12 9.82401e-11 3 3.127360590554164e-02 3.127360588183861e-02 2.37030e-11 2.86138e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -5.261855898483248e-01 -5.261855898430758e-01 5.24891e-12 5.04522e-11 2 1.593842196879380e-01 1.593842196793264e-01 8.61153e-12 3.17170e-11 3 2.137612926645166e-01 2.137612926656514e-01 1.13481e-12 4.46387e-09 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 2.262548591351980e-02 2.262548591231889e-02 1.20091e-12 5.22109e-10 * 2 7.733339175934985e-01 7.733339176068859e-01 1.33874e-11 1.39413e-11 3 8.747265225490027e-01 8.747265225478700e-01 1.13276e-12 1.29728e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 3.198693229389051e-02 3.198693229390133e-02 1.08177e-14 5.02403e-11 2 7.789697880772140e-02 7.789697880934922e-02 1.62782e-12 1.63184e-11 3 4.439293116679969e-02 4.439293116615277e-02 6.46920e-13 1.33112e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -8.913600800781661e-02 -8.913600801040819e-02 2.59158e-12 1.02751e-10 2 -1.819140472732120e-01 -1.819140472709745e-01 2.23754e-12 9.96618e-11 3 -3.150959572985779e-01 -3.150959573020283e-01 3.45041e-12 8.86598e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -2.116903088411383e-01 -2.116903088081668e-01 3.29715e-11 8.13452e-10 * 2 -2.763856606392980e-01 -2.763856606427164e-01 3.41838e-12 4.11951e-11 3 8.769876516808950e-02 8.769876513472469e-02 3.33648e-11 1.80580e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -4.005564094691088e-01 -4.005564094674451e-01 1.66361e-12 4.67530e-11 2 3.105295839382833e-01 3.105295839469587e-01 8.67545e-12 1.36620e-09 * 3 -4.361418963081004e-01 -4.361418963114082e-01 3.30780e-12 1.60414e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 4.037102610186233e-01 4.037102610052457e-01 1.33776e-11 2.93615e-09 * 2 -1.161107918292341e+00 -1.161107918277304e+00 1.50369e-11 5.02762e-11 3 1.734739264580034e-01 1.734739264595860e-01 1.58262e-12 7.20950e-11 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.748107256030276e-01 -4.748107256022601e-01 7.67497e-13 1.39386e-11 2 4.892400503540056e-01 4.892400503564877e-01 2.48207e-12 2.91416e-11 3 -1.556166376682222e-02 -1.556166375995549e-02 6.86673e-12 3.84879e-10 * ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.988149069564668e-01 -1.988149069445171e-01 1.19497e-11 2.62035e-09 * 2 -2.548168067637668e-01 -2.548168067139738e-01 4.97930e-11 1.05491e-10 3 3.917099194984051e-01 3.917099195153290e-01 1.69240e-11 9.68253e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 7.446246332687408e-02 7.446246332720648e-02 3.32401e-13 5.84246e-11 2 3.508405787109570e-01 3.508405787269973e-01 1.60403e-11 2.65375e-11 3 -4.697284935521548e-02 -4.697284935289101e-02 2.32447e-12 6.83182e-10 * ----------------------------------------------------------------------------------------------------- 31 Mg 1 4.092762321275195e-01 4.092762321268522e-01 6.67244e-13 1.98218e-09 * 2 -3.310591836679414e-01 -3.310591836659190e-01 2.02238e-12 3.17889e-09 * 3 2.692703859268474e-01 2.692703859370694e-01 1.02220e-11 1.48530e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.719447004814426e-01 2.719447004876708e-01 6.22818e-12 2.10630e-11 2 3.704788957148902e-01 3.704788957175897e-01 2.69951e-12 6.58511e-11 3 2.532683769885102e-01 2.532683769953695e-01 6.85929e-12 5.60284e-10 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 1.21284e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = 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 1.68754e-14 1.11340e-10 3 -6.286547450972137e-02 -6.286547451245875e-02 2.73738e-12 2.98366e-11 ----------------------------------------------------------------------------------------------------- 2 Zn 1 4.440306395305191e-01 4.440306395291507e-01 1.36846e-12 3.14123e-11 2 4.556886212135148e-03 4.556886217290649e-03 5.15550e-12 2.52453e-11 3 3.440585132960918e-01 3.440585133017730e-01 5.68112e-12 3.99178e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 6.406141883036588e-01 6.406141883060489e-01 2.39009e-12 5.11079e-11 2 -2.014687719599223e-01 -2.014687719598808e-01 4.14946e-14 3.59249e-09 * 3 -3.826305312545432e-01 -3.826305312541440e-01 3.99181e-13 3.99162e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -2.763698016636911e-01 -2.763698016635260e-01 1.65035e-13 6.91787e-11 2 8.843080375748010e-01 8.843080375951266e-01 2.03255e-11 4.37970e-11 3 -2.346146152391801e-01 -2.346146152398717e-01 6.91530e-13 3.78565e-11 ----------------------------------------------------------------------------------------------------- 5 Zn 1 -2.725893664583648e-01 -2.725893664600280e-01 1.66311e-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 4.596833172445571e-01 5.59758e-12 4.61652e-11 3 -1.067261762753254e+00 -1.067261762745330e+00 7.92455e-12 2.66787e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 1.868948330150318e+00 1.868948330157591e+00 7.27374e-12 3.39710e-10 2 -2.324467991764927e+00 -2.324467991762134e+00 2.79332e-12 1.25275e-10 3 8.809772672693023e-01 8.809772672684095e-01 8.92730e-13 1.45395e-10 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -2.561001750417348e+00 -2.561001750459862e+00 4.25135e-11 2.04263e-10 2 1.719536294642435e+00 1.719536294604149e+00 3.82854e-11 1.59743e-10 3 2.421710862843968e-01 2.421710862421127e-01 4.22841e-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 3.983165072912295e-01 4.23828e-13 1.02100e-11 ----------------------------------------------------------------------------------------------------- 10 Zn 1 2.780234665013834e-02 2.780234664930245e-02 8.35883e-13 7.14626e-11 2 -3.401445677958879e-01 -3.401445677930277e-01 2.86027e-12 1.38804e-11 3 -1.149918646385941e-01 -1.149918646375704e-01 1.02363e-12 9.90535e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -6.593790448398413e-01 -6.593790448431877e-01 3.34632e-12 7.36952e-11 2 7.797004273752002e-01 7.797004273716444e-01 3.55582e-12 8.44588e-11 3 -9.503261173360810e-01 -9.503261173372656e-01 1.18461e-12 2.24348e-09 * ----------------------------------------------------------------------------------------------------- 12 Zn 1 7.078855701375256e-02 7.078855702202982e-02 8.27727e-12 1.35163e-11 2 -3.579197631149818e-01 -3.579197631180756e-01 3.09380e-12 8.70423e-10 * 3 2.482929880148743e-01 2.482929880148461e-01 2.82274e-14 1.42327e-10 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -2.447084921728737e+00 -2.447084921744318e+00 1.55809e-11 3.02427e-10 2 -1.379252825090963e+00 -1.379252825101309e+00 1.03451e-11 7.17484e-11 3 -1.561779727056066e+00 -1.561779727060898e+00 4.83213e-12 4.05656e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 1.858403501347518e+00 1.858403501313946e+00 3.35727e-11 4.00353e-11 2 2.212586237204389e+00 2.212586237217495e+00 1.31060e-11 4.53624e-11 3 -1.466042768549332e+00 -1.466042768550508e+00 1.17639e-12 5.22526e-11 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.593024090265255e+00 1.593024090262189e+00 3.06621e-12 1.33196e-11 2 -1.051648561189769e+00 -1.051648561193647e+00 3.87823e-12 3.07845e-11 3 1.721904686625948e+00 1.721904686637078e+00 1.11307e-11 6.96843e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 -1.165809126550176e+00 -1.165809126584987e+00 3.48110e-11 1.40563e-11 2 4.182553952712735e-01 4.182553952570552e-01 1.42183e-11 5.38498e-11 3 9.941252532536011e-01 9.941252532592052e-01 5.60407e-12 1.22926e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -3.142392783835467e-01 -3.142392783865542e-01 3.00748e-12 8.90604e-12 2 -1.993803786094143e+00 -1.993803786018940e+00 7.52025e-11 1.81306e-10 3 -1.410656468700161e+00 -1.410656468684116e+00 1.60447e-11 3.56411e-10 ----------------------------------------------------------------------------------------------------- 18 Zn 1 9.134201468599024e-01 9.134201468599201e-01 1.77636e-14 5.67363e-11 2 -8.878290835565738e-01 -8.878290835652499e-01 8.67617e-12 2.89349e-11 3 1.197103259221390e-01 1.197103259175810e-01 4.55801e-12 1.66560e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 2.879892212641451e-01 2.879892212638484e-01 2.96707e-13 3.14961e-10 2 -6.118878788435130e-01 -6.118878788613255e-01 1.78124e-11 4.85242e-11 3 -3.819974373976714e-03 -3.819974376496198e-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 2.15590e-10 3 2.090195661212657e+00 2.090195661219092e+00 6.43441e-12 4.76454e-10 ----------------------------------------------------------------------------------------------------- 21 Zn 1 -8.307254689057310e-01 -8.307254689108906e-01 5.15965e-12 2.22354e-10 2 -1.272248903322708e-01 -1.272248903283157e-01 3.95511e-12 7.85060e-11 3 -6.357453103956104e-01 -6.357453103861257e-01 9.48475e-12 1.83668e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.576520548824699e+00 1.576520548812064e+00 1.26352e-11 1.21490e-10 2 -1.470964251908053e+00 -1.470964251892138e+00 1.59157e-11 1.07923e-10 3 4.805925828844232e-01 4.805925828795038e-01 4.91934e-12 3.60025e-11 ----------------------------------------------------------------------------------------------------- 23 Zn 1 8.912995540921155e-01 8.912995540920589e-01 5.66214e-14 1.54859e-11 2 -1.683491668153984e-01 -1.683491668199108e-01 4.51247e-12 2.30625e-11 3 5.180781556346408e-01 5.180781556201405e-01 1.45003e-11 7.88913e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 1.465468103813680e-01 1.465468103929645e-01 1.15966e-11 1.93685e-10 2 8.705055929049078e-01 8.705055929153397e-01 1.04319e-11 1.69456e-10 3 -1.289876852780265e-01 -1.289876852650023e-01 1.30242e-11 1.98200e-09 * ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.215261221639880e+00 -1.215261221635856e+00 4.02411e-12 4.14451e-11 2 -5.863284151168544e-01 -5.863284151176559e-01 8.01470e-13 3.41100e-11 3 -8.398645827411571e-01 -8.398645827375099e-01 3.64719e-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 -7.979966440613631e-01 4.71057e-12 1.98501e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.839234141215280e-01 3.839234141342160e-01 1.26881e-11 7.31962e-11 2 -6.417565663411495e-01 -6.417565663389441e-01 2.20546e-12 1.16070e-10 3 1.141395319764847e+00 1.141395319773723e+00 8.87579e-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 4.05626e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 9.662309080555591e-01 9.662309080172421e-01 3.83170e-11 3.11976e-10 2 1.194027675742325e+00 1.194027675750146e+00 7.82063e-12 1.41350e-10 3 5.645378870532642e-01 5.645378870655526e-01 1.22884e-11 1.37754e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 -1.508006550616438e-01 -1.508006550606038e-01 1.03997e-12 6.17226e-11 2 -5.449252319259713e-02 -5.449252319134699e-02 1.25014e-12 3.63218e-11 3 -7.887391645180485e-02 -7.887391645631631e-02 4.51146e-12 9.30832e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 2.544785680288172e-01 2.544785680305660e-01 1.74877e-12 4.56273e-11 2 -1.751826328061242e-01 -1.751826327964252e-01 9.69894e-12 2.14928e-11 3 -2.182480301489288e-01 -2.182480301445404e-01 4.38838e-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 3.67305e-12 2 -4.335102727660554e-01 -4.335102727700625e-01 4.00713e-12 4.40581e-11 3 -4.310886884499690e-01 -4.310886884498956e-01 7.33857e-14 1.56390e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.279148476695625e-02 1.279148473053144e-02 3.64248e-11 4.89524e-11 2 -6.538920191986377e-01 -6.538920192024390e-01 3.80129e-12 1.92450e-10 3 -1.435049054221867e+00 -1.435049054216882e+00 4.98535e-12 1.44089e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -4.945273462111977e-01 -4.945273462170876e-01 5.88990e-12 1.96992e-11 2 -1.451456418490225e+00 -1.451456418490822e+00 5.96634e-13 5.64819e-11 3 7.421081457066281e-02 7.421081456916644e-02 1.49637e-12 1.96335e-09 * ----------------------------------------------------------------------------------------------------- 4 Mg 1 -9.214346642918703e-01 -9.214346642836519e-01 8.21831e-12 6.52476e-11 2 2.595421155574364e-01 2.595421155421472e-01 1.52893e-11 8.96666e-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 4.88565e-12 1.79413e-10 3 8.828627368218984e-02 8.828627369083560e-02 8.64575e-12 9.52395e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.638532709316323e-01 1.638532709315223e-01 1.10051e-13 4.20864e-11 2 -6.808275894315836e-01 -6.808275894353085e-01 3.72491e-12 3.05254e-10 3 -9.117792175758312e-01 -9.117792175714352e-01 4.39604e-12 4.03200e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -2.828443235381745e-01 -2.828443235309433e-01 7.23122e-12 1.91214e-12 2 1.657837326305606e-02 1.657837325990113e-02 3.15493e-12 3.64549e-11 3 2.295436723284010e-01 2.295436723269138e-01 1.48720e-12 3.23169e-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 8.01527e-11 3 6.141876082230484e-01 6.141876082249244e-01 1.87594e-12 4.99150e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.429216602876807e-01 -7.429216602649011e-01 2.27796e-11 1.70706e-10 2 -9.757361438493799e-02 -9.757361438686982e-02 1.93183e-12 8.76265e-11 3 -8.317240247250354e-01 -8.317240247276000e-01 2.56462e-12 1.11286e-09 * ----------------------------------------------------------------------------------------------------- 10 Mg 1 -6.574816700475551e-01 -6.574816700499811e-01 2.42606e-12 3.62419e-11 2 4.012609223282553e-01 4.012609223282542e-01 1.11022e-15 3.22216e-11 3 -8.544571797241532e-01 -8.544571797365128e-01 1.23596e-11 4.23623e-11 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -4.112658945496471e-01 -4.112658945304928e-01 1.91542e-11 7.74901e-11 2 1.021603086292772e+00 1.021603086293527e+00 7.55174e-13 6.92555e-11 3 1.140771465279663e+00 1.140771465277637e+00 2.02527e-12 1.10163e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 1.603154338215734e-01 1.603154338151019e-01 6.47146e-12 2.87741e-11 2 2.586072045048009e-01 2.586072045043672e-01 4.33653e-13 6.88599e-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 -2.084619856697946e+00 5.64615e-12 2.50044e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 9.777503178571814e-01 9.777503178585546e-01 1.37323e-12 1.12447e-11 2 9.274811896696321e-01 9.274811896587807e-01 1.08514e-11 1.71991e-11 3 -3.798864350274612e-01 -3.798864350249496e-01 2.51160e-12 2.95951e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.775208801407645e+00 1.775208801405367e+00 2.27862e-12 3.14855e-10 2 7.665441632058380e-01 7.665441632165934e-01 1.07554e-11 1.56824e-10 3 2.198855694049703e+00 2.198855694046045e+00 3.65885e-12 1.58871e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.802903314670090e-01 4.802903314708513e-01 3.84226e-12 3.14676e-10 2 5.664658862574783e-01 5.664658862564826e-01 9.95648e-13 2.41775e-11 3 1.635519283301357e+00 1.635519283320364e+00 1.90072e-11 2.87686e-10 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.769138275142025e-01 2.769138275093686e-01 4.83391e-12 7.63813e-11 2 2.978487670452667e-01 2.978487670486190e-01 3.35221e-12 6.83826e-11 3 -6.598935296213738e-02 -6.598935296753845e-02 5.40107e-12 1.54785e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 2.460184667589777e-01 2.460184667497774e-01 9.20031e-12 5.37403e-11 2 3.785266377912427e-01 3.785266377981973e-01 6.95455e-12 1.92867e-10 3 5.235755351081292e-01 5.235755351020974e-01 6.03173e-12 6.33082e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -1.006511997556016e+00 -1.006511997562215e+00 6.19904e-12 3.91094e-11 2 -7.510587575262131e-01 -7.510587575196699e-01 6.54321e-12 3.19552e-10 3 4.550628436473833e-01 4.550628436685116e-01 2.11283e-11 1.70565e-11 ----------------------------------------------------------------------------------------------------- 20 Zn 1 1.057881113799804e-01 1.057881113746325e-01 5.34794e-12 1.04736e-09 * 2 -1.325932425928145e-02 -1.325932426970549e-02 1.04240e-11 3.63826e-11 3 -1.602181602271586e-01 -1.602181602252285e-01 1.93004e-12 3.19041e-11 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.043188041686171e-01 1.043188041656343e-01 2.98286e-12 1.22706e-10 2 2.274710423090421e-01 2.274710423034785e-01 5.56363e-12 3.72361e-11 3 -5.692746167331825e-01 -5.692746167367458e-01 3.56337e-12 1.96615e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.791525492116448e-01 -2.791525492124767e-01 8.31890e-13 2.10395e-11 2 1.998858413563910e-01 1.998858413640290e-01 7.63795e-12 1.19713e-10 3 -2.089794146568119e-01 -2.089794146883201e-01 3.15082e-11 3.50628e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.024887917452921e-01 2.024887917394312e-01 5.86092e-12 4.27249e-11 2 -2.924746317061035e-01 -2.924746317167725e-01 1.06689e-11 5.94382e-11 3 3.808393862481347e-01 3.808393862578595e-01 9.72478e-12 1.06983e-10 ----------------------------------------------------------------------------------------------------- 24 Zn 1 5.822587701270345e-01 5.822587701370805e-01 1.00460e-11 1.35600e-10 2 9.094634360465700e-01 9.094634360414955e-01 5.07450e-12 8.86686e-09 * 3 -1.717751858660424e-01 -1.717751858658094e-01 2.32980e-13 1.74604e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 2.002633835968066e-01 2.002633835948070e-01 1.99962e-12 1.14583e-10 2 1.777905244588342e-01 1.777905244580186e-01 8.15598e-13 1.90654e-10 3 6.618002063467343e-02 6.618002062982946e-02 4.84397e-12 7.50695e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -4.976797277749624e-02 -4.976797276827379e-02 9.22245e-12 1.00694e-10 2 -3.633229135033610e-01 -3.633229135125563e-01 9.19526e-12 4.96681e-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 8.409411534642978e-03 5.64173e-12 3.97476e-11 3 -3.965451030364238e-01 -3.965451030449266e-01 8.50281e-12 5.85513e-11 ----------------------------------------------------------------------------------------------------- 28 Zn 1 1.980575517602641e-01 1.980575517643778e-01 4.11368e-12 3.62786e-11 2 -2.188824181667233e-01 -2.188824181695798e-01 2.85649e-12 4.02712e-11 3 -3.057381125428266e-01 -3.057381125426638e-01 1.62870e-13 8.01315e-10 * ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.575476420570523e-01 -1.575476420496078e-01 7.44449e-12 3.89176e-11 2 2.495916921236290e-01 2.495916921331789e-01 9.54992e-12 2.62546e-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 1.78618e-11 7.35226e-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 4.564126979144783e-02 3.07749e-12 3.73485e-10 3 -2.824130254749566e-01 -2.824130254768746e-01 1.91802e-12 3.82298e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 8.161763023747928e-02 8.161763023470803e-02 2.77126e-12 8.20939e-10 * 2 -3.258727421788209e-01 -3.258727421862432e-01 7.42234e-12 4.78078e-11 3 -4.152718294910047e-01 -4.152718294911412e-01 1.36446e-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.