!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 Supported species : Ag Al Au Cu Ni Pd Pt 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 = Ag | a0 = 4.063553810119629 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 4.436561419969516e-01 4.436561419966580e-01 2.93543e-13 4.67777e-11 2 -3.572320934088707e-01 -3.572320934039332e-01 4.93744e-12 3.01744e-11 3 -2.119790696532197e-01 -2.119790696490594e-01 4.16031e-12 4.94380e-11 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -3.911184001930992e-01 -3.911184001905000e-01 2.59914e-12 1.93511e-11 2 2.564142969272206e-01 2.564142969259920e-01 1.22863e-12 6.46712e-11 3 5.057401498789711e-01 5.057401498793733e-01 4.02234e-13 1.63246e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 9.153502601300755e-01 9.153502601372789e-01 7.20346e-12 6.13267e-11 2 2.615501240890064e-01 2.615501240964729e-01 7.46647e-12 1.13987e-10 3 -1.073190330399830e+00 -1.073190330401229e+00 1.39888e-12 1.34108e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 4.565128846244507e-01 4.565128846224322e-01 2.01844e-12 8.20455e-11 2 7.987634469062532e-02 7.987634468205036e-02 8.57496e-12 7.55900e-11 3 1.112119610421780e+00 1.112119610421364e+00 4.16334e-13 3.54219e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 3.181787256292510e-01 3.181787256253426e-01 3.90843e-12 1.00921e-10 2 1.950196421013439e-01 1.950196420966742e-01 4.66976e-12 3.79675e-11 3 2.746459120574636e-01 2.746459120582959e-01 8.32334e-13 1.48676e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.801939340619797e-01 -6.801939340607364e-01 1.24334e-12 2.86020e-11 2 1.573411012551149e-01 1.573411012598201e-01 4.70521e-12 1.63621e-10 3 5.881972807517266e-01 5.881972807541861e-01 2.45948e-12 5.08183e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.698089417219521e-01 5.698089417000799e-01 2.18722e-11 9.31175e-11 2 -2.412185142297280e+00 -2.412185142298874e+00 1.59384e-12 7.10290e-11 3 -2.977362094080908e+00 -2.977362094078689e+00 2.21867e-12 8.57687e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.500968310644261e+00 -1.500968310652944e+00 8.68261e-12 1.19082e-10 2 -1.172232152513908e+00 -1.172232152510678e+00 3.22986e-12 1.81386e-11 3 -6.817547845164345e-01 -6.817547845218795e-01 5.44509e-12 2.10140e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -2.669482208545151e-01 -2.669482208543940e-01 1.21070e-13 1.11194e-10 2 -2.335265257768080e+00 -2.335265257768850e+00 7.69163e-13 3.53042e-11 3 -3.281155298917754e+00 -3.281155298932068e+00 1.43143e-11 3.42963e-10 * ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.532460705363760e-01 -6.532460705374735e-01 1.09757e-12 5.17650e-11 2 6.496903743355603e-01 6.496903743366613e-01 1.10101e-12 3.37774e-11 3 -1.224542311789763e+00 -1.224542311780008e+00 9.75486e-12 1.18250e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -3.491070632175531e-01 -3.491070632299835e-01 1.24304e-11 7.85278e-11 2 -1.222349505000009e+00 -1.222349504999616e+00 3.93019e-13 1.98916e-11 3 1.433635432197239e+00 1.433635432185479e+00 1.17604e-11 5.88616e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.680271093071110e-01 -1.680271093113381e-01 4.22706e-12 2.94640e-11 2 2.765228504868064e+00 2.765228504868767e+00 7.02993e-13 2.55973e-11 3 2.685085328065810e+00 2.685085328069083e+00 3.27294e-12 4.93703e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -1.129338913072617e+00 -1.129338913062960e+00 9.65716e-12 7.31726e-11 2 -1.640643681665207e+00 -1.640643681633559e+00 3.16485e-11 4.33718e-11 3 -3.292625998324891e+00 -3.292625998319072e+00 5.81979e-12 9.23173e-12 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.924771787636233e-01 2.924771787651976e-01 1.57435e-12 9.77319e-11 2 7.249630698520738e-01 7.249630698549970e-01 2.92322e-12 2.88530e-11 3 -2.581060465764431e-01 -2.581060465776300e-01 1.18694e-12 4.11854e-12 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.913611787910665e+00 2.913611787912754e+00 2.08944e-12 2.32747e-11 2 -4.131377932762529e-01 -4.131377932834263e-01 7.17337e-12 5.04090e-11 3 1.449697749296090e+00 1.449697749304052e+00 7.96208e-12 1.78528e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 9.643887318348319e-01 9.643887318371501e-01 2.31826e-12 1.19654e-11 2 2.025972552941248e+00 2.025972552933653e+00 7.59481e-12 6.29372e-11 3 1.331595262414093e+00 1.331595262415622e+00 1.52922e-12 9.93361e-12 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -9.986046721919568e-01 -9.986046722022540e-01 1.02972e-11 5.60051e-11 2 8.813192196705430e-02 8.813192197044036e-02 3.38606e-12 4.03861e-11 3 8.815179367892255e-01 8.815179367862668e-01 2.95874e-12 1.03272e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 3.410286471158935e-01 3.410286471184398e-01 2.54624e-12 5.57804e-12 2 9.833758572429186e-01 9.833758572372837e-01 5.63494e-12 6.87603e-11 3 1.327423981252562e-01 1.327423981253662e-01 1.09995e-13 1.89759e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -9.704484937368645e-01 -9.704484937322705e-01 4.59399e-12 1.86900e-11 2 -4.828664130225194e-01 -4.828664130227359e-01 2.16549e-13 1.55875e-11 3 -1.566546857482139e-01 -1.566546857487159e-01 5.02015e-13 1.05564e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 8.220836031193562e-01 8.220836031184383e-01 9.17932e-13 3.87338e-11 2 -3.658964500928136e-02 -3.658964501480009e-02 5.51873e-12 1.92185e-11 3 -7.715870693026148e-01 -7.715870693056799e-01 3.06510e-12 8.67351e-12 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -9.269116352939307e-01 -9.269116352900144e-01 3.91631e-12 1.40398e-11 2 -1.948214975808704e-01 -1.948214975676346e-01 1.32358e-11 1.47332e-11 3 7.037360577331412e-01 7.037360577311647e-01 1.97653e-12 1.97535e-11 ----------------------------------------------------------------------------------------------------- 22 Ag 1 7.328441798505142e-01 7.328441798578036e-01 7.28939e-12 1.06795e-11 2 2.437006774581908e+00 2.437006774581099e+00 8.09575e-13 3.36984e-11 3 2.621809833059020e+00 2.621809833064096e+00 5.07594e-12 2.62115e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -5.718785408384348e-01 -5.718785408311193e-01 7.31548e-12 3.58157e-11 2 4.206602165073609e-01 4.206602165043961e-01 2.96485e-12 1.73024e-11 3 -4.821264418132774e-01 -4.821264418132966e-01 1.92069e-14 1.03638e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 8.812133969551268e-01 8.812133969558167e-01 6.89893e-13 3.14941e-11 2 9.871792390247369e-01 9.871792390292914e-01 4.55447e-12 4.22128e-11 3 -1.867715212688440e-01 -1.867715212687667e-01 7.72715e-14 6.71121e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -1.663921706365316e-01 -1.663921706333245e-01 3.20716e-12 8.44522e-11 2 -5.242602789909587e-01 -5.242602789970188e-01 6.06004e-12 4.26900e-11 3 8.388589851806648e-02 8.388589851588762e-02 2.17885e-12 3.64529e-11 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -7.931418152282211e-01 -7.931418152298808e-01 1.65967e-12 9.33972e-11 2 7.410117058921510e-01 7.410117058921626e-01 1.15463e-14 7.31892e-11 3 -6.842613728024891e-01 -6.842613727972201e-01 5.26901e-12 2.81755e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.046507704252911e+00 1.046507704257181e+00 4.26970e-12 6.10598e-11 2 -2.816250797792867e+00 -2.816250797794859e+00 1.99174e-12 1.64511e-10 3 2.166175264943192e-01 2.166175264955783e-01 1.25916e-12 8.67889e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.345395494457446e+00 -1.345395494456362e+00 1.08380e-12 1.16118e-11 2 1.317475636791516e+00 1.317475636791051e+00 4.65405e-13 2.03397e-11 3 -1.807325654335952e-01 -1.807325654303673e-01 3.22789e-12 2.33231e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -3.987490208486467e-01 -3.987490208304037e-01 1.82430e-11 6.06526e-11 2 -6.807764112604934e-01 -6.807764112726703e-01 1.21769e-11 2.76050e-11 3 1.137038078811078e+00 1.137038078830847e+00 1.97691e-11 3.41490e-10 * ----------------------------------------------------------------------------------------------------- 30 Ag 1 -2.621077343110247e-01 -2.621077343413127e-01 3.02880e-11 5.46701e-11 2 1.719089037807975e-01 1.719089037880086e-01 7.21112e-12 8.38013e-11 3 7.686870275570995e-02 7.686870276437500e-02 8.66505e-12 3.84767e-10 * ----------------------------------------------------------------------------------------------------- 31 Ag 1 9.972529428742193e-02 9.972529428197732e-02 5.44460e-12 3.07906e-11 2 -5.910765493561190e-01 -5.910765493554790e-01 6.39933e-13 5.50782e-11 3 -9.308799709569299e-02 -9.308799709792827e-02 2.23528e-12 2.33883e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 7.751901212375443e-01 7.751901212423218e-01 4.77751e-12 2.65324e-11 2 6.168809520940153e-01 6.168809520834445e-01 1.05708e-11 6.91703e-11 3 3.210044303549823e-01 3.210044303527965e-01 2.18581e-12 2.78571e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.50828e-10 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 = Al | a0 = 3.9946165084838867 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 3.070475713169196e-01 3.070475713177476e-01 8.27949e-13 1.02107e-11 2 3.239779558544094e-01 3.239779558519154e-01 2.49395e-12 2.59848e-11 3 3.540145065304687e-01 3.540145065318656e-01 1.39688e-12 1.67097e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.845150857159673e-01 -5.845150857151861e-01 7.81264e-13 7.10176e-12 2 6.768837664939619e-01 6.768837664933549e-01 6.06959e-13 3.57130e-11 3 3.457189150699642e-01 3.457189150758085e-01 5.84433e-12 1.70724e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -6.268668065206859e-01 -6.268668065167430e-01 3.94296e-12 2.89265e-11 2 2.719734279274341e-01 2.719734279243538e-01 3.08031e-12 1.61086e-11 3 -3.657080868879385e-01 -3.657080868924779e-01 4.53942e-12 1.52814e-10 * ----------------------------------------------------------------------------------------------------- 4 Al 1 3.178425803963326e-01 3.178425804030589e-01 6.72634e-12 2.49678e-11 2 -3.306827955211839e-01 -3.306827955193893e-01 1.79456e-12 1.24522e-11 3 2.654639600248243e-01 2.654639600246322e-01 1.92124e-13 1.16833e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.199667395519958e-01 6.199667395524378e-01 4.41980e-13 4.07717e-10 * 2 -7.859222295079900e-01 -7.859222295063546e-01 1.63536e-12 1.37632e-11 3 -1.656516367834935e-01 -1.656516367747189e-01 8.77459e-12 1.94339e-10 * ----------------------------------------------------------------------------------------------------- 6 Al 1 1.485216601985088e-01 1.485216601969740e-01 1.53486e-12 2.29000e-11 2 1.232407612868812e-01 1.232407612865416e-01 3.39631e-13 2.68276e-11 3 1.499762928519990e-01 1.499762928529206e-01 9.21624e-13 3.56589e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.541019841089607e-01 2.541019841189226e-01 9.96192e-12 1.65489e-11 2 -4.016162577542730e-01 -4.016162577612720e-01 6.99896e-12 1.81213e-11 3 -2.331453623976730e-02 -2.331453624425903e-02 4.49173e-12 2.13237e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.859352185373083e-01 -7.859352185359135e-01 1.39477e-12 4.62127e-11 2 9.594341012397545e-01 9.594341012416784e-01 1.92391e-12 2.40626e-11 3 -2.014048992203182e-01 -2.014048992252380e-01 4.91984e-12 4.24238e-10 * ----------------------------------------------------------------------------------------------------- 9 Al 1 1.837686681043529e-02 1.837686680242474e-02 8.01055e-12 2.10771e-12 2 2.190265738576558e-01 2.190265738566253e-01 1.03048e-12 5.02374e-11 3 4.277912773323825e-02 4.277912773159256e-02 1.64569e-12 4.60437e-11 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.220549746810863e-01 1.220549746771428e-01 3.94350e-12 1.07909e-11 2 -9.804753615378603e-02 -9.804753615498843e-02 1.20240e-12 6.32766e-11 3 3.857880893609909e-02 3.857880893447690e-02 1.62219e-12 2.30265e-10 * ----------------------------------------------------------------------------------------------------- 11 Al 1 -8.198399030775598e-01 -8.198399030759637e-01 1.59617e-12 5.33684e-12 2 -4.432955748798290e-01 -4.432955748778125e-01 2.01650e-12 3.83078e-11 3 -7.619395768926276e-01 -7.619395768947568e-01 2.12919e-12 2.42976e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.944429757232288e-01 2.944429757228098e-01 4.18998e-13 5.12379e-11 2 -3.535261727385366e-01 -3.535261727381635e-01 3.73090e-13 2.30790e-11 3 2.097130935855395e-01 2.097130935884756e-01 2.93610e-12 5.91256e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.450268085407188e+00 -1.450268085408703e+00 1.51501e-12 1.55969e-11 2 -5.942753033768019e-01 -5.942753033806875e-01 3.88556e-12 1.20025e-11 3 -8.246155618062047e-01 -8.246155618072217e-01 1.01708e-12 3.71136e-12 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.327649201250826e-01 1.327649201253124e-01 2.29761e-13 9.15071e-12 2 4.558000619512754e-01 4.558000619508727e-01 4.02678e-13 3.54631e-11 3 -3.377084990327280e-01 -3.377084990360014e-01 3.27338e-12 8.21615e-12 ----------------------------------------------------------------------------------------------------- 15 Al 1 8.757286251735915e-01 8.757286251692309e-01 4.36062e-12 2.72479e-11 2 -4.618447181266900e-01 -4.618447181259176e-01 7.72382e-13 4.52966e-11 3 1.388152909918895e+00 1.388152909919185e+00 2.89990e-13 4.37814e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.774099016740659e-01 4.774099016750289e-01 9.63063e-13 7.57361e-12 2 8.730539655786321e-01 8.730539655750010e-01 3.63110e-12 2.46368e-10 * 3 -3.460873604691944e-01 -3.460873604684577e-01 7.36633e-13 2.43280e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.772310021220143e-01 1.772310021311403e-01 9.12606e-12 2.45209e-11 2 3.812213555549779e-01 3.812213555515326e-01 3.44536e-12 2.11001e-11 3 -2.089078066656427e-01 -2.089078066562292e-01 9.41347e-12 6.58885e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 -3.827929573537530e-01 -3.827929573576621e-01 3.90910e-12 1.26564e-11 2 -5.943742424626426e-01 -5.943742424618030e-01 8.39551e-13 2.32356e-11 3 4.983664499896807e-01 4.983664499892537e-01 4.27047e-13 1.98987e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 -9.903554110829740e-01 -9.903554110746726e-01 8.30136e-12 2.28959e-11 2 -6.532109966684129e-01 -6.532109966729640e-01 4.55114e-12 1.90026e-11 3 2.375190219160829e-01 2.375190219094659e-01 6.61707e-12 7.41182e-12 ----------------------------------------------------------------------------------------------------- 20 Al 1 3.216257443815578e-01 3.216257443812492e-01 3.08642e-13 5.70821e-13 2 5.220249869065920e-02 5.220249869642916e-02 5.76996e-12 2.53191e-11 3 -3.668550567409347e-01 -3.668550567438709e-01 2.93621e-12 1.86773e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 7.822592966545360e-01 7.822592966486467e-01 5.88929e-12 4.25863e-11 2 -6.854367091332379e-02 -6.854367091182788e-02 1.49591e-12 1.87955e-11 3 2.017318990727685e-01 2.017318990699183e-01 2.85019e-12 1.18850e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 2.097691825923196e-01 2.097691825951442e-01 2.82466e-12 7.98479e-11 2 -3.811360908424662e-01 -3.811360908227336e-01 1.97327e-11 5.07983e-12 3 5.049975916629836e-02 5.049975916032407e-02 5.97428e-12 4.42895e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.149451520175126e-01 -5.149451520245754e-01 7.06279e-12 1.14589e-11 2 4.139870626777247e-01 4.139870626798398e-01 2.11514e-12 2.57037e-11 3 -4.001777652980633e-01 -4.001777652996213e-01 1.55803e-12 1.51966e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 8.517478463184307e-01 8.517478463208108e-01 2.38010e-12 2.79856e-11 2 7.697930760508856e-01 7.697930760561225e-01 5.23681e-12 8.75888e-12 3 -1.294619395949051e-01 -1.294619395970103e-01 2.10523e-12 6.19785e-11 ----------------------------------------------------------------------------------------------------- 25 Al 1 3.314761252954999e-01 3.314761252940521e-01 1.44779e-12 4.82306e-11 2 -1.258948581084170e-02 -1.258948581468657e-02 3.84487e-12 4.26248e-11 3 -5.896707779354921e-02 -5.896707779383779e-02 2.88575e-13 1.46350e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.547132938614813e+00 -1.547132938613889e+00 9.23928e-13 7.86387e-11 2 4.496189648466232e-01 4.496189648470366e-01 4.13392e-13 8.46302e-11 3 -4.026344728670509e-01 -4.026344728695653e-01 2.51438e-12 2.91684e-10 * ----------------------------------------------------------------------------------------------------- 27 Al 1 -2.308932587798991e-01 -2.308932587770023e-01 2.89682e-12 1.35630e-11 2 -1.464768506443621e-03 -1.464768508033916e-03 1.59029e-12 8.82266e-12 3 -2.215646511096288e-01 -2.215646511098325e-01 2.03754e-13 2.05227e-10 * ----------------------------------------------------------------------------------------------------- 28 Al 1 3.979851875547510e-01 3.979851875528132e-01 1.93778e-12 1.15288e-11 2 -3.010643492994360e-01 -3.010643492973433e-01 2.09266e-12 2.49584e-12 3 -2.675561473957129e-01 -2.675561473963559e-01 6.43041e-13 3.69998e-12 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.047654164176831e-01 -5.047654164196446e-01 1.96143e-12 1.42895e-11 2 -1.496407296814692e+00 -1.496407296802271e+00 1.24210e-11 3.12710e-11 3 -6.475329336320829e-01 -6.475329336342236e-01 2.14073e-12 6.31413e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.172676564875240e+00 1.172676564874727e+00 5.12257e-13 9.45222e-12 2 7.279256634960810e-01 7.279256634956663e-01 4.14668e-13 2.31881e-11 3 -8.327072330855347e-01 -8.327072330856452e-01 1.10467e-13 1.12611e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.842024891250214e-01 5.842024891238750e-01 1.14642e-12 8.39151e-12 2 -2.356718134569949e-02 -2.356718134241465e-02 3.28484e-12 9.00330e-12 3 1.179300195512421e+00 1.179300195498482e+00 1.39391e-11 2.98992e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 4.107799484576626e-02 4.107799484684067e-02 1.07442e-12 8.69026e-12 2 3.034294352160923e-01 3.034294352147772e-01 1.31517e-12 2.32601e-11 3 1.600980301207097e+00 1.600980301210239e+00 3.14282e-12 4.62719e-12 ----------------------------------------------------------------------------------------------------- * 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 = 27, direction = 2: |F_model - F_numer| error = ----------------------- = 1.08570e-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 = Au | a0 = 4.056166648864746 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.354378730124852e+00 1.354378730125283e+00 4.30544e-13 1.50613e-11 2 1.335236333402730e+00 1.335236333406242e+00 3.51230e-12 2.84688e-11 3 1.176448602538774e+00 1.176448602535193e+00 3.58114e-12 8.27693e-12 ----------------------------------------------------------------------------------------------------- 2 Au 1 -4.894173973388465e-01 -4.894173973326216e-01 6.22491e-12 4.22983e-11 2 -7.314098365959304e-01 -7.314098366044207e-01 8.49032e-12 6.51387e-11 3 5.659674799665217e-01 5.659674799691029e-01 2.58116e-12 2.66618e-11 ----------------------------------------------------------------------------------------------------- 3 Au 1 -5.741829885787886e-01 -5.741829885799798e-01 1.19127e-12 9.91063e-12 2 6.606439415104853e-01 6.606439415254881e-01 1.50028e-11 2.68665e-11 3 -8.189921771427344e-01 -8.189921771295805e-01 1.31539e-11 3.85016e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 9.062584810406967e-01 9.062584810292900e-01 1.14068e-11 3.61134e-11 2 -1.795658135335165e-01 -1.795658135310530e-01 2.46356e-12 7.44020e-11 3 -5.880757632239335e-01 -5.880757631945528e-01 2.93807e-11 2.70477e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 -1.657478099900241e-01 -1.657478099830049e-01 7.01914e-12 1.19176e-10 2 1.322539284414629e+00 1.322539284413709e+00 9.19487e-13 2.08374e-10 3 1.336473535159698e+00 1.336473535153367e+00 6.33160e-12 2.12679e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.123075832857300e+00 -1.123075832852860e+00 4.43956e-12 2.03426e-11 2 -3.794595363807386e-01 -3.794595363890141e-01 8.27555e-12 3.84867e-11 3 8.633323469993383e-01 8.633323469905465e-01 8.79175e-12 6.71322e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 -7.327898633257922e-01 -7.327898633611390e-01 3.53468e-11 1.09833e-10 2 7.710438901222980e-01 7.710438901171606e-01 5.13745e-12 3.92545e-11 3 -4.173897247922412e-01 -4.173897247914565e-01 7.84761e-13 1.49527e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 5.527033585870013e-01 5.527033585900211e-01 3.01981e-12 3.54503e-11 2 -1.100653298534076e+00 -1.100653298538034e+00 3.95839e-12 7.41438e-11 3 -1.105892213185623e+00 -1.105892213189878e+00 4.25482e-12 3.97316e-11 ----------------------------------------------------------------------------------------------------- 9 Au 1 1.345122794362613e+00 1.345122794370632e+00 8.01825e-12 6.17140e-11 2 6.078717010317773e-01 6.078717010356010e-01 3.82361e-12 1.66942e-11 3 1.530819307131508e+00 1.530819307127919e+00 3.58846e-12 1.84439e-11 ----------------------------------------------------------------------------------------------------- 10 Au 1 -9.084033974669369e-01 -9.084033974641130e-01 2.82385e-12 1.75937e-12 2 -1.268885509799726e+00 -1.268885509800371e+00 6.44151e-13 4.63012e-11 3 1.341556798231435e+00 1.341556798225748e+00 5.68701e-12 1.62614e-11 ----------------------------------------------------------------------------------------------------- 11 Au 1 -1.776568624987639e+00 -1.776568624985190e+00 2.44982e-12 1.32703e-11 2 -2.305301003023193e+00 -2.305301003018959e+00 4.23395e-12 6.37943e-11 3 -3.020865261443314e+00 -3.020865261434802e+00 8.51186e-12 3.12128e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 1.211031258724079e+00 1.211031258729491e+00 5.41167e-12 2.56928e-11 2 -1.444693781499714e+00 -1.444693781498475e+00 1.23945e-12 1.26317e-11 3 -8.130633013176229e-01 -8.130633013162253e-01 1.39766e-12 1.61710e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 5.107194635853590e-01 5.107194635846968e-01 6.62248e-13 2.34131e-10 2 5.307541783463410e-01 5.307541783676885e-01 2.13475e-11 1.27103e-10 3 -1.039607253675849e+00 -1.039607253674272e+00 1.57674e-12 7.61613e-12 ----------------------------------------------------------------------------------------------------- 14 Au 1 -1.171118188745880e+00 -1.171118188751644e+00 5.76339e-12 1.75107e-10 2 -1.459446935991666e+00 -1.459446935989689e+00 1.97620e-12 6.87650e-12 3 1.461346091998465e+00 1.461346091986825e+00 1.16407e-11 2.17364e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 5.608499502131071e-01 5.608499502076862e-01 5.42089e-12 1.69689e-11 2 1.999339033217518e-01 1.999339033215835e-01 1.68310e-13 4.24719e-12 3 -9.731945398855372e-01 -9.731945398788617e-01 6.67544e-12 8.15259e-12 ----------------------------------------------------------------------------------------------------- 16 Au 1 1.368063185263937e+00 1.368063185254860e+00 9.07674e-12 2.92910e-11 2 1.778085221993256e+00 1.778085221994961e+00 1.70486e-12 4.15183e-11 3 -8.990021918241129e-01 -8.990021918231152e-01 9.97646e-13 1.39074e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 6.150483984736814e-01 6.150483984725529e-01 1.12854e-12 3.27508e-11 2 1.207881346727393e+00 1.207881346727985e+00 5.91527e-13 6.48290e-11 3 1.611874161160615e-01 1.611874161111522e-01 4.90932e-12 8.55599e-12 ----------------------------------------------------------------------------------------------------- 18 Au 1 -3.121247985601647e+00 -3.121247985597227e+00 4.42002e-12 2.15215e-11 2 1.511326600426283e+00 1.511326600430692e+00 4.40914e-12 2.86904e-11 3 -3.929456981488141e-01 -3.929456981455644e-01 3.24968e-12 2.46500e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 -1.277227055025494e+00 -1.277227055034367e+00 8.87357e-12 1.07746e-10 2 -6.254277671047486e-01 -6.254277671013929e-01 3.35565e-12 1.67851e-11 3 5.883059197125109e-02 5.883059197221802e-02 9.66928e-13 3.89441e-10 * ----------------------------------------------------------------------------------------------------- 20 Au 1 9.366001801416944e-01 9.366001801439240e-01 2.22955e-12 1.70239e-11 2 -2.373499624704609e-01 -2.373499624581916e-01 1.22693e-11 5.83780e-11 3 -1.306197969900385e+00 -1.306197969900832e+00 4.47198e-13 1.89264e-11 ----------------------------------------------------------------------------------------------------- 21 Au 1 2.324351354710350e+00 2.324351354714642e+00 4.29212e-12 4.80949e-11 2 -2.105446566201735e+00 -2.105446566203263e+00 1.52767e-12 2.04223e-11 3 5.592729462247209e-01 5.592729462191458e-01 5.57510e-12 5.19129e-12 ----------------------------------------------------------------------------------------------------- 22 Au 1 -4.687678892328612e-01 -4.687678892362535e-01 3.39223e-12 9.11693e-11 2 -5.155029427826228e-01 -5.155029427875043e-01 4.88154e-12 9.96795e-11 3 1.077439154403680e+00 1.077439154404260e+00 5.80203e-13 2.25755e-11 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.038689212232205e+00 -1.038689212235183e+00 2.97784e-12 2.77061e-11 2 1.594346593150887e+00 1.594346593149052e+00 1.83520e-12 2.41491e-11 3 -1.472417725410057e+00 -1.472417725405500e+00 4.55613e-12 1.94784e-11 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.984147426945801e+00 1.984147426948685e+00 2.88392e-12 2.76217e-11 2 9.063659532173894e-01 9.063659532147912e-01 2.59825e-12 3.01122e-11 3 6.174555443075224e-01 6.174555443077757e-01 2.53353e-13 7.72394e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 4.306528221856661e-01 4.306528221763841e-01 9.28202e-12 2.44460e-11 2 4.598855652018124e-02 4.598855653022447e-02 1.00432e-11 3.57480e-09 * 3 4.068043199182174e-01 4.068043199152496e-01 2.96779e-12 1.90319e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 -8.879892348330642e-01 -8.879892348523165e-01 1.92523e-11 3.87551e-10 * 2 1.951533441010573e+00 1.951533441009407e+00 1.16640e-12 2.38705e-11 3 2.927622218630452e+00 2.927622218641869e+00 1.14166e-11 5.74447e-10 * ----------------------------------------------------------------------------------------------------- 27 Au 1 -8.287155529292209e-01 -8.287155529314484e-01 2.22744e-12 1.27054e-10 2 9.299511406658234e-01 9.299511406643112e-01 1.51223e-12 1.78024e-11 3 -6.509767321249864e-01 -6.509767321285015e-01 3.51508e-12 5.77245e-11 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.683169362931760e+00 1.683169362931178e+00 5.81535e-13 9.90696e-12 2 -1.584229969884599e+00 -1.584229969878019e+00 6.58007e-12 4.11187e-11 3 -8.809637862206772e-01 -8.809637862208033e-01 1.26121e-13 2.11771e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 7.339589858103626e-01 7.339589858154021e-01 5.03952e-12 1.23658e-10 2 6.173007694162606e-01 6.173007694014300e-01 1.48306e-11 2.79837e-11 3 2.261818102977863e+00 2.261818102983295e+00 5.43121e-12 4.65836e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.016959259916861e+00 -1.016959259908995e+00 7.86549e-12 2.46330e-11 2 -1.227224471512355e+00 -1.227224471503636e+00 8.71925e-12 2.22742e-11 3 6.059881185184557e-01 6.059881185182198e-01 2.35922e-13 4.07153e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 -1.371472027939631e+00 -1.371472027937915e+00 1.71552e-12 1.79905e-11 2 4.572937301296001e-01 4.572937301279222e-01 1.67788e-12 2.51976e-11 3 -1.725445874533036e+00 -1.725445874533548e+00 5.12035e-13 8.62370e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 4.353165679012321e-01 4.353165679083491e-01 7.11692e-12 4.86117e-11 2 -1.263499190092577e+00 -1.263499190099257e+00 6.68021e-12 5.55613e-11 3 -8.473323622650391e-01 -8.473323622612949e-01 3.74412e-12 2.08500e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 5.16930e-11 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 = Cu | a0 = 3.5898361206054688 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 9.391529489794379e-01 9.391529489790504e-01 3.87468e-13 2.68767e-11 2 8.968123440006618e-01 8.968123439927315e-01 7.93032e-12 1.02805e-10 3 1.150361140886759e+00 1.150361140888675e+00 1.91624e-12 9.47704e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.632289646322717e+00 -1.632289646324407e+00 1.69020e-12 4.19121e-10 * 2 -1.979496974626930e+00 -1.979496974627914e+00 9.84324e-13 5.93514e-11 3 -8.619979815501333e-01 -8.619979816858815e-01 1.35748e-10 3.86873e-10 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 -1.553757819404333e+00 -1.553757819405191e+00 8.57758e-13 3.36984e-11 2 -2.256899255377724e-01 -2.256899255357471e-01 2.02524e-12 4.55839e-11 3 2.909877036852588e-01 2.909877036836894e-01 1.56947e-12 3.49391e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.215287975805096e-01 6.215287975810798e-01 5.70211e-13 1.52957e-11 2 -5.133900327026416e-01 -5.133900327014438e-01 1.19782e-12 2.89480e-12 3 -5.906299737456296e-01 -5.906299737380549e-01 7.57472e-12 1.45666e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.292582501399453e-01 3.292582500963052e-01 4.36400e-11 1.27377e-10 2 3.072404176169498e-01 3.072404176070491e-01 9.90075e-12 1.09615e-10 3 1.607784792348522e-01 1.607784792413084e-01 6.45625e-12 1.99736e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -4.227835182668797e-01 -4.227835182679942e-01 1.11455e-12 1.56358e-11 2 1.467222823113844e-01 1.467222823044997e-01 6.88474e-12 9.19573e-12 3 8.279548975035707e-01 8.279548975027028e-01 8.67861e-13 1.75159e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.871893168181624e-01 -1.871893168251702e-01 7.00781e-12 1.12453e-10 2 7.966776090841274e-01 7.966776090845795e-01 4.52083e-13 6.42364e-11 3 -6.052523614567646e-01 -6.052523614522273e-01 4.53737e-12 3.35209e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 3.289818246914435e+00 3.289818246915619e+00 1.18394e-12 3.76139e-11 2 8.742691512988284e-01 8.742691513065614e-01 7.73293e-12 2.48402e-11 3 -1.211903134413056e+00 -1.211903134415424e+00 2.36811e-12 3.03593e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.867643359384263e+00 -1.867643359382805e+00 1.45817e-12 8.92082e-11 2 -1.410108506727336e+00 -1.410108506726815e+00 5.21361e-13 8.32319e-11 3 2.833879898136033e-01 2.833879898058478e-01 7.75546e-12 4.12948e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 1.761359470496408e+00 1.761359470489040e+00 7.36833e-12 1.35025e-12 2 1.169769711928271e+00 1.169769711932092e+00 3.82161e-12 2.40103e-11 3 6.219583359784885e-01 6.219583359788745e-01 3.86025e-13 5.47948e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 1.604696047125472e+00 1.604696047123132e+00 2.33968e-12 5.22353e-11 2 1.329731535502243e+00 1.329731535497127e+00 5.11591e-12 5.10409e-11 3 -1.752650785204472e+00 -1.752650785203850e+00 6.21725e-13 1.36275e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 1.727715870560150e-01 1.727715870564260e-01 4.10977e-13 5.87155e-12 2 1.757211786341125e+00 1.757211786356145e+00 1.50209e-11 1.16693e-10 3 -2.013181427025963e+00 -2.013181427008893e+00 1.70695e-11 1.45959e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.367767079039328e+00 1.367767079033181e+00 6.14753e-12 1.20834e-11 2 1.285685916727824e+00 1.285685916730000e+00 2.17626e-12 3.02076e-11 3 3.215469265440014e-01 3.215469265494181e-01 5.41672e-12 8.61244e-12 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -5.563946865736203e-01 -5.563946865698876e-01 3.73279e-12 2.75612e-11 2 -6.549608947999787e-01 -6.549608948019769e-01 1.99829e-12 2.26157e-11 3 6.791614584802322e-01 6.791614584818695e-01 1.63725e-12 1.52768e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -2.659230041666819e-01 -2.659230041613385e-01 5.34334e-12 2.00514e-11 2 -1.287201788320284e+00 -1.287201788320095e+00 1.89626e-13 2.96652e-12 3 -1.185525375913544e+00 -1.185525375909330e+00 4.21396e-12 1.40676e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -7.669189089368217e-01 -7.669189089419172e-01 5.09548e-12 1.59125e-11 2 1.596617466454793e-01 1.596617466414052e-01 4.07416e-12 1.79740e-11 3 -1.250780836839658e+00 -1.250780836838420e+00 1.23723e-12 2.64126e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.154459664029788e-01 -4.154459664037395e-01 7.60725e-13 6.58532e-11 2 4.343326805173121e-01 4.343326805296344e-01 1.23223e-11 5.90383e-11 3 -1.051784671963050e+00 -1.051784671965168e+00 2.11742e-12 4.44413e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.142481062575480e+00 -2.142481062577307e+00 1.82609e-12 4.36482e-11 2 -4.846974847493959e-01 -4.846974847555374e-01 6.14148e-12 1.03284e-11 3 1.522944943952900e+00 1.522944943955764e+00 2.86393e-12 2.41069e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.808125129831188e-01 4.808125129616763e-01 2.14425e-11 4.67234e-11 2 -4.802761730554647e-01 -4.802761730580120e-01 2.54730e-12 8.29064e-11 3 9.341346119177962e-01 9.341346119323235e-01 1.45273e-11 6.69448e-10 * ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.396493169116276e-01 -3.396493170026043e-01 9.09767e-11 4.95459e-10 * 2 -4.656331736597030e-01 -4.656331736596779e-01 2.50355e-14 6.93046e-11 3 -6.798669780044129e-01 -6.798669780670554e-01 6.26426e-11 6.86669e-10 * ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.021879319481038e-01 -5.021879319524370e-01 4.33320e-12 1.03642e-11 2 -7.219422795931008e-01 -7.219422795919068e-01 1.19393e-12 9.06495e-11 3 1.398517140930015e-01 1.398517140927611e-01 2.40363e-13 1.73898e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -5.511591806700423e-01 -5.511591806720429e-01 2.00062e-12 3.42797e-11 2 -1.527447947659830e-01 -1.527447947666580e-01 6.75016e-13 3.26806e-11 3 2.086050582496670e-01 2.086050582498480e-01 1.81022e-13 2.28837e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.443978340325873e-01 -4.443978340338802e-01 1.29291e-12 3.01859e-11 2 5.281543245880930e-01 5.281543245805225e-01 7.57050e-12 7.88236e-12 3 -5.319882904151362e-01 -5.319882904150462e-01 8.99281e-14 2.66361e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.312812747008256e+00 1.312812747007083e+00 1.17306e-12 6.55507e-11 2 9.187244469471894e-01 9.187244469466882e-01 5.01155e-13 2.35771e-11 3 8.298164951921173e-01 8.298164951839285e-01 8.18878e-12 4.81918e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.639192933111131e+00 -1.639192933116563e+00 5.43254e-12 8.86184e-11 2 -3.343229936807036e+00 -3.343229936808136e+00 1.10045e-12 2.45799e-11 3 2.766969322733254e+00 2.766969322732826e+00 4.27658e-13 2.39129e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 4.300727123237978e+00 4.300727123241409e+00 3.43103e-12 5.72449e-11 2 4.483701726729118e-01 4.483701726868043e-01 1.38925e-11 2.21755e-10 3 -3.354464207426382e+00 -3.354464207419297e+00 7.08544e-12 1.72244e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -4.909982981472750e-01 -4.909982981493843e-01 2.10926e-12 2.65469e-11 2 3.955152677119020e-01 3.955152677171517e-01 5.24969e-12 5.06676e-11 3 3.670510913803531e-01 3.670510913762232e-01 4.12992e-12 9.48557e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.612926276683175e+00 -3.612926276687114e+00 3.93952e-12 7.60920e-11 2 5.193152382307997e-01 5.193152382227324e-01 8.06732e-12 2.84793e-11 3 3.937919894210840e+00 3.937919894211509e+00 6.69242e-13 2.87002e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.216718960341054e+00 1.216718960341753e+00 6.98774e-13 5.52505e-11 2 -1.312559037650415e+00 -1.312559037649631e+00 7.83595e-13 3.86913e-12 3 -8.215883696764581e-01 -8.215883696788289e-01 2.37077e-12 4.13158e-12 ----------------------------------------------------------------------------------------------------- 30 Cu 1 3.465228000420073e-01 3.465228000468855e-01 4.87821e-12 2.66899e-11 2 7.876321694480579e-01 7.876321694464470e-01 1.61093e-12 2.18100e-10 3 1.582719991400531e+00 1.582719991400006e+00 5.24247e-13 3.91576e-12 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.986617650154229e-01 -7.986617650158565e-01 4.33653e-13 2.90190e-11 2 -2.409465874020683e-02 -2.409465873170576e-02 8.50107e-12 2.47338e-10 * 3 -7.682850107162983e-01 -7.682850107129633e-01 3.33500e-12 4.01335e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.460542544273352e-01 4.460542544229243e-01 4.41092e-12 2.09352e-11 2 3.001988601630881e-01 3.001988601239469e-01 3.91412e-11 2.00582e-11 3 5.374934909373325e-02 5.374934908742642e-02 6.30682e-12 1.18365e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.32540e-10 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 = Ni | a0 = 3.4871444702148438 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 9.647685591722310e-01 9.647685591625754e-01 9.65561e-12 8.44393e-11 2 1.083402707595337e+00 1.083402707597640e+00 2.30260e-12 8.48739e-11 3 1.098846936421080e+00 1.098846936420107e+00 9.73222e-13 5.00808e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.971969219035902e-01 -5.971969219039868e-01 3.96572e-13 4.83303e-11 2 -3.363473987852164e+00 -3.363473987857945e+00 5.78027e-12 5.06599e-11 3 3.401353062923662e-01 3.401353063016708e-01 9.30461e-12 2.10291e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.692196114526815e+00 -1.692196114534747e+00 7.93166e-12 2.98999e-11 2 8.897886696550875e-01 8.897886696578456e-01 2.75813e-12 2.66761e-11 3 -1.287325293670410e+00 -1.287325293674093e+00 3.68328e-12 2.76015e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.138028938680382e+00 1.138028938686832e+00 6.44929e-12 2.60907e-10 2 -8.854407430826009e-01 -8.854407430860419e-01 3.44103e-12 6.10797e-11 3 8.486852120766567e-01 8.486852120657313e-01 1.09254e-11 8.24127e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.257911867464494e-01 -8.257911867469390e-01 4.89608e-13 4.94449e-11 2 -3.554829654390136e-01 -3.554829654557741e-01 1.67604e-11 6.13846e-11 3 5.991922238424148e-01 5.991922238488505e-01 6.43574e-12 1.74160e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 3.066637412757572e+00 3.066637412758243e+00 6.71463e-13 1.34335e-10 2 1.479300883048224e+00 1.479300883046784e+00 1.43996e-12 1.08318e-11 3 -4.194148971144045e+00 -4.194148971162045e+00 1.79998e-11 8.32712e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 2.417264704514105e+00 2.417264704507929e+00 6.17595e-12 2.86557e-11 2 -5.947778292375214e+00 -5.947778292352553e+00 2.26610e-11 3.78479e-11 3 -1.110483050753606e+00 -1.110483050753795e+00 1.89182e-13 5.99554e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -6.999598822066953e+00 -6.999598822062302e+00 4.65050e-12 1.51368e-10 2 3.058943727440992e+00 3.058943727426175e+00 1.48166e-11 4.56755e-11 3 1.448077106450651e+00 1.448077106451181e+00 5.29798e-13 9.75009e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -1.444120191413304e+00 -1.444120191388597e+00 2.47069e-11 2.57456e-11 2 8.197362863539223e-01 8.197362863586105e-01 4.68825e-12 2.30447e-11 3 -6.640903533541785e-01 -6.640903533638886e-01 9.71001e-12 4.85412e-12 ----------------------------------------------------------------------------------------------------- 10 Ni 1 3.530242657365637e+00 3.530242657372354e+00 6.71641e-12 3.18665e-11 2 1.515430921634582e+00 1.515430921629839e+00 4.74354e-12 4.01565e-11 3 -3.385410571475922e+00 -3.385410571477793e+00 1.87184e-12 1.88613e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -9.375272901377347e-01 -9.375272901359563e-01 1.77847e-12 1.62559e-11 2 -1.694789817876997e+00 -1.694789817896918e+00 1.99214e-11 8.85807e-11 3 3.504743421668570e+00 3.504743421663262e+00 5.30864e-12 4.04632e-10 * ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.520253427479719e+00 -2.520253427483102e+00 3.38218e-12 4.45763e-11 2 -6.406186747858763e-01 -6.406186747762768e-01 9.59954e-12 1.95978e-10 3 3.221173413775043e+00 3.221173413755158e+00 1.98845e-11 1.45901e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 2.218435241738273e+00 2.218435241732383e+00 5.88996e-12 2.03961e-11 2 2.565560119838204e+00 2.565560119822575e+00 1.56293e-11 3.39603e-10 * 3 -7.789598621716415e-01 -7.789598621621137e-01 9.52782e-12 2.74357e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.109231269744363e+00 -1.109231269745141e+00 7.78266e-13 1.77675e-10 2 -1.169626294562456e+00 -1.169626294563370e+00 9.14158e-13 2.96807e-12 3 1.270801016079126e+00 1.270801016079109e+00 1.75415e-14 3.00073e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 4.954631597873820e-01 4.954631597642685e-01 2.31135e-11 3.92129e-10 * 2 1.884671670903223e+00 1.884671670908487e+00 5.26423e-12 2.78115e-11 3 -1.587745049236441e+00 -1.587745049237296e+00 8.54650e-13 2.95377e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.235373148886355e+00 -1.235373148892136e+00 5.78138e-12 1.45908e-11 2 1.099233919247729e+00 1.099233919236427e+00 1.13018e-11 4.86209e-11 3 -2.320860625922260e+00 -2.320860625917917e+00 4.34319e-12 2.70766e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.732873631047740e-01 9.732873630963563e-01 8.41771e-12 3.38913e-11 2 1.125542103024249e+00 1.125542103017638e+00 6.61027e-12 6.20588e-11 3 -1.492356352070441e-01 -1.492356352071070e-01 6.28664e-14 2.38604e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -9.514059032614594e-01 -9.514059032671303e-01 5.67091e-12 6.41247e-11 2 -8.492666291411392e-01 -8.492666291423023e-01 1.16318e-12 5.18496e-12 3 -1.191732043501547e+00 -1.191732043514829e+00 1.32818e-11 2.70097e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.546349054957825e+00 1.546349054950626e+00 7.19891e-12 5.14007e-11 2 -1.278385234099735e+00 -1.278385234094201e+00 5.53446e-12 1.79892e-10 3 -6.232534759542256e-01 -6.232534759570495e-01 2.82385e-12 1.84299e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -7.674234382988045e-01 -7.674234383022001e-01 3.39551e-12 3.88467e-11 2 1.772769817411842e+00 1.772769817407213e+00 4.62830e-12 2.95384e-11 3 -6.825214443988910e-01 -6.825214444023041e-01 3.41316e-12 9.07833e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.338475112321407e+00 1.338475112323095e+00 1.68865e-12 3.84046e-11 2 -4.640861935998088e-01 -4.640861935919595e-01 7.84933e-12 1.34459e-10 3 2.924986923840696e+00 2.924986923841421e+00 7.25198e-13 2.40581e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.753786345732849e-01 2.753786345748115e-01 1.52656e-12 4.26686e-12 2 9.855660972747010e-01 9.855660972759503e-01 1.24933e-12 1.98241e-11 3 5.643482926838878e+00 5.643482926841058e+00 2.17959e-12 6.32712e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.188560296310817e+00 -1.188560296321459e+00 1.06428e-11 1.26026e-11 2 1.499842671708700e+00 1.499842671716378e+00 7.67852e-12 4.84800e-10 * 3 -1.287013777292269e+00 -1.287013777277393e+00 1.48757e-11 1.37790e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -6.861714514605063e-01 -6.861714514572089e-01 3.29736e-12 5.47791e-11 2 -1.278118217773318e+00 -1.278118217777058e+00 3.74034e-12 3.68983e-11 3 -9.839360323551284e-01 -9.839360323447568e-01 1.03716e-11 2.06219e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 8.180045922964156e-01 8.180045922990973e-01 2.68163e-12 2.40822e-11 2 -7.215258686658680e-01 -7.215258686727367e-01 6.86873e-12 1.12159e-10 3 -7.829926214627116e-01 -7.829926214712949e-01 8.58325e-12 1.23306e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.601446746510202e+00 -1.601446746515877e+00 5.67524e-12 2.86555e-11 2 2.225225034952922e+00 2.225225034981126e+00 2.82037e-11 5.28195e-11 3 -2.961814772695776e+00 -2.961814772703211e+00 7.43494e-12 1.79678e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -3.410012554662697e+00 -3.410012554642267e+00 2.04303e-11 3.58571e-11 2 -2.853154045922659e+00 -2.853154045912529e+00 1.01306e-11 6.06044e-11 3 3.731242607402923e+00 3.731242607403166e+00 2.43805e-13 6.44964e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 4.551022581025723e-01 4.551022581058106e-01 3.23835e-12 5.71387e-11 2 -8.885891140874137e-02 -8.885891140785267e-02 8.88706e-13 1.04965e-10 3 1.117944421865791e-03 1.117944408909257e-03 1.29565e-11 1.50383e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 3.036944275666792e+00 3.036944275677039e+00 1.02465e-11 1.21250e-11 2 -3.553892950501760e+00 -3.553892950492448e+00 9.31255e-12 5.93756e-11 3 -3.777945145675344e+00 -3.777945145658737e+00 1.66076e-11 8.50071e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 9.474859458938127e-01 9.474859459098366e-01 1.60238e-11 4.80693e-11 2 -3.205009429107211e-01 -3.205009429067834e-01 3.93763e-12 1.04923e-11 3 1.490720653400767e+00 1.490720653399761e+00 1.00631e-12 1.03944e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 5.722214642350302e-01 5.722214642296706e-01 5.35960e-12 3.51867e-11 2 7.320469081484619e-01 7.320469081647943e-01 1.63325e-11 2.30406e-10 3 -6.932337287110353e-01 -6.932337287148279e-01 3.79263e-12 6.62893e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 2.172219388242276e+00 2.172219388241358e+00 9.17932e-13 1.46569e-10 2 2.727938231759895e+00 2.727938231763138e+00 3.24318e-12 6.52547e-10 * 3 2.339496762471439e+00 2.339496762469149e+00 2.29017e-12 1.17194e-09 * ----------------------------------------------------------------------------------------------------- * 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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.15896e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.8787403106689453 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 4.853072895742658e-01 4.853072895943154e-01 2.00496e-11 3.90205e-12 2 5.513645668918511e-01 5.513645668705844e-01 2.12667e-11 6.10175e-07 * 3 5.239654162277982e-01 5.239654162286936e-01 8.95395e-13 4.22954e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 8.481324964531194e-02 8.481324966859681e-02 2.32849e-11 2.71268e-11 2 -8.832209318149761e-01 -8.832209318170715e-01 2.09543e-12 3.85897e-11 3 -3.429979218634378e+00 -3.429979218623227e+00 1.11515e-11 2.80580e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.796215113821818e+00 -1.796215113811280e+00 1.05378e-11 5.87419e-11 2 -2.005904710947652e+00 -2.005904710943790e+00 3.86180e-12 1.52833e-11 3 1.016440903180606e+00 1.016440903191448e+00 1.08413e-11 2.02915e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.082311735257318e+00 -1.082311735263584e+00 6.26610e-12 7.14293e-11 2 -4.712022986337637e-01 -4.712022986346877e-01 9.24039e-13 3.86485e-10 * 3 1.484661229127125e+00 1.484661229128331e+00 1.20615e-12 8.92841e-12 ----------------------------------------------------------------------------------------------------- 5 Pd 1 4.138333887264387e-02 4.138333887369729e-02 1.05343e-12 1.18452e-10 2 -1.463480703712073e+00 -1.463480703704014e+00 8.05911e-12 9.82117e-11 3 -1.231247054509272e+00 -1.231247054510988e+00 1.71618e-12 5.57947e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.513705594976863e-01 -1.513705595077771e-01 1.00908e-11 4.36760e-11 2 1.905756181398408e-01 1.905756181461130e-01 6.27223e-12 1.01035e-10 3 8.755949118208036e-01 8.755949118344797e-01 1.36761e-11 1.44454e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -1.156078842947940e+00 -1.156078842928215e+00 1.97256e-11 5.39309e-11 2 9.524950202284316e-01 9.524950202380760e-01 9.64440e-12 1.37088e-10 3 -5.908163240528457e-02 -5.908163242185913e-02 1.65746e-11 3.37631e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.542294844770366e+00 2.542294844770001e+00 3.65041e-13 1.28487e-10 2 1.852011937021526e+00 1.852011937022374e+00 8.47544e-13 2.40048e-11 3 2.618268091019158e+00 2.618268091013854e+00 5.30420e-12 4.60698e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 4.547813863776281e-02 4.547813863153869e-02 6.22412e-12 6.21994e-11 2 7.086957506537284e-02 7.086957507529570e-02 9.92287e-12 1.93524e-10 3 1.193172363947729e-02 1.193172363980881e-02 3.31525e-13 1.62602e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 8.295002808684651e-02 8.295002810324856e-02 1.64020e-11 1.81024e-10 2 7.360240883086918e-01 7.360240882959537e-01 1.27381e-11 1.10949e-10 3 -9.186006208559737e-02 -9.186006212078805e-02 3.51907e-11 5.21840e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 -5.799018153486007e-01 -5.799018153618744e-01 1.32736e-11 1.11651e-10 2 1.494783703518553e+00 1.494783703534835e+00 1.62816e-11 7.09650e-11 3 2.365683187578456e+00 2.365683187583222e+00 4.76552e-12 1.16425e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.829370509984782e-01 6.829370510000627e-01 1.58451e-12 9.21581e-11 2 -7.033749377461868e-01 -7.033749377463447e-01 1.57985e-13 2.56420e-11 3 4.209981286562716e-01 4.209981286526218e-01 3.64975e-12 1.69970e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.051524088432071e+00 1.051524088427997e+00 4.07430e-12 1.08977e-10 2 4.799434629315584e-01 4.799434629098329e-01 2.17255e-11 2.05445e-11 3 -3.982986498788897e-01 -3.982986498955003e-01 1.66106e-11 9.93006e-12 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.250562756863749e+00 -1.250562756869128e+00 5.37903e-12 7.97979e-11 2 -1.522618697382141e+00 -1.522618697381302e+00 8.38885e-13 1.03229e-11 3 1.453157400813987e+00 1.453157400810994e+00 2.99294e-12 1.84242e-11 ----------------------------------------------------------------------------------------------------- 15 Pd 1 3.338040803927418e-01 3.338040803978030e-01 5.06117e-12 6.96284e-11 2 1.294580694180113e+00 1.294580694177535e+00 2.57860e-12 1.93625e-11 3 -6.808371861006891e-01 -6.808371861037227e-01 3.03357e-12 3.01307e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 7.502494858762891e-01 7.502494858824271e-01 6.13798e-12 8.97995e-11 2 -6.359162278252266e-01 -6.359162278312567e-01 6.03007e-12 9.83239e-11 3 -3.281199292770046e-01 -3.281199292694618e-01 7.54286e-12 1.01134e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.279953620805215e+00 1.279953620797178e+00 8.03690e-12 2.04030e-11 2 1.319316506822071e+00 1.319316506817203e+00 4.86877e-12 4.94560e-12 3 3.432468557732382e-01 3.432468557886733e-01 1.54351e-11 7.83387e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -2.587183929478581e+00 -2.587183929479766e+00 1.18483e-12 1.29995e-10 2 1.746228824996084e+00 1.746228824991102e+00 4.98290e-12 1.27156e-11 3 -6.126175247665663e+00 -6.126175247683181e+00 1.75175e-11 4.95346e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -1.102393069509466e+00 -1.102393069511366e+00 1.90026e-12 9.41369e-11 2 -4.352420930961457e+00 -4.352420930985139e+00 2.36824e-11 7.02345e-11 3 2.603377534981865e+00 2.603377534978868e+00 2.99671e-12 2.78750e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.131923864860093e-01 1.131923864926988e-01 6.68954e-12 5.64941e-11 2 5.459091712116461e-02 5.459091710308926e-02 1.80754e-11 7.46281e-11 3 -9.736271912459064e-01 -9.736271912429582e-01 2.94820e-12 4.41145e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 9.462369245015190e-01 9.462369244963601e-01 5.15887e-12 8.64040e-11 2 9.514620130630081e-01 9.514620130521519e-01 1.08562e-11 8.26995e-11 3 6.165426286137915e-01 6.165426286140765e-01 2.84994e-13 5.85325e-11 ----------------------------------------------------------------------------------------------------- 22 Pd 1 2.143570571295799e-01 2.143570571276996e-01 1.88036e-12 3.21798e-11 2 -4.146198978069838e+00 -4.146198978072038e+00 2.20002e-12 7.55129e-12 3 -3.109313511002786e+00 -3.109313511002036e+00 7.50511e-13 1.66285e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -1.292088318541254e+00 -1.292088318537426e+00 3.82760e-12 3.35119e-11 2 1.121184297570057e+00 1.121184297566670e+00 3.38729e-12 1.22289e-11 3 -1.702523799683528e+00 -1.702523799687603e+00 4.07541e-12 4.65121e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 3.421920892960554e+00 3.421920892958395e+00 2.15872e-12 3.42206e-11 2 -1.070174672906538e+00 -1.070174672886961e+00 1.95772e-11 2.92062e-11 3 2.588073557887058e+00 2.588073557887948e+00 8.89955e-13 2.89857e-12 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.646431199604343e-01 8.646431199604590e-01 2.46470e-14 5.00904e-11 2 2.553911853616773e-01 2.553911853614859e-01 1.91402e-13 4.96949e-11 3 2.523486576901441e-01 2.523486576735414e-01 1.66027e-11 7.78587e-11 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -3.856042898747689e-01 -3.856042898650904e-01 9.67848e-12 6.10095e-12 2 -1.040779598712471e+00 -1.040779598671218e+00 4.12532e-11 4.03400e-11 3 1.123232212432384e+00 1.123232212439731e+00 7.34657e-12 1.02027e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -1.608487015628242e+00 -1.608487015635979e+00 7.73714e-12 2.33449e-11 2 2.903428566328288e+00 2.903428566331171e+00 2.88347e-12 9.71250e-11 3 3.919307489176042e-01 3.919307489163072e-01 1.29696e-12 2.63439e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.637077153839932e+00 1.637077153843935e+00 4.00302e-12 1.24021e-10 2 -1.212304179648191e+00 -1.212304179655573e+00 7.38209e-12 1.04172e-10 3 -1.319861686112094e+00 -1.319861686149038e+00 3.69438e-11 1.57888e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 3.228794515559603e-01 3.228794515542728e-01 1.68748e-12 1.44753e-11 2 1.733403052447523e+00 1.733403052448543e+00 1.01985e-12 6.45022e-11 3 -5.949744137095774e-01 -5.949744136912442e-01 1.83332e-11 5.08072e-11 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.321873772556282e+00 -1.321873772560158e+00 3.87645e-12 2.79601e-11 2 -1.212741494978719e+00 -1.212741494978716e+00 3.10862e-15 5.34560e-10 * 3 -2.042374163568892e-01 -2.042374163685053e-01 1.16161e-11 2.62228e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -7.845130513162768e-02 -7.845130513306588e-02 1.43820e-12 4.68198e-11 2 4.359087505437899e+00 4.359087505425049e+00 1.28502e-11 3.55209e-11 3 3.142576117353809e+00 3.142576117363564e+00 9.75442e-12 5.74336e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -5.084796780686469e-01 -5.084796780676087e-01 1.03817e-12 7.41374e-12 2 -1.346403172094484e+00 -1.346403172084460e+00 1.00238e-11 4.60081e-11 3 -1.581892307046019e+00 -1.581892307047305e+00 1.28675e-12 7.57889e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 10, direction = 3: |F_model - F_numer| error = ----------------------- = 3.83090e-10 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 = Pt | a0 = 3.9218015670776367 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.257442100192615e+00 2.257442100185314e+00 7.30083e-12 7.49496e-10 2 2.181906293526751e+00 2.181906293535004e+00 8.25295e-12 7.30216e-12 3 1.957997619243509e+00 1.957997619232275e+00 1.12337e-11 3.04534e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -3.255549917279364e+00 -3.255549917295229e+00 1.58655e-11 1.23480e-10 2 -2.936384211513559e+00 -2.936384211471069e+00 4.24905e-11 1.39294e-10 3 -1.212673519994271e+00 -1.212673519993003e+00 1.26743e-12 2.08524e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.763217301447563e+00 -3.763217301440690e+00 6.87272e-12 1.09521e-10 2 -2.072015855740986e+00 -2.072015855761818e+00 2.08318e-11 1.78343e-10 3 -1.712815482751146e+00 -1.712815482760407e+00 9.26104e-12 1.72609e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -8.727158268861642e-01 -8.727158269698976e-01 8.37334e-11 5.80874e-10 2 -6.786239478352303e-01 -6.786239478449575e-01 9.72722e-12 3.17745e-11 3 -2.361554092769994e+00 -2.361554092789544e+00 1.95497e-11 2.22782e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 1.034766670540068e+00 1.034766670548919e+00 8.85092e-12 1.69650e-10 2 9.868034676337735e-01 9.868034676144560e-01 1.93174e-11 1.12332e-10 3 8.031275427140746e-01 8.031275427124498e-01 1.62481e-12 1.55107e-10 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.771010057207608e+00 -1.771010057192653e+00 1.49554e-11 6.84530e-11 2 -1.081018216298377e+00 -1.081018216310114e+00 1.17371e-11 1.47961e-10 3 2.237742432775584e+00 2.237742432771106e+00 4.47775e-12 1.57412e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -1.333855960581720e+00 -1.333855960581229e+00 4.90274e-13 6.80846e-10 2 2.190604601919576e+00 2.190604601918634e+00 9.42357e-13 2.20205e-10 3 -8.562960670661010e-01 -8.562960670637736e-01 2.32736e-12 1.72601e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.667549250761200e+00 4.667549250763903e+00 2.70273e-12 2.27281e-09 * 2 1.749502243726938e+00 1.749502243754943e+00 2.80058e-11 7.13212e-07 * 3 -3.057063726864186e+00 -3.057063726786643e+00 7.75433e-11 6.35551e-09 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.551366601979725e+00 1.551366601975191e+00 4.53348e-12 1.50101e-10 2 -5.463186594118989e-01 -5.463186595198949e-01 1.07996e-10 3.19402e-09 * 3 1.774438685048039e+00 1.774438685131557e+00 8.35183e-11 4.44226e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.055209453967440e+00 2.055209453964630e+00 2.81020e-12 3.26752e-10 2 -5.265178703836751e-01 -5.265178704054037e-01 2.17285e-11 2.29531e-10 3 -3.112937560796734e+00 -3.112937560800364e+00 3.62999e-12 1.73852e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -5.672880467763408e+00 -5.672880467759380e+00 4.02789e-12 8.38840e-11 2 -8.093067492424935e-02 -8.093067490983892e-02 1.44104e-11 1.21725e-09 * 3 1.489508760365328e+00 1.489508760371295e+00 5.96656e-12 6.85014e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -3.540930102868226e+00 -3.540930102919055e+00 5.08296e-11 4.46308e-10 2 -1.414742137656579e-01 -1.414742137602446e-01 5.41325e-12 1.49300e-10 3 1.130167693491451e+00 1.130167693505055e+00 1.36047e-11 5.84395e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 4.717981803559176e+00 4.717981803537536e+00 2.16396e-11 3.56533e-11 2 4.983122994138947e-01 4.983122994134067e-01 4.87943e-13 1.57896e-09 * 3 -4.113029791585065e+00 -4.113029791589147e+00 4.08207e-12 1.01293e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.716281041838481e+00 -1.716281041840201e+00 1.72040e-12 1.74518e-11 2 -2.146280436116886e+00 -2.146280436127126e+00 1.02403e-11 1.17550e-10 3 2.418754012355157e+00 2.418754012352728e+00 2.42828e-12 4.30980e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 2.975446499701830e+00 2.975446499701533e+00 2.96208e-13 2.23048e-11 2 -2.950416041685332e+00 -2.950416041696705e+00 1.13736e-11 1.60318e-10 3 -6.526413004820239e+00 -6.526413004820123e+00 1.16351e-13 2.92955e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.666820667770046e+00 1.666820667790014e+00 1.99680e-11 1.61468e-10 2 4.888398144508086e+00 4.888398144506273e+00 1.81277e-12 3.86722e-11 3 -7.265020660175675e-01 -7.265020660207063e-01 3.13882e-12 9.62221e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.490947135208693e+00 2.490947135203340e+00 5.35261e-12 2.74261e-11 2 1.999281244537075e+00 1.999281244818679e+00 2.81604e-10 1.46907e-09 * 3 7.124165148368349e-01 7.124165148026474e-01 3.41874e-11 2.57611e-09 * ----------------------------------------------------------------------------------------------------- 18 Pt 1 -8.600448355259638e-01 -8.600448355089579e-01 1.70058e-11 1.24574e-10 2 -1.628486576555037e+00 -1.628486576560120e+00 5.08305e-12 1.60604e-10 3 4.025134486545263e+00 4.025134486561210e+00 1.59464e-11 6.43615e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -1.471517298221565e+00 -1.471517298227416e+00 5.85154e-12 5.66249e-11 2 7.551221120468580e-01 7.551221120443242e-01 2.53375e-12 7.94108e-11 3 -1.524997579122831e+00 -1.524997579138058e+00 1.52272e-11 1.64115e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.802393144918450e+00 1.802393144823308e+00 9.51426e-11 2.24206e-09 * 2 9.453379876840903e-02 9.453379878111913e-02 1.27101e-11 9.29286e-10 3 -1.797448457549873e+00 -1.797448457815147e+00 2.65274e-10 4.79298e-09 * ----------------------------------------------------------------------------------------------------- 21 Pt 1 2.142745950556927e+00 2.142745950547341e+00 9.58611e-12 3.36402e-11 2 -1.228306051298852e+00 -1.228306051308052e+00 9.19975e-12 2.07775e-10 3 3.375701197283528e+00 3.375701197272984e+00 1.05449e-11 1.71080e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -6.575799257795839e-01 -6.575799257673111e-01 1.22728e-11 6.67262e-10 2 -1.500253912180169e+00 -1.500253912181944e+00 1.77525e-12 3.58396e-11 3 6.738357262768296e-01 6.738357262782380e-01 1.40832e-12 5.71702e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.953197107124539e+00 -1.953197107128925e+00 4.38560e-12 1.29377e-11 2 2.291033421878026e+00 2.291033421902906e+00 2.48797e-11 2.95306e-11 3 -2.272996644537157e+00 -2.272996644537837e+00 6.79901e-13 8.62146e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -3.840797262772163e+00 -3.840797262758503e+00 1.36602e-11 4.67751e-10 2 -5.511785745297600e+00 -5.511785745283428e+00 1.41718e-11 1.51615e-10 3 -5.697359010684707e-01 -5.697359011045365e-01 3.60658e-11 4.52623e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -9.757744018635252e+00 -9.757744018601841e+00 3.34115e-11 9.04876e-11 2 -7.038493222681761e+00 -7.038493222710598e+00 2.88374e-11 6.40341e-11 3 -5.437682882059449e+00 -5.437682882062760e+00 3.31113e-12 9.63309e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 7.569647422224916e+00 7.569647422223249e+00 1.66711e-12 9.99458e-11 2 7.390256370885307e+00 7.390256370885731e+00 4.23661e-13 2.10806e-10 3 -1.517037340674094e+00 -1.517037340679481e+00 5.38702e-12 5.80220e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 6.319700136514982e+00 6.319700136497516e+00 1.74660e-11 8.89804e-11 2 -4.686322266133782e+00 -4.686322266182746e+00 4.89635e-11 5.44268e-10 3 6.306772783853313e+00 6.306772783853816e+00 5.03597e-13 6.44569e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -2.639112858623735e+00 -2.639112858625324e+00 1.58895e-12 1.34114e-10 2 4.012907871262349e+00 4.012907871255473e+00 6.87539e-12 1.13076e-10 3 4.288442529218117e+00 4.288442529208066e+00 1.00515e-11 3.61609e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -1.401803455155489e+00 -1.401803455158859e+00 3.36997e-12 3.78217e-11 2 -5.179605777230203e-01 -5.179605777285820e-01 5.56166e-12 4.91783e-11 3 3.836163829542228e+00 3.836163829545299e+00 3.07132e-12 1.49764e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 5.004633087225430e-03 5.004633080524371e-03 6.70106e-12 8.21079e-10 2 3.787145497188242e+00 3.787145497148931e+00 3.93112e-11 4.85927e-11 3 3.994575939808556e+00 3.994575939785250e+00 2.33054e-11 3.02696e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 3.733752852920741e+00 3.733752852929840e+00 9.09983e-12 9.71898e-11 2 4.416611094058285e+00 4.416611094059068e+00 7.82485e-13 2.04761e-11 3 -2.462346065511402e-01 -2.462346065525488e-01 1.40851e-12 5.95195e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -4.825368861932112e-01 -4.825368861915926e-01 1.61859e-12 1.74227e-10 2 -1.970829981807495e+00 -1.970829981808339e+00 8.43547e-13 2.67624e-11 3 -1.979361029129494e+00 -1.979361029128510e+00 9.83880e-13 3.58664e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 1.33897e-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 = Ag Al Au Cu Ni Pd Pt | a0 = 3.898028934466129 | (Configuration in file "config-AgAlAuCuNiPdPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.161855716018896e-01 1.161855715956625e-01 6.22709e-12 2.06328e-11 2 -6.130899824309802e-01 -6.130899824316118e-01 6.31606e-13 3.54425e-11 3 -4.788777498073507e-01 -4.788777498131115e-01 5.76084e-12 4.62447e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -4.737518950896507e-01 -4.737518951352120e-01 4.55613e-11 2.64117e-10 2 1.350383801981709e+00 1.350383801941215e+00 4.04941e-11 6.08005e-11 3 6.074745421582028e-01 6.074745421548409e-01 3.36198e-12 1.86253e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.410462155247404e+00 -1.410462155261625e+00 1.42215e-11 1.07126e-10 2 -7.814681478036084e-02 -7.814681479193369e-02 1.15729e-11 4.52247e-10 * 3 9.933773687608893e-01 9.933773687554041e-01 5.48528e-12 8.36392e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 3.134177688701746e-01 3.134177688784688e-01 8.29414e-12 3.55864e-11 2 1.405564685148417e+00 1.405564685150618e+00 2.20113e-12 1.03111e-11 3 5.368031084094300e-01 5.368031084138050e-01 4.37494e-12 3.17869e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.852764837619044e+00 1.852764837611537e+00 7.50777e-12 2.58595e-11 2 -8.029580379699557e-01 -8.029580379616804e-01 8.27527e-12 5.41501e-11 3 -2.145939827795138e+00 -2.145939827796630e+00 1.49258e-12 1.07018e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 6.250748496318700e-01 6.250748496300427e-01 1.82732e-12 2.73140e-11 2 1.398996354169972e+00 1.398996354166618e+00 3.35354e-12 1.06604e-09 * 3 -1.307576788291946e+00 -1.307576788307738e+00 1.57916e-11 9.97020e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -2.663507934388513e-02 -2.663507934825058e-02 4.36545e-12 2.32230e-11 2 -8.520994843165992e-01 -8.520994843345679e-01 1.79687e-11 4.73730e-11 3 1.182217953569798e+00 1.182217953572497e+00 2.69851e-12 2.42493e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -8.118347483158006e-01 -8.118347483240067e-01 8.20610e-12 2.75564e-11 2 4.932397651008383e-01 4.932397651083046e-01 7.46631e-12 3.07188e-12 3 2.406598635219274e-01 2.406598635194818e-01 2.44563e-12 3.71959e-10 * ----------------------------------------------------------------------------------------------------- 9 Ni 1 1.073851714111757e+00 1.073851714113396e+00 1.63891e-12 1.69619e-10 2 7.382834219169397e-02 7.382834218763214e-02 4.06183e-12 2.40426e-11 3 1.337091910725255e+00 1.337091910744957e+00 1.97016e-11 4.30633e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -6.192755107707963e-01 -6.192755107741199e-01 3.32356e-12 6.06755e-11 2 -8.709336599969564e-01 -8.709336599918900e-01 5.06639e-12 2.01725e-11 3 1.277305816920727e+00 1.277305816923568e+00 2.84062e-12 3.27263e-11 ----------------------------------------------------------------------------------------------------- 11 Au 1 1.044253359896337e+00 1.044253359903785e+00 7.44871e-12 5.38021e-11 2 8.368269433872538e-02 8.368269433996749e-02 1.24210e-12 8.57527e-11 3 -4.176068545850242e+00 -4.176068545867693e+00 1.74509e-11 4.63395e-10 * ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.884951705462008e+00 1.884951705449769e+00 1.22384e-11 2.14377e-11 2 -1.711069379221381e+00 -1.711069379220833e+00 5.48006e-13 5.06961e-11 3 -3.956237681323305e-01 -3.956237681300357e-01 2.29478e-12 3.73392e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 8.633841591628429e-02 8.633841590480053e-02 1.14838e-11 2.42407e-11 2 7.373586343557856e-01 7.373586343735701e-01 1.77844e-11 3.01965e-11 3 7.809128552616209e-01 7.809128552605379e-01 1.08302e-12 7.76674e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.388879913911724e+00 -1.388879913872986e+00 3.87379e-11 2.07485e-10 2 -1.437280165899130e+00 -1.437280165912509e+00 1.33789e-11 4.22282e-10 * 3 1.196897143165277e+00 1.196897143163855e+00 1.42197e-12 5.38407e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -7.673813327919090e-01 -7.673813327733080e-01 1.86010e-11 2.88323e-11 2 5.586611351508293e-01 5.586611351384753e-01 1.23540e-11 5.97603e-10 * 3 -1.232233246434972e-01 -1.232233246371268e-01 6.37039e-12 7.65359e-12 ----------------------------------------------------------------------------------------------------- 16 Pd 1 1.567950029047025e+00 1.567950029044580e+00 2.44404e-12 3.95217e-12 2 -6.095588964023484e-01 -6.095588963981615e-01 4.18687e-12 3.86416e-11 3 -1.647660741793524e+00 -1.647660741790868e+00 2.65632e-12 4.51601e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.023472339487604e+00 -1.023472339497774e+00 1.01701e-11 1.28241e-10 2 -3.874209740303563e-01 -3.874209740340567e-01 3.70037e-12 1.65319e-10 3 6.694913976631274e-01 6.694913976754544e-01 1.23270e-11 1.64585e-09 * ----------------------------------------------------------------------------------------------------- 18 Au 1 7.847081690209822e-01 7.847081690146278e-01 6.35436e-12 1.25013e-10 2 -1.379708162840725e+00 -1.379708162828085e+00 1.26399e-11 1.81326e-11 3 6.980425124420676e-01 6.980425124412269e-01 8.40661e-13 5.52690e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.267099090517937e+00 -1.267099090512088e+00 5.84954e-12 3.66063e-11 2 9.457573087277081e-02 9.457573087086008e-02 1.91074e-12 3.80933e-11 3 8.300558449255052e-01 8.300558449209309e-01 4.57434e-12 3.42453e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.680706415625783e+00 1.680706415621598e+00 4.18510e-12 8.49210e-12 2 3.535065679805213e-01 3.535065679801972e-01 3.24130e-13 1.92714e-11 3 -1.477246061784834e+00 -1.477246061787570e+00 2.73603e-12 2.23563e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -5.428995432764201e-01 -5.428995432407754e-01 3.56447e-11 3.13310e-11 2 -1.998379480812042e+00 -1.998379480801909e+00 1.01332e-11 1.71906e-10 3 -2.792851977867870e+00 -2.792851977864246e+00 3.62377e-12 1.04080e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.556319495998954e+00 2.556319495996506e+00 2.44738e-12 5.00009e-11 2 1.543934318084792e+00 1.543934318079146e+00 5.64593e-12 8.49698e-11 3 -3.401391861865114e+00 -3.401391861860280e+00 4.83391e-12 2.06470e-11 ----------------------------------------------------------------------------------------------------- 23 Au 1 2.553531528783943e+00 2.553531528789959e+00 6.01563e-12 2.28737e-11 2 -3.860406256502331e+00 -3.860406256495982e+00 6.34914e-12 3.86500e-11 3 2.476777506481135e+00 2.476777506485476e+00 4.34142e-12 3.41527e-11 ----------------------------------------------------------------------------------------------------- 24 Au 1 -3.647977730820408e+00 -3.647977730805282e+00 1.51261e-11 3.90892e-11 2 3.499777263800068e+00 3.499777263788277e+00 1.17910e-11 1.65015e-11 3 3.580371993567261e+00 3.580371993551446e+00 1.58153e-11 7.11395e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -3.884391779135889e+00 -3.884391779121130e+00 1.47589e-11 2.58986e-10 2 1.019187660337848e+00 1.019187660337371e+00 4.77396e-13 2.07213e-10 3 1.944682775193252e+00 1.944682775194188e+00 9.35918e-13 7.75684e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -5.818945202890258e-01 -5.818945202945855e-01 5.55977e-12 8.15127e-11 2 1.775122634100182e+00 1.775122634117509e+00 1.73268e-11 3.97462e-11 3 1.610336303097468e+00 1.610336303104579e+00 7.11142e-12 2.33495e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -6.744598838456670e-01 -6.744598838430823e-01 2.58471e-12 4.29585e-10 * 2 3.405903027925322e-01 3.405903027899907e-01 2.54152e-12 6.85374e-11 3 6.820320893116083e-01 6.820320893090556e-01 2.55274e-12 1.59573e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.155833324210771e-01 7.155833324127948e-01 8.28226e-12 9.95692e-12 2 -1.151021725191716e+00 -1.151021725191046e+00 6.70131e-13 3.13847e-10 3 -8.212438640554663e-01 -8.212438640573340e-01 1.86762e-12 8.71725e-12 ----------------------------------------------------------------------------------------------------- 29 Ag 1 5.120161890381221e-01 5.120161890367720e-01 1.35003e-12 3.11032e-11 2 1.402491012418939e+00 1.402491012404165e+00 1.47740e-11 6.50582e-11 3 -1.242362615087694e+00 -1.242362615068244e+00 1.94504e-11 7.21665e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 -5.897359713214640e-01 -5.897359713312335e-01 9.76941e-12 3.48366e-11 2 3.381009892826316e+00 3.381009892843160e+00 1.68439e-11 1.53546e-10 3 -3.692380429419138e+00 -3.692380429417555e+00 1.58318e-12 3.19162e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 5.987455903496206e-01 5.987455903477831e-01 1.83753e-12 7.79792e-11 2 -3.101703031813677e+00 -3.101703031815717e+00 2.04015e-12 6.56040e-11 3 3.665089048193879e+00 3.665089048187891e+00 5.98810e-12 3.82697e-10 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.562474792292883e-01 -2.562474792290889e-01 1.99341e-13 2.96197e-10 2 -6.581347434433824e-01 -6.581347434423830e-01 9.99423e-13 1.15197e-11 3 -6.071724769742882e-01 -6.071724769846033e-01 1.03151e-11 3.46546e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 1.63898e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.15896e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.15896e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.