!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001 Supported species : As Ga 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 = As | a0 = 4.12642765045 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 1.199132094185163e+00 1.199132094185601e+00 4.37206e-13 1.81144e-12 2 1.123784554028146e+00 1.123784554027151e+00 9.94760e-13 1.35245e-11 3 1.169128159766737e+00 1.169128159767246e+00 5.08704e-13 1.22069e-11 ----------------------------------------------------------------------------------------------------- 2 As 1 -4.515790234504864e-01 -4.515790234480710e-01 2.41540e-12 8.65652e-12 2 -7.053583140682058e-01 -7.053583140684597e-01 2.53908e-13 9.51306e-12 3 5.659854345779363e-01 5.659854345777858e-01 1.50435e-13 8.33145e-12 ----------------------------------------------------------------------------------------------------- 3 As 1 -7.500305792432063e-01 -7.500305792415921e-01 1.61415e-12 3.17262e-11 2 6.767506896549720e-01 6.767506896605606e-01 5.58864e-12 2.31943e-11 3 -5.056364417841774e-01 -5.056364417854861e-01 1.30862e-12 1.04382e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 5.891465456264181e-01 5.891465456273574e-01 9.39249e-13 2.96277e-11 2 -6.163112806306362e-01 -6.163112806335219e-01 2.88569e-12 2.33501e-11 3 -4.295044779451389e-01 -4.295044779472982e-01 2.15927e-12 2.43619e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 1.654448305803872e-01 1.654448305780886e-01 2.29861e-12 9.96875e-12 2 1.255603365860381e+00 1.255603365858488e+00 1.89293e-12 1.52118e-11 3 7.469806428737900e-01 7.469806428777078e-01 3.91787e-12 6.16751e-12 ----------------------------------------------------------------------------------------------------- 6 As 1 -9.895448046276686e-01 -9.895448046292376e-01 1.56897e-12 4.86777e-12 2 -4.037809818594584e-01 -4.037809818598064e-01 3.48055e-13 1.64131e-11 3 1.033611516421719e+00 1.033611516419802e+00 1.91691e-12 1.09424e-11 ----------------------------------------------------------------------------------------------------- 7 As 1 -3.244869730907804e-01 -3.244869730909439e-01 1.63480e-13 2.98884e-11 2 4.412710104514809e-01 4.412710104516730e-01 1.92124e-13 2.67885e-11 3 -3.052019177326860e-01 -3.052019177291844e-01 3.50159e-12 1.44885e-11 ----------------------------------------------------------------------------------------------------- 8 As 1 4.293819178664125e-03 4.293819177539801e-03 1.12432e-12 3.98539e-11 2 -4.267593526606829e-01 -4.267593526594833e-01 1.19965e-12 1.71636e-09 * 3 -3.159358009720987e-01 -3.159358009722718e-01 1.73028e-13 5.14054e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 7.164326382781480e-01 7.164326382791684e-01 1.02041e-12 1.00915e-11 2 4.309968268133366e-01 4.309968268153171e-01 1.98053e-12 7.62090e-12 3 1.356432435838119e+00 1.356432435837890e+00 2.28928e-13 3.54472e-12 ----------------------------------------------------------------------------------------------------- 10 As 1 -9.507888220647915e-01 -9.507888220637856e-01 1.00597e-12 9.49363e-12 2 -5.793664993585265e-01 -5.793664993584344e-01 9.20375e-14 7.66143e-12 3 -1.596418362419648e-02 -1.596418361396307e-02 1.02334e-11 3.97215e-11 ----------------------------------------------------------------------------------------------------- 11 As 1 -4.932990074322928e-01 -4.932990074313243e-01 9.68503e-13 5.13994e-11 2 6.908358771309621e-02 6.908358772364093e-02 1.05447e-11 3.69566e-11 3 -2.308828764663593e-01 -2.308828764637484e-01 2.61091e-12 2.17410e-11 ----------------------------------------------------------------------------------------------------- 12 As 1 8.538862206973082e-01 8.538862206965311e-01 7.77156e-13 1.67200e-12 2 -1.142536494355907e+00 -1.142536494352523e+00 3.38396e-12 9.71667e-11 3 -2.901016606977407e-01 -2.901016606963615e-01 1.37923e-12 6.38128e-12 ----------------------------------------------------------------------------------------------------- 13 As 1 -2.993364034698094e-01 -2.993364034705169e-01 7.07545e-13 2.30280e-11 2 -2.754626127058755e-01 -2.754626127087921e-01 2.91661e-12 4.09184e-12 3 -1.452389735328063e+00 -1.452389735334180e+00 6.11666e-12 1.41354e-12 ----------------------------------------------------------------------------------------------------- 14 As 1 -8.026208044866798e-01 -8.026208044883559e-01 1.67610e-12 5.72342e-12 2 -7.845177713882018e-01 -7.845177713887881e-01 5.86309e-13 3.21598e-12 3 5.908897962639399e-01 5.908897962641583e-01 2.18381e-13 1.01329e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 9.748458997440659e-01 9.748458997468303e-01 2.76446e-12 6.67383e-10 * 2 4.596813346899229e-01 4.596813346909468e-01 1.02390e-12 4.11722e-11 3 8.884864468265159e-01 8.884864468253111e-01 1.20481e-12 2.50923e-11 ----------------------------------------------------------------------------------------------------- 16 As 1 4.985570986039728e-01 4.985570986085280e-01 4.55513e-12 1.37270e-10 * 2 4.991135500216988e-01 4.991135500114336e-01 1.02652e-11 2.11908e-11 3 6.985099697717376e-01 6.985099697722259e-01 4.88276e-13 1.63323e-11 ----------------------------------------------------------------------------------------------------- 17 As 1 1.390405247279015e+00 1.390405247280217e+00 1.20193e-12 7.03970e-12 2 9.411994593252604e-01 9.411994593176259e-01 7.63445e-12 6.07026e-11 3 3.111618935933966e-01 3.111618935937495e-01 3.52884e-13 7.76668e-12 ----------------------------------------------------------------------------------------------------- 18 As 1 -3.296629535058787e-01 -3.296629534993262e-01 6.55243e-12 1.58709e-11 2 -6.131920327231835e-01 -6.131920327202297e-01 2.95375e-12 5.19523e-10 * 3 3.586175493894247e-01 3.586175493786068e-01 1.08179e-11 8.71025e-12 ----------------------------------------------------------------------------------------------------- 19 As 1 -3.984387238367708e-01 -3.984387238334145e-01 3.35626e-12 1.11418e-11 2 1.458297473429472e+00 1.458297473426969e+00 2.50355e-12 2.27698e-11 3 -5.588590470574415e-01 -5.588590470564109e-01 1.03062e-12 1.27683e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 9.555971769574167e-01 9.555971769502138e-01 7.20290e-12 3.84528e-11 2 -7.090028882515431e-01 -7.090028882532148e-01 1.67166e-12 1.64074e-11 3 -1.030619926871921e+00 -1.030619926859120e+00 1.28013e-11 3.18019e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 3.094736335569634e-01 3.094736335433899e-01 1.35735e-11 4.03870e-11 2 5.408386968414896e-01 5.408386968336598e-01 7.82974e-12 5.82230e-11 3 5.042650837433782e-01 5.042650837380038e-01 5.37437e-12 2.66295e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 -4.173270097176155e-01 -4.173270097182982e-01 6.82676e-13 4.40732e-11 2 -4.665022095118716e-01 -4.665022095168209e-01 4.94932e-12 1.78573e-11 3 5.738355098789336e-01 5.738355098703792e-01 8.55438e-12 3.63378e-11 ----------------------------------------------------------------------------------------------------- 23 As 1 -1.346263713440943e+00 -1.346263713440958e+00 1.48770e-14 1.12559e-11 2 9.106175403003933e-01 9.106175403050436e-01 4.65028e-12 3.00060e-11 3 -1.271646715431629e+00 -1.271646715427324e+00 4.30522e-12 1.25093e-11 ----------------------------------------------------------------------------------------------------- 24 As 1 4.204412950096311e-01 4.204412950323351e-01 2.27040e-11 3.19204e-11 2 -6.160234751218461e-01 -6.160234751017194e-01 2.01267e-11 1.95137e-10 * 3 -7.528106458860900e-01 -7.528106458610142e-01 2.50758e-11 3.83864e-11 ----------------------------------------------------------------------------------------------------- 25 As 1 1.856972916596729e-01 1.856972916920810e-01 3.24081e-11 2.76564e-11 2 4.754609508030048e-01 4.754609508010699e-01 1.93490e-12 6.41032e-12 3 -2.679971857464657e-01 -2.679971857518464e-01 5.38075e-12 4.85695e-11 ----------------------------------------------------------------------------------------------------- 26 As 1 -4.342119377414255e-01 -4.342119377419499e-01 5.24358e-13 2.12507e-11 2 -4.227697074845703e-01 -4.227697074950000e-01 1.04298e-11 2.52739e-11 3 3.341137197692771e-01 3.341137197673063e-01 1.97076e-12 2.80636e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 2.566050970564201e-01 2.566050970560190e-01 4.01124e-13 1.86167e-10 * 2 -2.400882920913697e-01 -2.400882921442535e-01 5.28838e-11 1.53204e-06 * 3 -1.701036692939889e-01 -1.701036692900163e-01 3.97257e-12 2.70385e-11 ----------------------------------------------------------------------------------------------------- 28 As 1 6.483430232831677e-01 6.483430232813867e-01 1.78102e-12 3.09891e-11 2 -3.239287691330356e-01 -3.239287691320012e-01 1.03439e-12 4.80466e-11 3 -6.362141509366304e-01 -6.362141509372040e-01 5.73652e-13 7.66875e-12 ----------------------------------------------------------------------------------------------------- 29 As 1 4.318722189312333e-01 4.318722189305413e-01 6.92002e-13 3.20162e-11 2 4.142580491918737e-01 4.142580491845909e-01 7.28284e-12 2.01126e-11 3 4.985199199102117e-01 4.985199198902307e-01 1.99810e-11 1.75981e-10 * ----------------------------------------------------------------------------------------------------- 30 As 1 -7.556172685217187e-01 -7.556172685137603e-01 7.95841e-12 9.39896e-11 2 -1.206425243588636e+00 -1.206425243588116e+00 5.20028e-13 5.04181e-11 3 4.579416226912685e-01 4.579416226905511e-01 7.17426e-13 4.05986e-11 ----------------------------------------------------------------------------------------------------- 31 As 1 -9.030365157928147e-01 -9.030365157946693e-01 1.85452e-12 4.39695e-11 2 3.591734868800752e-01 3.591734868682647e-01 1.18105e-11 3.49969e-11 3 -1.152271259506734e+00 -1.152271259511727e+00 4.99289e-12 3.84561e-11 ----------------------------------------------------------------------------------------------------- 32 As 1 4.607040979524031e-02 4.607040978975886e-02 5.48145e-12 5.49539e-11 2 -5.241046510710556e-01 -5.241046510741636e-01 3.10796e-12 7.78666e-12 3 -7.023400060350159e-01 -7.023400060352074e-01 1.91513e-13 2.10748e-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 dicontinuities. Maximum error obtained for particle = 10, direction = 3: |F_model - F_numer| error = --------------------------------- = 6.41023e-10 max{(|F_model|+|F_numer|)/2, 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 = Ga | a0 = 4.06359386444 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 1.915982430001399e+00 1.915982429996072e+00 5.32685e-12 7.11742e-12 2 2.042795333593085e-01 2.042795333577054e-01 1.60316e-12 1.30861e-11 3 2.216125465452211e+00 2.216125465451368e+00 8.43325e-13 1.22435e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 1.027254078534094e+00 1.027254078537142e+00 3.04823e-12 6.19507e-11 2 2.633006811234676e-02 2.633006811206793e-02 2.78829e-13 1.22187e-11 3 2.191028267117616e+00 2.191028267112713e+00 4.90319e-12 3.59304e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 1.239514399483075e-01 1.239514399491316e-01 8.24132e-13 5.96786e-11 2 1.872126132507508e+00 1.872126132505217e+00 2.29061e-12 2.03664e-11 3 -4.403180388068211e+00 -4.403180388061007e+00 7.20402e-12 5.30784e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 1.730782133909741e+00 1.730782133912681e+00 2.93965e-12 5.34535e-11 2 2.085800189286385e+00 2.085800189286842e+00 4.57412e-13 4.24549e-11 3 -1.543049634515703e-01 -1.543049634587578e-01 7.18753e-12 6.75693e-12 ----------------------------------------------------------------------------------------------------- 5 Ga 1 -3.964437192392760e-01 -3.964437192344029e-01 4.87316e-12 2.95480e-12 2 5.467712936046729e+00 5.467712936045455e+00 1.27365e-12 9.86766e-12 3 7.077847852293100e+00 7.077847852295738e+00 2.63789e-12 3.82450e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -3.463453582439757e+00 -3.463453582438684e+00 1.07248e-12 7.96541e-11 2 1.473223592664137e+00 1.473223592665016e+00 8.78853e-13 6.22384e-11 3 4.403898093780798e+00 4.403898093781477e+00 6.78568e-13 3.71232e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -2.950613584748688e+00 -2.950613584730610e+00 1.80775e-11 5.96083e-11 2 1.331197051323030e+00 1.331197051321102e+00 1.92801e-12 1.44509e-11 3 -3.748847292546125e+00 -3.748847292548079e+00 1.95355e-12 4.51057e-10 * ----------------------------------------------------------------------------------------------------- 8 Ga 1 -1.351369845516992e-01 -1.351369845477149e-01 3.98426e-12 4.52197e-10 * 2 -2.965229533674791e+00 -2.965229533674226e+00 5.65326e-13 5.35216e-11 3 -2.441398750734658e+00 -2.441398750742198e+00 7.54019e-12 8.65179e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 4.219107692443659e+00 4.219107692444161e+00 5.01821e-13 4.00364e-11 2 -1.021305920939543e+00 -1.021305920941304e+00 1.76104e-12 1.11968e-11 3 4.641390312058308e+00 4.641390312050290e+00 8.01847e-12 1.31846e-10 ----------------------------------------------------------------------------------------------------- 10 Ga 1 3.442171176748159e-02 3.442171176995786e-02 2.47628e-12 3.45410e-11 2 -7.226106069428234e-01 -7.226106069481885e-01 5.36504e-12 4.93440e-11 3 2.848167325574869e+00 2.848167325580389e+00 5.51958e-12 7.87446e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -2.085298785718587e+00 -2.085298785719087e+00 5.00044e-13 6.77236e-12 2 -1.286780344622002e+00 -1.286780344638751e+00 1.67493e-11 8.57499e-11 3 -2.173599942767451e+00 -2.173599942788274e+00 2.08229e-11 2.65536e-10 * ----------------------------------------------------------------------------------------------------- 12 Ga 1 1.075997647704624e+00 1.075997647710759e+00 6.13576e-12 2.69498e-11 2 -2.167613451878205e+00 -2.167613451880305e+00 2.09921e-12 2.67093e-11 3 -1.960678971136714e+00 -1.960678971137956e+00 1.24190e-12 4.52578e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 1.788867316427413e+00 1.788867316423794e+00 3.61888e-12 2.83271e-11 2 -2.289723448109364e+00 -2.289723448105719e+00 3.64508e-12 1.05103e-10 3 6.324110406850006e-01 6.324110406736763e-01 1.13244e-11 2.53320e-10 * ----------------------------------------------------------------------------------------------------- 14 Ga 1 2.994399236641400e-01 2.994399236653488e-01 1.20881e-12 8.42759e-12 2 1.246815467771235e+00 1.246815467772097e+00 8.61755e-13 1.70866e-11 3 -1.751914635464535e+00 -1.751914635466039e+00 1.50346e-12 2.11862e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -2.736342022869970e-01 -2.736342022867160e-01 2.80997e-13 1.45424e-11 2 -3.867095599426436e+00 -3.867095599428276e+00 1.83986e-12 2.97846e-11 3 4.322044675267451e-01 4.322044675182468e-01 8.49826e-12 5.64075e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -1.587378374822603e-01 -1.587378374815254e-01 7.34884e-13 7.58360e-11 2 -1.391538591179103e-01 -1.391538591267373e-01 8.82697e-12 6.35089e-10 * 3 8.760416883005646e-01 8.760416883029358e-01 2.37121e-12 1.35706e-10 ----------------------------------------------------------------------------------------------------- 17 Ga 1 1.596485268491262e+00 1.596485268490607e+00 6.55476e-13 1.24905e-11 2 4.106897444675183e+00 4.106897444675817e+00 6.34159e-13 6.08757e-12 3 4.263976922871756e+00 4.263976922874376e+00 2.61924e-12 8.65619e-12 ----------------------------------------------------------------------------------------------------- 18 Ga 1 2.010419107573911e+00 2.010419107592318e+00 1.84071e-11 6.00937e-11 2 -7.165712620119239e-01 -7.165712620052542e-01 6.66966e-12 2.79322e-11 3 1.695576882080424e+00 1.695576882073301e+00 7.12319e-12 1.88046e-10 ----------------------------------------------------------------------------------------------------- 19 Ga 1 4.182001973670292e+00 4.182001973669990e+00 3.01092e-13 1.38929e-11 2 2.989153457720715e+00 2.989153457716262e+00 4.45288e-12 1.36615e-11 3 -5.862529107795112e+00 -5.862529107791572e+00 3.54028e-12 5.01199e-12 ----------------------------------------------------------------------------------------------------- 20 Ga 1 1.352050627274916e+00 1.352050627277007e+00 2.09122e-12 5.33957e-11 2 -2.958158573436541e+00 -2.958158573436379e+00 1.61648e-13 1.07057e-11 3 -3.006810949205112e+00 -3.006810949206573e+00 1.46150e-12 9.95382e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -1.789857000854408e+00 -1.789857000850342e+00 4.06630e-12 3.58567e-11 2 2.602133228136073e+00 2.602133228131070e+00 5.00266e-12 9.08562e-12 3 5.572119870551034e+00 5.572119870547316e+00 3.71791e-12 2.33739e-10 * ----------------------------------------------------------------------------------------------------- 22 Ga 1 -4.600664770696741e+00 -4.600664770691185e+00 5.55644e-12 2.02744e-11 2 7.745968230432705e-01 7.745968230422979e-01 9.72555e-13 3.91664e-11 3 3.588346970173990e+00 3.588346970174971e+00 9.80993e-13 6.97855e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -4.186928773562039e+00 -4.186928773561474e+00 5.65770e-13 1.12772e-11 2 6.379397160794271e+00 6.379397160799868e+00 5.59641e-12 5.75806e-12 3 -6.333214059927761e+00 -6.333214059927050e+00 7.11431e-13 1.25455e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 1.220879701020937e+00 1.220879701016288e+00 4.64850e-12 4.42997e-11 2 -4.067621274872488e+00 -4.067621274866466e+00 6.02274e-12 2.19821e-10 * 3 -1.611307149994347e+00 -1.611307149994734e+00 3.86580e-13 2.90590e-10 * ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.005951426964675e+00 -1.005951426965524e+00 8.49543e-13 8.21276e-12 2 8.320541353237592e-01 8.320541353245734e-01 8.14238e-13 4.67770e-12 3 -1.018918440245298e+00 -1.018918440251041e+00 5.74230e-12 1.42151e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -2.629337157286815e+00 -2.629337157286375e+00 4.40092e-13 3.15823e-11 2 1.382447423496834e-01 1.382447423483333e-01 1.35017e-12 4.37790e-11 3 2.353151981845377e+00 2.353151981830151e+00 1.52256e-11 1.39343e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 -5.913381075787137e-02 -5.913381077651988e-02 1.86485e-11 1.38184e-10 2 2.271332106128301e+00 2.271332106128740e+00 4.38760e-13 4.28630e-11 3 5.698157424324690e-01 5.698157424365743e-01 4.10527e-12 2.51023e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 4.685872179362700e+00 4.685872179362772e+00 7.19425e-14 2.59526e-12 2 -3.210044354395052e+00 -3.210044354386462e+00 8.58957e-12 1.49454e-11 3 -4.436099271016889e+00 -4.436099271020710e+00 3.82094e-12 2.72227e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 1.797971765796170e+00 1.797971765793891e+00 2.27862e-12 9.69669e-12 2 -1.931555279706886e+00 -1.931555279706990e+00 1.04139e-13 1.17080e-11 3 -1.360560785110398e+00 -1.360560785115976e+00 5.57865e-12 2.83740e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -1.545300684567992e+00 -1.545300684580217e+00 1.22249e-11 1.02818e-11 2 4.613816169215165e-01 4.613816169294929e-01 7.97640e-12 3.12096e-11 3 -1.303256578370487e+00 -1.303256578371576e+00 1.08891e-12 5.55667e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -2.780585075321344e+00 -2.780585075318693e+00 2.65032e-12 5.41460e-11 2 -2.418791076409584e+00 -2.418791076405103e+00 4.48086e-12 2.16334e-11 3 -7.018182928934275e-01 -7.018182928912015e-01 2.22600e-12 7.59501e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -1.000407601111878e+00 -1.000407601112245e+00 3.66818e-13 3.39218e-12 2 -4.500421100619900e+00 -4.500421100619855e+00 4.52971e-14 5.26930e-11 3 -1.093663304016182e+00 -1.093663304029482e+00 1.33002e-11 2.12819e-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 dicontinuities. Maximum error obtained for particle = 27, direction = 1: |F_model - F_numer| error = --------------------------------- = 3.15361e-10 max{(|F_model|+|F_numer|)/2, 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 = As Ga | a0 = 4.14842285455 | (Configuration in file "config-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 2.612617325198471e+00 2.612617325198829e+00 3.58824e-13 1.20872e-11 2 2.287943522996013e+00 2.287943522996998e+00 9.84990e-13 2.08535e-11 3 1.147768154380717e+00 1.147768154379540e+00 1.17661e-12 8.40661e-13 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -7.713018882733585e-01 -7.713018882723122e-01 1.04639e-12 2.77215e-11 2 -1.538029776006112e+00 -1.538029776003229e+00 2.88303e-12 1.04650e-11 3 -3.156816838886684e-01 -3.156816838879886e-01 6.79790e-13 5.63433e-12 ----------------------------------------------------------------------------------------------------- 3 Ga 1 -1.554020276758473e+00 -1.554020276758044e+00 4.28768e-13 1.64617e-11 2 -1.206399982756483e+00 -1.206399982753482e+00 3.00115e-12 7.47735e-12 3 1.720564927964440e-01 1.720564927954921e-01 9.51877e-13 1.99299e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -2.172878899415184e+00 -2.172878899415180e+00 4.88498e-15 6.83396e-11 2 -1.662790091208014e+00 -1.662790091209900e+00 1.88582e-12 1.27256e-11 3 -2.772398176457505e+00 -2.772398176458406e+00 9.00169e-13 2.12297e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 -1.010388551772314e+00 -1.010388551771932e+00 3.81917e-13 4.83946e-12 2 1.426713483805591e+00 1.426713483803786e+00 1.80456e-12 2.14464e-11 3 2.012462628797511e-02 2.012462628817215e-02 1.97044e-13 3.05835e-11 ----------------------------------------------------------------------------------------------------- 6 As 1 -1.175273722959243e+00 -1.175273722959317e+00 7.46070e-14 2.44893e-12 2 -1.770131115957571e+00 -1.770131115956913e+00 6.57474e-13 1.66920e-11 3 -1.754309878159415e+00 -1.754309878157824e+00 1.59095e-12 1.03950e-11 ----------------------------------------------------------------------------------------------------- 7 As 1 -1.268504906059490e+00 -1.268504906060654e+00 1.16440e-12 2.64688e-11 2 -4.213104611096235e+00 -4.213104611101792e+00 5.55644e-12 1.16914e-10 * 3 -3.945494419907377e+00 -3.945494419910221e+00 2.84395e-12 1.45706e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 7.924979584866563e-01 7.924979584819587e-01 4.69758e-12 2.97544e-11 2 -4.010869437519722e+00 -4.010869437513874e+00 5.84865e-12 2.05320e-11 3 -2.017914979959307e+00 -2.017914979961667e+00 2.36033e-12 1.79843e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 1.642152464693760e+00 1.642152464696455e+00 2.69562e-12 1.10796e-11 2 -4.236716887294021e+00 -4.236716887290779e+00 3.24185e-12 1.82787e-11 3 -1.684597068936697e+00 -1.684597068930303e+00 6.39422e-12 1.07423e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -1.172162197962604e+00 -1.172162197957724e+00 4.88032e-12 1.23310e-11 2 -3.530674629731059e-01 -3.530674629707822e-01 2.32370e-12 8.83671e-12 3 8.270727080843344e-01 8.270727080728887e-01 1.14457e-11 1.06175e-10 * ----------------------------------------------------------------------------------------------------- 11 Ga 1 1.811165461913555e+00 1.811165461915525e+00 1.96998e-12 1.20194e-10 * 2 -7.167616510896950e-01 -7.167616510828245e-01 6.87050e-12 1.31978e-10 * 3 -2.396208176151678e+00 -2.396208176143835e+00 7.84306e-12 3.45755e-11 ----------------------------------------------------------------------------------------------------- 12 As 1 -6.842779862434207e+00 -6.842779862434794e+00 5.87086e-13 7.83764e-11 2 4.905767757815613e+00 4.905767757811489e+00 4.12381e-12 1.40066e-11 3 -3.224906571508048e+00 -3.224906571505679e+00 2.36922e-12 3.59845e-12 ----------------------------------------------------------------------------------------------------- 13 Ga 1 1.949250612197596e-01 1.949250612176364e-01 2.12319e-12 1.16279e-11 2 2.364572800860238e+00 2.364572800862491e+00 2.25286e-12 3.74634e-11 3 2.875785605245830e-01 2.875785605237113e-01 8.71747e-13 1.13086e-10 * ----------------------------------------------------------------------------------------------------- 14 As 1 -8.174593351354539e-01 -8.174593351347971e-01 6.56808e-13 2.67597e-12 2 3.390595367872077e-01 3.390595367836679e-01 3.53978e-12 3.67756e-12 3 -1.586744061886022e+00 -1.586744061886899e+00 8.76410e-13 7.93454e-12 ----------------------------------------------------------------------------------------------------- 15 As 1 7.024237064859460e+00 7.024237064857846e+00 1.61471e-12 3.35882e-11 2 2.951535558518009e-02 2.951535556966483e-02 1.55153e-11 4.93393e-11 3 -8.276011767960453e-01 -8.276011768012800e-01 5.23470e-12 3.73336e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -1.910618799821363e+00 -1.910618799820115e+00 1.24789e-12 1.84943e-11 2 1.556914953829078e+00 1.556914953829115e+00 3.73035e-14 6.44311e-11 3 -1.018786103866767e+00 -1.018786103865386e+00 1.38112e-12 1.73974e-11 ----------------------------------------------------------------------------------------------------- 17 As 1 -2.896171389041788e+00 -2.896171389041197e+00 5.91083e-13 6.56808e-12 2 -4.528368006673539e+00 -4.528368006670668e+00 2.87148e-12 1.63691e-12 3 -2.064170826020975e+00 -2.064170826021070e+00 9.50351e-14 3.92975e-12 ----------------------------------------------------------------------------------------------------- 18 As 1 7.212083667241830e+00 7.212083667241638e+00 1.92735e-13 2.19593e-11 2 2.869522895569002e+00 2.869522895574175e+00 5.17275e-12 3.94529e-11 3 1.879121005712689e+00 1.879121005711162e+00 1.52700e-12 1.97624e-11 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -1.248418223365955e+00 -1.248418223365061e+00 8.94174e-13 5.12768e-12 2 7.022911414469182e-01 7.022911414463320e-01 5.86198e-13 1.43706e-11 3 3.411121148029819e-01 3.411121148026995e-01 2.82385e-13 3.13084e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 -2.407806533233869e+00 -2.407806533233043e+00 8.26006e-13 1.12959e-11 2 9.836318170715751e-01 9.836318170607076e-01 1.08675e-11 2.05999e-11 3 4.015029121603820e+00 4.015029121613314e+00 9.49463e-12 7.96074e-12 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -2.904150514343363e+00 -2.904150514345125e+00 1.76215e-12 4.69393e-11 2 -1.590280065602288e+00 -1.590280065600532e+00 1.75593e-12 3.20735e-11 3 -2.816581561909813e+00 -2.816581561907397e+00 2.41540e-12 1.08504e-10 * ----------------------------------------------------------------------------------------------------- 22 As 1 5.325915971642021e+00 5.325915971640935e+00 1.08624e-12 4.48219e-11 2 4.921210295676977e+00 4.921210295685158e+00 8.18190e-12 7.29266e-11 3 2.081546293041229e+00 2.081546293041740e+00 5.10259e-13 1.93348e-11 ----------------------------------------------------------------------------------------------------- 23 As 1 3.652189655088005e-02 3.652189655010579e-02 7.74270e-13 2.61059e-12 2 -1.566704148930288e+00 -1.566704148928967e+00 1.32028e-12 7.03237e-12 3 2.839211945002051e+00 2.839211945001496e+00 5.54667e-13 6.33982e-12 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -7.833326083685545e-01 -7.833326083686981e-01 1.43663e-13 2.59494e-11 2 -8.760625952488975e-01 -8.760625952455011e-01 3.39639e-12 2.20618e-11 3 1.615908273670109e+00 1.615908273674228e+00 4.11848e-12 3.85825e-12 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.330816660040266e+00 -1.330816660039775e+00 4.91607e-13 1.26884e-10 * 2 7.392218933096225e-01 7.392218933119190e-01 2.29650e-12 1.51692e-11 3 1.127828136344709e+00 1.127828136336383e+00 8.32645e-12 1.02252e-11 ----------------------------------------------------------------------------------------------------- 26 As 1 6.474168693832945e+00 6.474168693833775e+00 8.29559e-13 8.41816e-12 2 -5.488442837715969e-01 -5.488442837711566e-01 4.40314e-13 5.33483e-11 3 4.568624544294338e+00 4.568624544293810e+00 5.28466e-13 1.06771e-10 * ----------------------------------------------------------------------------------------------------- 27 Ga 1 -2.084200450943066e+00 -2.084200450942967e+00 9.85878e-14 2.73692e-11 2 -2.066379491114226e+00 -2.066379491115924e+00 1.69864e-12 8.70193e-12 3 -1.375723815069224e+00 -1.375723815069805e+00 5.80869e-13 2.10845e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.170421033661107e-01 1.170421033661672e-01 5.65936e-14 1.98074e-11 2 -5.440896993314112e-01 -5.440896993320982e-01 6.87006e-13 4.46521e-12 3 4.525478846118030e-01 4.525478846136446e-01 1.84164e-12 8.70065e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -3.453508095281595e+00 -3.453508095282607e+00 1.01208e-12 2.35909e-11 2 3.559129414436974e+00 3.559129414435183e+00 1.79146e-12 1.72879e-11 3 3.942597228943777e+00 3.942597228944436e+00 6.58140e-13 6.94600e-12 ----------------------------------------------------------------------------------------------------- 30 As 1 1.287732518992608e+00 1.287732518993540e+00 9.32143e-13 6.96709e-12 2 3.797079987363015e+00 3.797079987360767e+00 2.24798e-12 7.68230e-12 3 1.095261631367760e+00 1.095261631368193e+00 4.32543e-13 4.81961e-11 ----------------------------------------------------------------------------------------------------- 31 As 1 6.225308245125343e-01 6.225308245133504e-01 8.16125e-13 2.96623e-11 2 -1.435046477508058e+00 -1.435046477507498e+00 5.60663e-13 6.70530e-12 3 7.465853295646341e-01 7.465853295602075e-01 4.42657e-12 5.02037e-11 ----------------------------------------------------------------------------------------------------- 32 As 1 6.502019026995797e-01 6.502019026991577e-01 4.21996e-13 9.49403e-11 2 2.381070927528255e+00 2.381070927525869e+00 2.38609e-12 1.07669e-11 3 6.411444494835488e-01 6.411444494844641e-01 9.15379e-13 1.67678e-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 dicontinuities. Maximum error obtained for particle = 15, direction = 2: |F_model - F_numer| error = --------------------------------- = 5.25667e-10 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.41023e-10 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 6.41023e-10 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. 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.