!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AlbeNordlundNord_2002_GaAs__MO_799020228312_002 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 = 4.12642765045166 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 1.199132094185161e+00 1.199132094185984e+00 8.22897e-13 4.98490e-12 2 1.123784554028151e+00 1.123784554029602e+00 1.45084e-12 3.53029e-12 3 1.169128159766738e+00 1.169128159769603e+00 2.86504e-12 3.49187e-12 ----------------------------------------------------------------------------------------------------- 2 As 1 -4.515790234504909e-01 -4.515790234432913e-01 7.19957e-12 1.66976e-11 2 -7.053583140682014e-01 -7.053583140650017e-01 3.19966e-12 8.87590e-12 3 5.659854345779337e-01 5.659854345769435e-01 9.90208e-13 1.00955e-10 ----------------------------------------------------------------------------------------------------- 3 As 1 -7.500305792432064e-01 -7.500305792491967e-01 5.99032e-12 3.37027e-11 2 6.767506896549709e-01 6.767506896550590e-01 8.81517e-14 1.43836e-11 3 -5.056364417841792e-01 -5.056364417867455e-01 2.56628e-12 4.09657e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 5.891465456264202e-01 5.891465456231078e-01 3.31246e-12 6.26492e-11 2 -6.163112806306383e-01 -6.163112806354473e-01 4.80893e-12 2.10330e-11 3 -4.295044779451415e-01 -4.295044779380975e-01 7.04392e-12 1.48448e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 1.654448305803893e-01 1.654448305799289e-01 4.60354e-13 9.58944e-12 2 1.255603365860375e+00 1.255603365857395e+00 2.97962e-12 1.44944e-11 3 7.469806428737881e-01 7.469806428725074e-01 1.28064e-12 2.08960e-11 ----------------------------------------------------------------------------------------------------- 6 As 1 -9.895448046276655e-01 -9.895448046258857e-01 1.77980e-12 4.86478e-12 2 -4.037809818594542e-01 -4.037809818599397e-01 4.85501e-13 1.56011e-11 3 1.033611516421720e+00 1.033611516424283e+00 2.56328e-12 7.68741e-12 ----------------------------------------------------------------------------------------------------- 7 As 1 -3.244869730907836e-01 -3.244869730910237e-01 2.40086e-13 1.83270e-12 2 4.412710104514770e-01 4.412710104472158e-01 4.26115e-12 2.90916e-11 3 -3.052019177326792e-01 -3.052019177256513e-01 7.02793e-12 1.23832e-11 ----------------------------------------------------------------------------------------------------- 8 As 1 4.293819178655264e-03 4.293819174471915e-03 4.18335e-12 8.11500e-12 2 -4.267593526606742e-01 -4.267593526616775e-01 1.00325e-12 4.71435e-11 3 -3.159358009720992e-01 -3.159358009675218e-01 4.57734e-12 3.96922e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 7.164326382781491e-01 7.164326382777909e-01 3.58158e-13 1.76088e-11 2 4.309968268133421e-01 4.309968268145211e-01 1.17900e-12 5.39378e-11 3 1.356432435838123e+00 1.356432435838310e+00 1.86740e-13 1.10931e-11 ----------------------------------------------------------------------------------------------------- 10 As 1 -9.507888220647756e-01 -9.507888220659115e-01 1.13598e-12 1.94686e-11 2 -5.793664993585389e-01 -5.793664993598577e-01 1.31883e-12 2.29836e-11 3 -1.596418362417164e-02 -1.596418362483102e-02 6.59382e-13 1.70084e-11 ----------------------------------------------------------------------------------------------------- 11 As 1 -4.932990074322864e-01 -4.932990074306970e-01 1.58934e-12 1.15192e-11 2 6.908358771309348e-02 6.908358771282730e-02 2.66176e-13 3.54546e-11 3 -2.308828764663546e-01 -2.308828764690248e-01 2.67023e-12 7.53075e-12 ----------------------------------------------------------------------------------------------------- 12 As 1 8.538862206973110e-01 8.538862206979149e-01 6.03850e-13 5.93614e-12 2 -1.142536494355913e+00 -1.142536494358795e+00 2.88214e-12 2.37712e-11 3 -2.901016606977468e-01 -2.901016606978602e-01 1.13409e-13 7.15178e-12 ----------------------------------------------------------------------------------------------------- 13 As 1 -2.993364034697857e-01 -2.993364034739603e-01 4.17461e-12 9.77551e-12 2 -2.754626127058635e-01 -2.754626127008232e-01 5.04025e-12 3.43698e-11 3 -1.452389735328037e+00 -1.452389735331391e+00 3.35354e-12 1.29523e-11 ----------------------------------------------------------------------------------------------------- 14 As 1 -8.026208044866858e-01 -8.026208044874451e-01 7.59282e-13 2.70683e-12 2 -7.845177713882049e-01 -7.845177713901320e-01 1.92713e-12 5.54790e-12 3 5.908897962639483e-01 5.908897962638229e-01 1.25455e-13 1.45567e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 9.748458997440320e-01 9.748458997388578e-01 5.17419e-12 2.27950e-11 2 4.596813346899294e-01 4.596813346926162e-01 2.68680e-12 1.48876e-11 3 8.884864468264766e-01 8.884864468263534e-01 1.23235e-13 7.26714e-11 ----------------------------------------------------------------------------------------------------- 16 As 1 4.985570986039659e-01 4.985570986016417e-01 2.32420e-12 4.57928e-11 2 4.991135500216852e-01 4.991135500188045e-01 2.88070e-12 1.82347e-11 3 6.985099697717135e-01 6.985099697658629e-01 5.85065e-12 3.04887e-11 ----------------------------------------------------------------------------------------------------- 17 As 1 1.390405247279017e+00 1.390405247276638e+00 2.37899e-12 1.75939e-11 2 9.411994593252608e-01 9.411994593318564e-01 6.59561e-12 2.57790e-11 3 3.111618935933984e-01 3.111618935963246e-01 2.92621e-12 2.23943e-12 ----------------------------------------------------------------------------------------------------- 18 As 1 -3.296629535058787e-01 -3.296629535042019e-01 1.67677e-12 1.02472e-09 * 2 -6.131920327231825e-01 -6.131920327277297e-01 4.54725e-12 1.45615e-11 3 3.586175493894199e-01 3.586175493884887e-01 9.31200e-13 7.31828e-11 ----------------------------------------------------------------------------------------------------- 19 As 1 -3.984387238367740e-01 -3.984387238324344e-01 4.33958e-12 1.27821e-11 2 1.458297473429471e+00 1.458297473431342e+00 1.87139e-12 5.71425e-10 * 3 -5.588590470574402e-01 -5.588590470622060e-01 4.76585e-12 1.15766e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 9.555971769574191e-01 9.555971769526576e-01 4.76152e-12 3.33239e-11 2 -7.090028882515411e-01 -7.090028882530774e-01 1.53633e-12 1.01514e-11 3 -1.030619926871925e+00 -1.030619926869198e+00 2.72671e-12 2.03135e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 3.094736335569589e-01 3.094736335545116e-01 2.44732e-12 4.04651e-11 2 5.408386968414907e-01 5.408386968500770e-01 8.58635e-12 5.85757e-11 3 5.042650837433832e-01 5.042650837489628e-01 5.57965e-12 1.51841e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 -4.173270097176194e-01 -4.173270097174554e-01 1.63980e-13 4.43356e-12 2 -4.665022095118619e-01 -4.665022095028718e-01 8.99014e-12 7.24023e-11 3 5.738355098789326e-01 5.738355098780827e-01 8.49876e-13 6.16802e-11 ----------------------------------------------------------------------------------------------------- 23 As 1 -1.346263713440942e+00 -1.346263713445383e+00 4.44111e-12 2.42331e-11 2 9.106175403003953e-01 9.106175402997062e-01 6.89115e-13 4.11333e-11 3 -1.271646715431633e+00 -1.271646715438568e+00 6.93512e-12 1.27638e-11 ----------------------------------------------------------------------------------------------------- 24 As 1 4.204412950096428e-01 4.204412950252138e-01 1.55710e-11 2.26564e-10 * 2 -6.160234751218449e-01 -6.160234751470930e-01 2.52481e-11 7.81240e-11 3 -7.528106458860919e-01 -7.528106459052537e-01 1.91618e-11 2.31337e-11 ----------------------------------------------------------------------------------------------------- 25 As 1 1.856972916596763e-01 1.856972916736856e-01 1.40094e-11 1.57702e-11 2 4.754609508030031e-01 4.754609508003119e-01 2.69118e-12 2.19802e-12 3 -2.679971857464598e-01 -2.679971857456673e-01 7.92422e-13 2.28297e-10 * ----------------------------------------------------------------------------------------------------- 26 As 1 -4.342119377414295e-01 -4.342119377223440e-01 1.90855e-11 3.01557e-11 2 -4.227697074845650e-01 -4.227697074893333e-01 4.76835e-12 9.79030e-11 3 3.341137197692700e-01 3.341137197619136e-01 7.35645e-12 2.62427e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 2.566050970564210e-01 2.566050970431012e-01 1.33198e-11 1.55720e-10 * 2 -2.400882920913915e-01 -2.400882921116471e-01 2.02556e-11 4.58183e-11 3 -1.701036692939832e-01 -1.701036692910442e-01 2.93898e-12 2.03273e-10 * ----------------------------------------------------------------------------------------------------- 28 As 1 6.483430232831643e-01 6.483430232825433e-01 6.20948e-13 1.00293e-11 2 -3.239287691330232e-01 -3.239287691386584e-01 5.63527e-12 3.13955e-11 3 -6.362141509366354e-01 -6.362141509373208e-01 6.85452e-13 1.33948e-12 ----------------------------------------------------------------------------------------------------- 29 As 1 4.318722189312300e-01 4.318722189248957e-01 6.33427e-12 3.57542e-11 2 4.142580491918777e-01 4.142580491908467e-01 1.03101e-12 1.08292e-09 * 3 4.985199199101972e-01 4.985199199122189e-01 2.02172e-12 7.45194e-11 ----------------------------------------------------------------------------------------------------- 30 As 1 -7.556172685217171e-01 -7.556172685149101e-01 6.80700e-12 1.56450e-11 2 -1.206425243588641e+00 -1.206425243579229e+00 9.41158e-12 1.87839e-11 3 4.579416226912745e-01 4.579416226859287e-01 5.34578e-12 1.41766e-11 ----------------------------------------------------------------------------------------------------- 31 As 1 -9.030365157928101e-01 -9.030365157967724e-01 3.96227e-12 1.60273e-10 * 2 3.591734868800666e-01 3.591734868761347e-01 3.93191e-12 8.21498e-12 3 -1.152271259506725e+00 -1.152271259507479e+00 7.54286e-13 7.84699e-11 ----------------------------------------------------------------------------------------------------- 32 As 1 4.607040979524302e-02 4.607040978861542e-02 6.62760e-12 4.81871e-11 2 -5.241046510710455e-01 -5.241046510519194e-01 1.91261e-11 3.80792e-11 3 -7.023400060350156e-01 -7.023400060352789e-01 2.63345e-13 7.70073e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 9.74272e-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 = Ga | a0 = 4.063593864440918 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 1.915982430001414e+00 1.915982430005440e+00 4.02611e-12 4.77973e-12 2 2.042795333593096e-01 2.042795333590379e-01 2.71672e-13 3.38776e-12 3 2.216125465452225e+00 2.216125465453692e+00 1.46771e-12 1.48765e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 1.027254078534020e+00 1.027254078528578e+00 5.44143e-12 2.67117e-11 2 2.633006811247912e-02 2.633006810936851e-02 3.11061e-12 3.66865e-11 3 2.191028267117660e+00 2.191028267119460e+00 1.79945e-12 3.28262e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 1.239514399482848e-01 1.239514399428988e-01 5.38602e-12 1.37741e-10 2 1.872126132507582e+00 1.872126132503419e+00 4.16289e-12 2.22689e-11 3 -4.403180388068250e+00 -4.403180388057292e+00 1.09583e-11 1.29830e-10 ----------------------------------------------------------------------------------------------------- 4 Ga 1 1.730782133909790e+00 1.730782133911638e+00 1.84874e-12 2.15450e-11 2 2.085800189286308e+00 2.085800189283697e+00 2.61080e-12 1.19438e-11 3 -1.543049634515181e-01 -1.543049634539051e-01 2.38706e-12 4.11766e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 -3.964437192392380e-01 -3.964437192372953e-01 1.94272e-12 6.04877e-12 2 5.467712936046673e+00 5.467712936042739e+00 3.93374e-12 5.11013e-11 3 7.077847852293152e+00 7.077847852285799e+00 7.35323e-12 7.19957e-12 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -3.463453582439695e+00 -3.463453582440583e+00 8.87734e-13 2.38636e-11 2 1.473223592664083e+00 1.473223592661022e+00 3.06044e-12 3.97398e-11 3 4.403898093780810e+00 4.403898093780469e+00 3.40172e-13 9.59952e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -2.950613584748699e+00 -2.950613584755120e+00 6.42197e-12 1.05819e-10 2 1.331197051323022e+00 1.331197051318306e+00 4.71578e-12 2.61886e-11 3 -3.748847292546139e+00 -3.748847292541667e+00 4.47153e-12 7.09730e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -1.351369845517067e-01 -1.351369845558569e-01 4.15021e-12 1.29588e-11 2 -2.965229533674770e+00 -2.965229533675330e+00 5.60441e-13 2.39808e-11 3 -2.441398750734672e+00 -2.441398750719718e+00 1.49534e-11 1.01801e-10 ----------------------------------------------------------------------------------------------------- 9 Ga 1 4.219107692443680e+00 4.219107692445681e+00 2.00018e-12 1.45675e-10 2 -1.021305920939507e+00 -1.021305920940283e+00 7.75602e-13 1.40664e-10 3 4.641390312058315e+00 4.641390312059550e+00 1.23546e-12 3.13172e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 3.442171176744899e-02 3.442171176910221e-02 1.65323e-12 7.30031e-11 2 -7.226106069428622e-01 -7.226106069392957e-01 3.56648e-12 8.12547e-11 3 2.848167325574928e+00 2.848167325580050e+00 5.12212e-12 3.29572e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -2.085298785718567e+00 -2.085298785717197e+00 1.37090e-12 2.15535e-10 2 -1.286780344621999e+00 -1.286780344630565e+00 8.56537e-12 2.01968e-10 3 -2.173599942767534e+00 -2.173599942762419e+00 5.11458e-12 4.74714e-05 * ----------------------------------------------------------------------------------------------------- 12 Ga 1 1.075997647704646e+00 1.075997647703314e+00 1.33116e-12 2.28586e-11 2 -2.167613451878254e+00 -2.167613451873184e+00 5.06972e-12 7.36272e-10 * 3 -1.960678971136772e+00 -1.960678971137097e+00 3.25739e-13 3.47706e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 1.788867316427326e+00 1.788867316425720e+00 1.60583e-12 1.04393e-10 2 -2.289723448109329e+00 -2.289723448105219e+00 4.11005e-12 2.28299e-10 3 6.324110406850166e-01 6.324110407104843e-01 2.54676e-11 2.72958e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 2.994399236641386e-01 2.994399236652964e-01 1.15780e-12 3.78518e-11 2 1.246815467771232e+00 1.246815467770435e+00 7.96474e-13 6.37312e-12 3 -1.751914635464538e+00 -1.751914635463238e+00 1.29918e-12 3.22453e-12 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -2.736342022870511e-01 -2.736342022859987e-01 1.05244e-12 4.23663e-11 2 -3.867095599426464e+00 -3.867095599413142e+00 1.33227e-11 8.08948e-11 3 4.322044675267864e-01 4.322044675205841e-01 6.20237e-12 1.14026e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -1.587378374822330e-01 -1.587378374880883e-01 5.85523e-12 6.58249e-11 2 -1.391538591178937e-01 -1.391538591204382e-01 2.54449e-12 3.89518e-10 * 3 8.760416883005743e-01 8.760416883077091e-01 7.13485e-12 2.36134e-05 * ----------------------------------------------------------------------------------------------------- 17 Ga 1 1.596485268491300e+00 1.596485268492712e+00 1.41132e-12 6.55960e-11 2 4.106897444675184e+00 4.106897444670927e+00 4.25704e-12 7.17328e-11 3 4.263976922871793e+00 4.263976922888562e+00 1.67697e-11 5.34346e-11 ----------------------------------------------------------------------------------------------------- 18 Ga 1 2.010419107573953e+00 2.010419107595300e+00 2.13465e-11 1.37261e-10 2 -7.165712620118844e-01 -7.165712620171283e-01 5.24392e-12 1.19409e-11 3 1.695576882080462e+00 1.695576882078152e+00 2.30904e-12 7.72094e-12 ----------------------------------------------------------------------------------------------------- 19 Ga 1 4.182001973670261e+00 4.182001973669867e+00 3.94351e-13 3.15286e-11 2 2.989153457720709e+00 2.989153457709473e+00 1.12359e-11 2.43299e-11 3 -5.862529107795168e+00 -5.862529107782484e+00 1.26841e-11 1.62575e-10 ----------------------------------------------------------------------------------------------------- 20 Ga 1 1.352050627274822e+00 1.352050627278809e+00 3.98748e-12 5.25953e-11 2 -2.958158573436597e+00 -2.958158573437844e+00 1.24700e-12 2.84048e-11 3 -3.006810949205086e+00 -3.006810949215661e+00 1.05751e-11 5.36158e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -1.789857000854331e+00 -1.789857000857056e+00 2.72515e-12 4.03904e-11 2 2.602133228136070e+00 2.602133228130401e+00 5.66880e-12 4.59970e-11 3 5.572119870551102e+00 5.572119870537265e+00 1.38369e-11 1.74892e-10 ----------------------------------------------------------------------------------------------------- 22 Ga 1 -4.600664770696776e+00 -4.600664770710606e+00 1.38298e-11 2.80460e-11 2 7.745968230432302e-01 7.745968230382384e-01 4.99178e-12 5.39024e-12 3 3.588346970174051e+00 3.588346970174172e+00 1.20792e-13 3.93676e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -4.186928773562037e+00 -4.186928773560895e+00 1.14131e-12 4.88178e-11 2 6.379397160794267e+00 6.379397160795551e+00 1.28431e-12 1.51469e-10 3 -6.333214059927897e+00 -6.333214059932594e+00 4.69669e-12 4.18039e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 1.220879701020865e+00 1.220879701026326e+00 5.46052e-12 7.70009e-11 2 -4.067621274872396e+00 -4.067621274860524e+00 1.18723e-11 1.38107e-10 3 -1.611307149994387e+00 -1.611307149986586e+00 7.80065e-12 3.27824e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.005951426964695e+00 -1.005951426966643e+00 1.94733e-12 1.34555e-11 2 8.320541353238060e-01 8.320541353246880e-01 8.81961e-13 3.91593e-11 3 -1.018918440245289e+00 -1.018918440243826e+00 1.46261e-12 4.41427e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -2.629337157286794e+00 -2.629337157289721e+00 2.92655e-12 8.49858e-11 2 1.382447423496714e-01 1.382447423388832e-01 1.07881e-11 2.54234e-05 * 3 2.353151981845350e+00 2.353151981847314e+00 1.96332e-12 6.88400e-11 ----------------------------------------------------------------------------------------------------- 27 Ga 1 -5.913381075781365e-02 -5.913381075546747e-02 2.34619e-12 6.06961e-11 2 2.271332106128354e+00 2.271332106119150e+00 9.20464e-12 1.32011e-10 3 5.698157424324523e-01 5.698157424373557e-01 4.90341e-12 6.94134e-12 ----------------------------------------------------------------------------------------------------- 28 Ga 1 4.685872179362702e+00 4.685872179359141e+00 3.56160e-12 1.35625e-11 2 -3.210044354395107e+00 -3.210044354396762e+00 1.65512e-12 2.95994e-11 3 -4.436099271016919e+00 -4.436099271017513e+00 5.94191e-13 8.06182e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 1.797971765796265e+00 1.797971765797701e+00 1.43663e-12 4.32046e-11 2 -1.931555279706915e+00 -1.931555279702906e+00 4.00924e-12 2.03015e-11 3 -1.360560785110446e+00 -1.360560785092704e+00 1.77423e-11 9.59604e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -1.545300684568023e+00 -1.545300684571822e+00 3.79852e-12 2.66247e-11 2 4.613816169214615e-01 4.613816169214510e-01 1.05471e-14 1.31606e-12 3 -1.303256578370466e+00 -1.303256578373992e+00 3.52607e-12 8.29619e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -2.780585075321376e+00 -2.780585075319647e+00 1.72884e-12 3.40066e-11 2 -2.418791076409557e+00 -2.418791076409597e+00 4.04121e-14 1.00643e-10 3 -7.018182928934449e-01 -7.018182928929187e-01 5.26135e-13 4.40327e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -1.000407601111855e+00 -1.000407601111737e+00 1.18350e-13 1.69416e-11 2 -4.500421100619902e+00 -4.500421100615823e+00 4.07852e-12 2.22924e-11 3 -1.093663304016159e+00 -1.093663304019781e+00 3.62199e-12 2.46658e-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 = 2, direction = 2: |F_model - F_numer| error = ----------------------- = 1.18139e-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. MIXED STRUCTURE -- Species = As Ga | a0 = 4.4536280315751355 | (Configuration in file "config-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 9.942058888515746e-01 9.942058888510824e-01 4.92162e-13 1.26176e-11 2 2.306432948342438e+00 2.306432948341476e+00 9.61009e-13 3.01807e-11 3 9.715062000480124e-01 9.715062000484365e-01 4.24105e-13 1.09632e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -1.865858047651291e+00 -1.865858047651215e+00 7.59393e-14 2.53761e-11 2 -3.032107677794526e-01 -3.032107677786224e-01 8.30114e-13 1.20672e-11 3 3.154517968612027e-01 3.154517968619500e-01 7.47291e-13 7.05458e-12 ----------------------------------------------------------------------------------------------------- 3 As 1 -1.655926791385914e+00 -1.655926791383191e+00 2.72271e-12 7.31399e-11 * 2 -2.041822203101004e-01 -2.041822203112826e-01 1.18211e-12 2.31381e-11 3 4.522450238812132e-01 4.522450238800146e-01 1.19860e-12 1.63136e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 3.879800651774679e-01 3.879800651773021e-01 1.65812e-13 1.93231e-11 2 -7.522186159380733e-01 -7.522186159387543e-01 6.81011e-13 2.07027e-11 3 -2.299177952176034e-01 -2.299177952161090e-01 1.49444e-12 2.68519e-12 ----------------------------------------------------------------------------------------------------- 5 Ga 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -2.585026008428069e+00 -2.585026008426867e+00 1.20215e-12 9.22329e-12 2 2.289885735193092e+00 2.289885735196788e+00 3.69615e-12 1.38036e-11 3 1.061364492703982e-01 1.061364492718095e-01 1.41126e-12 3.03346e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -7.472349961137201e-01 -7.472349961133596e-01 3.60489e-13 2.46680e-12 2 -4.239099925212982e-02 -4.239099925082967e-02 1.30015e-12 1.15719e-11 3 6.318085025434770e-01 6.318085025453840e-01 1.90703e-12 5.89784e-12 ----------------------------------------------------------------------------------------------------- 8 As 1 -4.394299513952300e-01 -4.394299513956897e-01 4.59743e-13 1.14034e-11 2 4.456742296106439e+00 4.456742296106158e+00 2.81553e-13 6.18705e-12 3 -2.724540460344566e+00 -2.724540460345233e+00 6.67466e-13 1.69735e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 8.293288009709678e-01 8.293288009729404e-01 1.97253e-12 1.47888e-11 2 -7.426348087687635e-01 -7.426348087681152e-01 6.48370e-13 2.07168e-12 3 1.915042254526747e-01 1.915042254524962e-01 1.78579e-13 8.53353e-12 ----------------------------------------------------------------------------------------------------- 10 Ga 1 2.119487281338277e+00 2.119487281338332e+00 5.41789e-14 2.00133e-11 2 -1.152243230030130e+00 -1.152243230030596e+00 4.66738e-13 9.67648e-12 3 3.221158920726582e+00 3.221158920728865e+00 2.28306e-12 2.56288e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 1.181764313626289e+00 1.181764313612381e+00 1.39080e-11 1.45606e-04 * 2 1.197974501551880e+00 1.197974501547660e+00 4.22040e-12 2.03870e-11 3 -1.538156103829977e+00 -1.538156103831845e+00 1.86784e-12 4.52947e-11 ----------------------------------------------------------------------------------------------------- 12 As 1 3.422386240401390e-01 3.422386240422343e-01 2.09532e-12 6.72989e-12 2 -7.126930139204820e-01 -7.126930139200688e-01 4.13225e-13 1.08338e-11 3 3.111911874082096e-01 3.111911874081856e-01 2.39253e-14 2.00245e-12 ----------------------------------------------------------------------------------------------------- 13 Ga 1 2.555688481952450e+00 2.555688481949745e+00 2.70584e-12 1.60919e-10 * 2 -3.061437499945644e+00 -3.061437499938073e+00 7.57128e-12 1.22243e-10 * 3 9.996692541148782e-01 9.996692541160120e-01 1.13387e-12 4.25157e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -1.990865098377277e+00 -1.990865098377523e+00 2.46470e-13 7.53309e-12 2 1.168278745608793e-01 1.168278745609262e-01 4.69763e-14 5.92998e-13 3 2.001743126601363e+00 2.001743126602574e+00 1.21059e-12 1.78622e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -4.815345091997812e-01 -4.815345092014627e-01 1.68149e-12 3.54894e-12 2 -1.734701961945352e-01 -1.734701961945170e-01 1.81521e-14 6.03928e-12 3 1.468710797499906e+00 1.468710797499053e+00 8.53095e-13 8.33622e-12 ----------------------------------------------------------------------------------------------------- 16 As 1 -1.184864943107524e+00 -1.184864943104919e+00 2.60481e-12 3.08849e-11 2 -1.995456976501004e+00 -1.995456976498288e+00 2.71627e-12 2.55085e-11 3 -3.650530119736853e+00 -3.650530119735139e+00 1.71463e-12 4.37295e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 2.038231002167471e+00 2.038231002167283e+00 1.88294e-13 2.58757e-11 2 -5.294479300577238e-01 -5.294479300577658e-01 4.19664e-14 1.83251e-11 3 1.295587412218619e+00 1.295587412221354e+00 2.73559e-12 1.78280e-11 ----------------------------------------------------------------------------------------------------- 18 As 1 -2.119599979676261e+00 -2.119599979673177e+00 3.08464e-12 2.00733e-11 2 -6.815982551129496e-01 -6.815982551135601e-01 6.10512e-13 4.38466e-11 3 -8.616534108856949e-02 -8.616534108757001e-02 9.99478e-13 2.84803e-11 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -4.012686910349019e-01 -4.012686910355031e-01 6.01241e-13 2.79667e-11 2 1.635231284741040e+00 1.635231284741242e+00 2.02949e-13 8.43450e-11 * 3 -1.213313957317433e+00 -1.213313957321611e+00 4.17733e-12 7.39164e-12 ----------------------------------------------------------------------------------------------------- 20 As 1 4.655679613041165e-01 4.655679613040117e-01 1.04805e-13 3.55793e-12 2 3.520359592024266e-01 3.520359592032307e-01 8.04079e-13 5.55833e-12 3 -1.371062378266849e+00 -1.371062378267835e+00 9.85434e-13 3.58891e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 6.780261212756429e-01 6.780261212760879e-01 4.44977e-13 3.64353e-12 2 -3.235874871373593e+00 -3.235874871370322e+00 3.27072e-12 1.15721e-11 3 1.802646600030097e+00 1.802646600036302e+00 6.20504e-12 1.82714e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 2.080773150441245e+00 2.080773150442784e+00 1.53877e-12 6.54152e-11 2 2.676523559757985e+00 2.676523559759107e+00 1.12177e-12 3.35025e-11 3 7.730066299846154e-01 7.730066299857151e-01 1.09968e-12 3.70914e-12 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -6.749507870075047e-01 -6.749507870072632e-01 2.41474e-13 7.63434e-12 2 5.184392888721371e-01 5.184392888740482e-01 1.91114e-12 4.90386e-13 3 -1.067251337527974e+00 -1.067251337528078e+00 1.03917e-13 1.47569e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -9.138148050545819e-01 -9.138148050574663e-01 2.88436e-12 1.82310e-12 2 -2.062593056829274e+00 -2.062593056827514e+00 1.75948e-12 1.51519e-11 3 -2.324660975928018e-01 -2.324660975924738e-01 3.28015e-13 8.14523e-12 ----------------------------------------------------------------------------------------------------- 25 As 1 1.773434449430358e-01 1.773434449427692e-01 2.66592e-13 1.07202e-11 2 8.376193183365074e-01 8.376193183361458e-01 3.61600e-13 1.21103e-11 3 5.712671051078282e-01 5.712671051071136e-01 7.14540e-13 1.41545e-11 ----------------------------------------------------------------------------------------------------- 26 As 1 -1.246065944278081e+00 -1.246065944277743e+00 3.37952e-13 1.82780e-11 2 -7.671224420226578e-01 -7.671224420207110e-01 1.94678e-12 2.98006e-12 3 -1.198531331741284e-01 -1.198531331745006e-01 3.72286e-13 2.68247e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 -1.102806295257810e+00 -1.102806295258232e+00 4.21663e-13 5.08704e-13 2 6.127526472601502e-01 6.127526472599290e-01 2.21267e-13 8.73779e-12 3 9.395970582487758e-01 9.395970582492273e-01 4.51528e-13 1.98810e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -8.505168466072666e-02 -8.505168465980444e-02 9.22221e-13 1.84208e-11 2 -6.477622741960650e-01 -6.477622741967443e-01 6.79234e-13 4.66172e-12 3 -6.771154022474032e-01 -6.771154022469882e-01 4.15001e-13 1.86202e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 3.075152688941464e+00 3.075152688945365e+00 3.90132e-12 1.63403e-11 2 1.421973592281120e+00 1.421973592278376e+00 2.74358e-12 1.49443e-11 3 -2.481871858846223e+00 -2.481871858847296e+00 1.07292e-12 4.17804e-11 ----------------------------------------------------------------------------------------------------- 30 As 1 -3.518931615025140e-01 -3.518931615020802e-01 4.33820e-13 1.60084e-11 2 -7.253847108985906e-01 -7.253847108925213e-01 6.06926e-12 5.95979e-12 3 1.860311080105685e+00 1.860311080105475e+00 2.10942e-13 1.66440e-11 ----------------------------------------------------------------------------------------------------- 31 As 1 -3.460343063352925e-01 -3.460343063369525e-01 1.66001e-12 7.63734e-12 2 -5.097080516481779e-01 -5.097080516492107e-01 1.03284e-12 9.61076e-12 3 -1.247724648184815e+00 -1.247724648185790e+00 9.75664e-13 2.01374e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 1.266438175436334e+00 1.266438175437263e+00 9.29257e-13 6.42686e-12 2 -1.230090854267319e-01 -1.230090854273118e-01 5.79842e-13 1.57677e-12 3 -1.273572736728320e+00 -1.273572736727111e+00 1.20925e-12 1.58384e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 3.06704e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.74272e-10 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 9.74272e-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.