!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_004 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 8.22453e-13 4.98468e-12 2 1.123784554028151e+00 1.123784554029602e+00 1.45084e-12 3.52962e-12 3 1.169128159766738e+00 1.169128159769604e+00 2.86637e-12 3.49187e-12 ----------------------------------------------------------------------------------------------------- 2 As 1 -4.515790234504909e-01 -4.515790234432915e-01 7.19935e-12 1.66978e-11 2 -7.053583140682014e-01 -7.053583140650020e-01 3.19933e-12 8.87657e-12 3 5.659854345779337e-01 5.659854345769437e-01 9.89986e-13 1.00955e-10 ----------------------------------------------------------------------------------------------------- 3 As 1 -7.500305792432064e-01 -7.500305792491972e-01 5.99087e-12 3.37027e-11 2 6.767506896549709e-01 6.767506896550600e-01 8.91509e-14 1.43831e-11 3 -5.056364417841792e-01 -5.056364417867458e-01 2.56661e-12 4.09661e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 5.891465456264202e-01 5.891465456231075e-01 3.31268e-12 6.26492e-11 2 -6.163112806306383e-01 -6.163112806354470e-01 4.80871e-12 2.10330e-11 3 -4.295044779451415e-01 -4.295044779380978e-01 7.04370e-12 1.48448e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 1.654448305803893e-01 1.654448305799290e-01 4.60215e-13 9.58952e-12 2 1.255603365860375e+00 1.255603365857396e+00 2.97873e-12 1.44948e-11 3 7.469806428737881e-01 7.469806428725080e-01 1.28009e-12 2.08963e-11 ----------------------------------------------------------------------------------------------------- 6 As 1 -9.895448046276655e-01 -9.895448046258863e-01 1.77913e-12 4.86478e-12 2 -4.037809818594542e-01 -4.037809818599399e-01 4.85723e-13 1.56012e-11 3 1.033611516421720e+00 1.033611516424283e+00 2.56284e-12 7.68807e-12 ----------------------------------------------------------------------------------------------------- 7 As 1 -3.244869730907836e-01 -3.244869730910239e-01 2.40252e-13 1.83253e-12 2 4.412710104514770e-01 4.412710104472162e-01 4.26081e-12 2.90915e-11 3 -3.052019177326792e-01 -3.052019177256515e-01 7.02777e-12 1.23833e-11 ----------------------------------------------------------------------------------------------------- 8 As 1 4.293819178655264e-03 4.293819174471919e-03 4.18335e-12 8.11500e-12 2 -4.267593526606742e-01 -4.267593526616773e-01 1.00309e-12 4.71435e-11 3 -3.159358009720992e-01 -3.159358009675221e-01 4.57712e-12 3.96921e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 7.164326382781491e-01 7.164326382777912e-01 3.57825e-13 1.76087e-11 2 4.309968268133421e-01 4.309968268145213e-01 1.17928e-12 5.39380e-11 3 1.356432435838123e+00 1.356432435838310e+00 1.86295e-13 1.10936e-11 ----------------------------------------------------------------------------------------------------- 10 As 1 -9.507888220647756e-01 -9.507888220659110e-01 1.13543e-12 1.94684e-11 2 -5.793664993585389e-01 -5.793664993598578e-01 1.31894e-12 2.29828e-11 3 -1.596418362417164e-02 -1.596418362483101e-02 6.59372e-13 1.70084e-11 ----------------------------------------------------------------------------------------------------- 11 As 1 -4.932990074322864e-01 -4.932990074306974e-01 1.58901e-12 1.15192e-11 2 6.908358771309348e-02 6.908358771282733e-02 2.66148e-13 3.54547e-11 3 -2.308828764663546e-01 -2.308828764690250e-01 2.67039e-12 7.53070e-12 ----------------------------------------------------------------------------------------------------- 12 As 1 8.538862206973110e-01 8.538862206979158e-01 6.04738e-13 5.93647e-12 2 -1.142536494355913e+00 -1.142536494358796e+00 2.88347e-12 2.37708e-11 3 -2.901016606977468e-01 -2.901016606978604e-01 1.13631e-13 7.15178e-12 ----------------------------------------------------------------------------------------------------- 13 As 1 -2.993364034697857e-01 -2.993364034739606e-01 4.17483e-12 9.77557e-12 2 -2.754626127058635e-01 -2.754626127008231e-01 5.04036e-12 3.43698e-11 3 -1.452389735328037e+00 -1.452389735331391e+00 3.35443e-12 1.29532e-11 ----------------------------------------------------------------------------------------------------- 14 As 1 -8.026208044866858e-01 -8.026208044874455e-01 7.59726e-13 2.70628e-12 2 -7.845177713882049e-01 -7.845177713901326e-01 1.92768e-12 5.54778e-12 3 5.908897962639483e-01 5.908897962638233e-01 1.25011e-13 1.45561e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 9.748458997440320e-01 9.748458997388575e-01 5.17453e-12 2.27951e-11 2 4.596813346899294e-01 4.596813346926160e-01 2.68657e-12 1.48875e-11 3 8.884864468264766e-01 8.884864468263529e-01 1.23679e-13 7.26714e-11 ----------------------------------------------------------------------------------------------------- 16 As 1 4.985570986039659e-01 4.985570986016420e-01 2.32386e-12 4.57928e-11 2 4.991135500216852e-01 4.991135500188043e-01 2.88092e-12 1.82348e-11 3 6.985099697717135e-01 6.985099697658635e-01 5.84999e-12 3.04884e-11 ----------------------------------------------------------------------------------------------------- 17 As 1 1.390405247279017e+00 1.390405247276639e+00 2.37788e-12 1.75928e-11 2 9.411994593252608e-01 9.411994593318560e-01 6.59517e-12 2.57790e-11 3 3.111618935933984e-01 3.111618935963245e-01 2.92610e-12 2.23943e-12 ----------------------------------------------------------------------------------------------------- 18 As 1 -3.296629535058787e-01 -3.296629535042021e-01 1.67655e-12 1.02472e-09 * 2 -6.131920327231825e-01 -6.131920327277300e-01 4.54758e-12 1.45618e-11 3 3.586175493894199e-01 3.586175493884888e-01 9.31033e-13 7.31827e-11 ----------------------------------------------------------------------------------------------------- 19 As 1 -3.984387238367740e-01 -3.984387238324348e-01 4.33925e-12 1.27818e-11 2 1.458297473429471e+00 1.458297473431343e+00 1.87250e-12 5.71425e-10 * 3 -5.588590470574402e-01 -5.588590470622057e-01 4.76552e-12 1.15766e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 9.555971769574191e-01 9.555971769526571e-01 4.76197e-12 3.33239e-11 2 -7.090028882515411e-01 -7.090028882530779e-01 1.53677e-12 1.01510e-11 3 -1.030619926871925e+00 -1.030619926869198e+00 2.72715e-12 2.03140e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 3.094736335569589e-01 3.094736335545117e-01 2.44715e-12 4.04651e-11 2 5.408386968414907e-01 5.408386968500776e-01 8.58691e-12 5.85763e-11 3 5.042650837433832e-01 5.042650837489632e-01 5.57998e-12 1.51841e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 -4.173270097176194e-01 -4.173270097174557e-01 1.63702e-13 4.43356e-12 2 -4.665022095118619e-01 -4.665022095028715e-01 8.99042e-12 7.24024e-11 3 5.738355098789326e-01 5.738355098780830e-01 8.49654e-13 6.16802e-11 ----------------------------------------------------------------------------------------------------- 23 As 1 -1.346263713440942e+00 -1.346263713445384e+00 4.44156e-12 2.42339e-11 2 9.106175403003953e-01 9.106175402997067e-01 6.88671e-13 4.11334e-11 3 -1.271646715431633e+00 -1.271646715438567e+00 6.93445e-12 1.27636e-11 ----------------------------------------------------------------------------------------------------- 24 As 1 4.204412950096428e-01 4.204412950252141e-01 1.55713e-11 2.26564e-10 * 2 -6.160234751218449e-01 -6.160234751470935e-01 2.52487e-11 7.81247e-11 3 -7.528106458860919e-01 -7.528106459052532e-01 1.91612e-11 2.31335e-11 ----------------------------------------------------------------------------------------------------- 25 As 1 1.856972916596763e-01 1.856972916736857e-01 1.40094e-11 1.57701e-11 2 4.754609508030031e-01 4.754609508003123e-01 2.69085e-12 2.19824e-12 3 -2.679971857464598e-01 -2.679971857456675e-01 7.92255e-13 2.28297e-10 * ----------------------------------------------------------------------------------------------------- 26 As 1 -4.342119377414295e-01 -4.342119377223449e-01 1.90846e-11 3.01550e-11 2 -4.227697074845650e-01 -4.227697074893336e-01 4.76863e-12 9.79030e-11 3 3.341137197692700e-01 3.341137197619138e-01 7.35623e-12 2.62425e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 2.566050970564210e-01 2.566050970431014e-01 1.33196e-11 1.55720e-10 * 2 -2.400882920913915e-01 -2.400882921116473e-01 2.02557e-11 4.58183e-11 3 -1.701036692939832e-01 -1.701036692910443e-01 2.93884e-12 2.03273e-10 * ----------------------------------------------------------------------------------------------------- 28 As 1 6.483430232831643e-01 6.483430232825430e-01 6.21281e-13 1.00291e-11 2 -3.239287691330232e-01 -3.239287691386586e-01 5.63549e-12 3.13957e-11 3 -6.362141509366354e-01 -6.362141509373205e-01 6.85119e-13 1.33948e-12 ----------------------------------------------------------------------------------------------------- 29 As 1 4.318722189312300e-01 4.318722189248960e-01 6.33399e-12 3.57542e-11 2 4.142580491918777e-01 4.142580491908469e-01 1.03084e-12 1.08292e-09 * 3 4.985199199101972e-01 4.985199199122187e-01 2.02149e-12 7.45195e-11 ----------------------------------------------------------------------------------------------------- 30 As 1 -7.556172685217171e-01 -7.556172685149097e-01 6.80733e-12 1.56446e-11 2 -1.206425243588641e+00 -1.206425243579230e+00 9.41092e-12 1.87836e-11 3 4.579416226912745e-01 4.579416226859290e-01 5.34545e-12 1.41766e-11 ----------------------------------------------------------------------------------------------------- 31 As 1 -9.030365157928101e-01 -9.030365157967729e-01 3.96283e-12 1.60273e-10 * 2 3.591734868800666e-01 3.591734868761346e-01 3.93202e-12 8.21510e-12 3 -1.152271259506725e+00 -1.152271259507478e+00 7.53619e-13 7.84699e-11 ----------------------------------------------------------------------------------------------------- 32 As 1 4.607040979524302e-02 4.607040978861545e-02 6.62757e-12 4.81871e-11 2 -5.241046510710455e-01 -5.241046510519178e-01 1.91277e-11 3.80806e-11 3 -7.023400060350156e-01 -7.023400060352794e-01 2.63789e-13 7.70140e-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 = ----------------------- = 9.74271e-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 4.02522e-12 4.77995e-12 2 2.042795333593096e-01 2.042795333590378e-01 2.71783e-13 3.38776e-12 3 2.216125465452225e+00 2.216125465453693e+00 1.46816e-12 1.48761e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 1.027254078534020e+00 1.027254078528578e+00 5.44209e-12 2.67113e-11 2 2.633006811247912e-02 2.633006810936850e-02 3.11063e-12 3.66865e-11 3 2.191028267117660e+00 2.191028267119461e+00 1.80123e-12 3.28253e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 1.239514399482848e-01 1.239514399428988e-01 5.38596e-12 1.37741e-10 2 1.872126132507582e+00 1.872126132503420e+00 4.16223e-12 2.22691e-11 3 -4.403180388068250e+00 -4.403180388057296e+00 1.09539e-11 1.29826e-10 ----------------------------------------------------------------------------------------------------- 4 Ga 1 1.730782133909790e+00 1.730782133911639e+00 1.84963e-12 2.15443e-11 2 2.085800189286308e+00 2.085800189283696e+00 2.61213e-12 1.19447e-11 3 -1.543049634515181e-01 -1.543049634539052e-01 2.38717e-12 4.11766e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 -3.964437192392380e-01 -3.964437192372958e-01 1.94228e-12 6.04899e-12 2 5.467712936046673e+00 5.467712936042736e+00 3.93641e-12 5.11022e-11 3 7.077847852293152e+00 7.077847852285803e+00 7.34879e-12 7.19780e-12 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -3.463453582439695e+00 -3.463453582440581e+00 8.85958e-13 2.38636e-11 2 1.473223592664083e+00 1.473223592661024e+00 3.05911e-12 3.97420e-11 3 4.403898093780810e+00 4.403898093780478e+00 3.31291e-13 9.59890e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -2.950613584748699e+00 -2.950613584755122e+00 6.42375e-12 1.05821e-10 2 1.331197051323022e+00 1.331197051318305e+00 4.71645e-12 2.61875e-11 3 -3.748847292546139e+00 -3.748847292541670e+00 4.46931e-12 7.09757e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -1.351369845517067e-01 -1.351369845558570e-01 4.15035e-12 1.29589e-11 2 -2.965229533674770e+00 -2.965229533675330e+00 5.59996e-13 2.39821e-11 3 -2.441398750734672e+00 -2.441398750719720e+00 1.49520e-11 1.01806e-10 ----------------------------------------------------------------------------------------------------- 9 Ga 1 4.219107692443680e+00 4.219107692445679e+00 1.99840e-12 1.45675e-10 2 -1.021305920939507e+00 -1.021305920940283e+00 7.75824e-13 1.40664e-10 3 4.641390312058315e+00 4.641390312059548e+00 1.23368e-12 3.13198e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 3.442171176744899e-02 3.442171176910222e-02 1.65323e-12 7.30031e-11 2 -7.226106069428622e-01 -7.226106069392960e-01 3.56615e-12 8.12543e-11 3 2.848167325574928e+00 2.848167325580052e+00 5.12435e-12 3.29585e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -2.085298785718567e+00 -2.085298785717198e+00 1.36957e-12 2.15534e-10 2 -1.286780344621999e+00 -1.286780344630566e+00 8.56626e-12 2.01969e-10 3 -2.173599942767534e+00 -2.173599942762418e+00 5.11591e-12 4.74714e-05 * ----------------------------------------------------------------------------------------------------- 12 Ga 1 1.075997647704646e+00 1.075997647703315e+00 1.33049e-12 2.28590e-11 2 -2.167613451878254e+00 -2.167613451873186e+00 5.06795e-12 7.36275e-10 * 3 -1.960678971136772e+00 -1.960678971137098e+00 3.26406e-13 3.47695e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 1.788867316427326e+00 1.788867316425722e+00 1.60449e-12 1.04393e-10 2 -2.289723448109329e+00 -2.289723448105221e+00 4.10783e-12 2.28299e-10 3 6.324110406850166e-01 6.324110407104847e-01 2.54681e-11 2.72961e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 2.994399236641386e-01 2.994399236652965e-01 1.15796e-12 3.78514e-11 2 1.246815467771232e+00 1.246815467770434e+00 7.97362e-13 6.37335e-12 3 -1.751914635464538e+00 -1.751914635463240e+00 1.29807e-12 3.22453e-12 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -2.736342022870511e-01 -2.736342022859985e-01 1.05260e-12 4.23663e-11 2 -3.867095599426464e+00 -3.867095599413140e+00 1.33245e-11 8.08957e-11 3 4.322044675267864e-01 4.322044675205843e-01 6.20215e-12 1.14023e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 -1.587378374822330e-01 -1.587378374880882e-01 5.85515e-12 6.58250e-11 2 -1.391538591178937e-01 -1.391538591204382e-01 2.54458e-12 3.89518e-10 * 3 8.760416883005743e-01 8.760416883077087e-01 7.13440e-12 2.36134e-05 * ----------------------------------------------------------------------------------------------------- 17 Ga 1 1.596485268491300e+00 1.596485268492713e+00 1.41243e-12 6.55960e-11 2 4.106897444675184e+00 4.106897444670925e+00 4.25882e-12 7.17337e-11 3 4.263976922871793e+00 4.263976922888560e+00 1.67670e-11 5.34364e-11 ----------------------------------------------------------------------------------------------------- 18 Ga 1 2.010419107573953e+00 2.010419107595301e+00 2.13478e-11 1.37261e-10 2 -7.165712620118844e-01 -7.165712620171280e-01 5.24358e-12 1.19408e-11 3 1.695576882080462e+00 1.695576882078154e+00 2.30793e-12 7.72094e-12 ----------------------------------------------------------------------------------------------------- 19 Ga 1 4.182001973670261e+00 4.182001973669871e+00 3.90799e-13 3.15259e-11 2 2.989153457720709e+00 2.989153457709475e+00 1.12346e-11 2.43268e-11 3 -5.862529107795168e+00 -5.862529107782487e+00 1.26805e-11 1.62573e-10 ----------------------------------------------------------------------------------------------------- 20 Ga 1 1.352050627274822e+00 1.352050627278810e+00 3.98837e-12 5.25953e-11 2 -2.958158573436597e+00 -2.958158573437843e+00 1.24611e-12 2.84057e-11 3 -3.006810949205086e+00 -3.006810949215663e+00 1.05773e-11 5.36176e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -1.789857000854331e+00 -1.789857000857058e+00 2.72626e-12 4.03908e-11 2 2.602133228136070e+00 2.602133228130404e+00 5.66658e-12 4.59983e-11 3 5.572119870551102e+00 5.572119870537271e+00 1.38316e-11 1.74894e-10 ----------------------------------------------------------------------------------------------------- 22 Ga 1 -4.600664770696776e+00 -4.600664770710604e+00 1.38280e-11 2.80460e-11 2 7.745968230432302e-01 7.745968230382380e-01 4.99223e-12 5.39047e-12 3 3.588346970174051e+00 3.588346970174173e+00 1.22569e-13 3.93667e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -4.186928773562037e+00 -4.186928773560893e+00 1.14397e-12 4.88196e-11 2 6.379397160794267e+00 6.379397160795555e+00 1.28786e-12 1.51468e-10 3 -6.333214059927897e+00 -6.333214059932597e+00 4.69935e-12 4.18048e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 1.220879701020865e+00 1.220879701026327e+00 5.46163e-12 7.70011e-11 2 -4.067621274872396e+00 -4.067621274860524e+00 1.18714e-11 1.38107e-10 3 -1.611307149994387e+00 -1.611307149986587e+00 7.79954e-12 3.27833e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.005951426964695e+00 -1.005951426966643e+00 1.94800e-12 1.34555e-11 2 8.320541353238060e-01 8.320541353246875e-01 8.81517e-13 3.91591e-11 3 -1.018918440245289e+00 -1.018918440243826e+00 1.46305e-12 4.41422e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -2.629337157286794e+00 -2.629337157289720e+00 2.92522e-12 8.49858e-11 2 1.382447423496714e-01 1.382447423389598e-01 1.07115e-11 1.65176e-10 3 2.353151981845350e+00 2.353151981847315e+00 1.96509e-12 6.88405e-11 ----------------------------------------------------------------------------------------------------- 27 Ga 1 -5.913381075781365e-02 -5.913381075546750e-02 2.34616e-12 6.06962e-11 2 2.271332106128354e+00 2.271332106119153e+00 9.20153e-12 1.32012e-10 3 5.698157424324523e-01 5.698157424373560e-01 4.90374e-12 6.94111e-12 ----------------------------------------------------------------------------------------------------- 28 Ga 1 4.685872179362702e+00 4.685872179359146e+00 3.55627e-12 1.35616e-11 2 -3.210044354395107e+00 -3.210044354396761e+00 1.65379e-12 2.95994e-11 3 -4.436099271016919e+00 -4.436099271017511e+00 5.92415e-13 8.06182e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 1.797971765796265e+00 1.797971765797703e+00 1.43796e-12 4.32041e-11 2 -1.931555279706915e+00 -1.931555279702907e+00 4.00791e-12 2.03024e-11 3 -1.360560785110446e+00 -1.360560785092703e+00 1.77429e-11 9.59604e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -1.545300684568023e+00 -1.545300684571823e+00 3.79963e-12 2.66247e-11 2 4.613816169214615e-01 4.613816169214512e-01 1.03251e-14 1.31606e-12 3 -1.303256578370466e+00 -1.303256578373992e+00 3.52562e-12 8.29614e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -2.780585075321376e+00 -2.780585075319645e+00 1.73017e-12 3.40079e-11 2 -2.418791076409557e+00 -2.418791076409599e+00 4.21885e-14 1.00644e-10 3 -7.018182928934449e-01 -7.018182928929183e-01 5.26579e-13 4.40324e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -1.000407601111855e+00 -1.000407601111737e+00 1.17684e-13 1.69416e-11 2 -4.500421100619902e+00 -4.500421100615822e+00 4.08029e-12 2.22933e-11 3 -1.093663304016159e+00 -1.093663304019782e+00 3.62266e-12 2.46654e-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 = ----------------------- = 1.18140e-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 9.942058888504312e-01 1.14342e-12 9.32177e-12 2 2.306432948342438e+00 2.306432948341477e+00 9.60121e-13 3.01794e-11 3 9.715062000480124e-01 9.715062000479798e-01 3.25295e-14 3.11884e-12 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -1.865858047651291e+00 -1.865858047651117e+00 1.74083e-13 2.47398e-11 2 -3.032107677794526e-01 -3.032107677773872e-01 2.06535e-12 1.64085e-11 3 3.154517968612027e-01 3.154517968610557e-01 1.46994e-13 2.73692e-12 ----------------------------------------------------------------------------------------------------- 3 As 1 -1.655926791385914e+00 -1.655926791383192e+00 2.72160e-12 7.31391e-11 2 -2.041822203101004e-01 -2.041822203103840e-01 2.83523e-13 8.04418e-12 3 4.522450238812132e-01 4.522450238806455e-01 5.67713e-13 2.45626e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 3.879800651774679e-01 3.879800651777096e-01 2.41696e-13 1.06867e-11 2 -7.522186159380733e-01 -7.522186159408132e-01 2.73992e-12 2.73327e-11 3 -2.299177952176034e-01 -2.299177952170595e-01 5.43871e-13 4.03633e-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 -2.585026008428064e+00 -2.585026008426869e+00 1.19504e-12 9.22329e-12 2 2.289885735193088e+00 2.289885735196790e+00 3.70148e-12 1.38018e-11 3 1.061364492703980e-01 1.061364492718096e-01 1.41155e-12 3.03345e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -7.472349961137201e-01 -7.472349961133600e-01 3.60156e-13 2.46614e-12 2 -4.239099925212982e-02 -4.239099925212361e-02 6.20337e-15 1.80533e-12 3 6.318085025434770e-01 6.318085025430319e-01 4.45088e-13 4.03932e-12 ----------------------------------------------------------------------------------------------------- 8 As 1 -4.394299513952300e-01 -4.394299513969440e-01 1.71396e-12 9.59760e-12 2 4.456742296106439e+00 4.456742296106161e+00 2.78000e-13 6.18794e-12 3 -2.724540460344566e+00 -2.724540460342170e+00 2.39586e-12 1.03483e-10 * ----------------------------------------------------------------------------------------------------- 9 As 1 8.293288009709678e-01 8.293288009704061e-01 5.61773e-13 2.33059e-11 2 -7.426348087687635e-01 -7.426348087679145e-01 8.48988e-13 3.37752e-12 3 1.915042254526747e-01 1.915042254524971e-01 1.77608e-13 8.52879e-12 ----------------------------------------------------------------------------------------------------- 10 Ga 1 2.119487281338277e+00 2.119487281338330e+00 5.28466e-14 2.00115e-11 2 -1.152243230030130e+00 -1.152243230032040e+00 1.91069e-12 6.59406e-12 3 3.221158920726582e+00 3.221158920731421e+00 4.83924e-12 3.88902e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 1.181764313626289e+00 1.181764313624074e+00 2.21489e-12 1.45606e-04 * 2 1.197974501551880e+00 1.197974501552459e+00 5.78426e-13 2.29672e-11 3 -1.538156103829977e+00 -1.538156103825272e+00 4.70579e-12 1.50873e-11 ----------------------------------------------------------------------------------------------------- 12 As 1 3.422386240401390e-01 3.422386240404702e-01 3.31180e-13 8.91182e-12 2 -7.126930139204820e-01 -7.126930139214702e-01 9.88210e-13 1.06263e-11 3 3.111911874082096e-01 3.111911874072515e-01 9.58011e-13 2.44893e-12 ----------------------------------------------------------------------------------------------------- 13 Ga 1 2.555688481952445e+00 2.555688481949746e+00 2.69917e-12 1.60919e-10 * 2 -3.061437499945639e+00 -3.061437499938075e+00 7.56373e-12 1.22244e-10 * 3 9.996692541148782e-01 9.996692541160125e-01 1.13431e-12 4.25163e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -1.990865098377277e+00 -1.990865098381980e+00 4.70335e-12 8.06111e-12 2 1.168278745608793e-01 1.168278745608632e-01 1.60844e-14 5.58827e-12 3 2.001743126601363e+00 2.001743126602575e+00 1.21192e-12 1.78622e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -4.815345091997812e-01 -4.815345091990513e-01 7.29861e-13 6.34687e-12 2 -1.734701961945352e-01 -1.734701961945799e-01 4.47420e-14 9.85689e-12 3 1.468710797499906e+00 1.468710797499550e+00 3.55938e-13 7.70894e-12 ----------------------------------------------------------------------------------------------------- 16 As 1 -1.184864943107524e+00 -1.184864943104493e+00 3.03046e-12 1.33986e-11 2 -1.995456976501004e+00 -1.995456976499310e+00 1.69464e-12 1.18570e-11 3 -3.650530119736853e+00 -3.650530119741353e+00 4.49951e-12 5.09193e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 2.038231002167471e+00 2.038231002166774e+00 6.97220e-13 2.55262e-11 2 -5.294479300577238e-01 -5.294479300587566e-01 1.03273e-12 2.16749e-12 3 1.295587412218619e+00 1.295587412221339e+00 2.72049e-12 1.77978e-11 ----------------------------------------------------------------------------------------------------- 18 As 1 -2.119599979676261e+00 -2.119599979675173e+00 1.08891e-12 2.67280e-11 2 -6.815982551129496e-01 -6.815982551128222e-01 1.27343e-13 8.49225e-11 * 3 -8.616534108856949e-02 -8.616534108702352e-02 1.54597e-12 2.37812e-11 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -4.012686910349019e-01 -4.012686910362888e-01 1.38695e-12 1.33203e-11 2 1.635231284741040e+00 1.635231284740689e+00 3.50830e-13 8.37177e-11 * 3 -1.213313957317433e+00 -1.213313957321610e+00 4.17666e-12 7.39253e-12 ----------------------------------------------------------------------------------------------------- 20 As 1 4.655679613041165e-01 4.655679613040120e-01 1.04472e-13 3.55771e-12 2 3.520359592024266e-01 3.520359592048507e-01 2.42412e-12 2.06143e-11 3 -1.371062378266849e+00 -1.371062378263483e+00 3.36620e-12 7.97473e-12 ----------------------------------------------------------------------------------------------------- 21 As 1 6.780261212756429e-01 6.780261212766643e-01 1.02141e-12 1.47272e-11 2 -3.235874871373593e+00 -3.235874871374499e+00 9.05942e-13 9.41958e-12 3 1.802646600030097e+00 1.802646600030340e+00 2.42917e-13 5.72758e-10 * ----------------------------------------------------------------------------------------------------- 22 As 1 2.080773150441245e+00 2.080773150442433e+00 1.18749e-12 4.88898e-12 2 2.676523559757985e+00 2.676523559758519e+00 5.33795e-13 2.95954e-11 3 7.730066299846154e-01 7.730066299846946e-01 7.91589e-14 1.99031e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -6.749507870075047e-01 -6.749507870066346e-01 8.70082e-13 2.35357e-11 2 5.184392888721371e-01 5.184392888732365e-01 1.09945e-12 4.10513e-11 3 -1.067251337527974e+00 -1.067251337527550e+00 4.24549e-13 8.84870e-12 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -9.138148050545819e-01 -9.138148050574746e-01 2.89269e-12 1.33782e-12 2 -2.062593056829274e+00 -2.062593056830242e+00 9.68559e-13 6.58584e-12 3 -2.324660975928018e-01 -2.324660975924739e-01 3.27877e-13 8.14523e-12 ----------------------------------------------------------------------------------------------------- 25 As 1 1.773434449430358e-01 1.773434449418101e-01 1.22577e-12 1.66041e-11 2 8.376193183365074e-01 8.376193183311972e-01 5.31020e-12 8.88700e-12 3 5.712671051078282e-01 5.712671051071141e-01 7.14095e-13 1.41545e-11 ----------------------------------------------------------------------------------------------------- 26 As 1 -1.246065944278081e+00 -1.246065944280557e+00 2.47580e-12 3.34732e-12 2 -7.671224420226578e-01 -7.671224420213268e-01 1.33094e-12 1.59947e-11 3 -1.198531331741284e-01 -1.198531331744802e-01 3.51871e-13 2.67310e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 -1.102806295257810e+00 -1.102806295258445e+00 6.35048e-13 2.33680e-12 2 6.127526472601502e-01 6.127526472605050e-01 3.54827e-13 4.36462e-12 3 9.395970582487758e-01 9.395970582482753e-01 5.00489e-13 9.18021e-12 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -8.505168466072666e-02 -8.505168465980449e-02 9.22165e-13 1.84208e-11 2 -6.477622741960650e-01 -6.477622741967447e-01 6.79679e-13 4.66172e-12 3 -6.771154022474032e-01 -6.771154022469885e-01 4.14668e-13 1.86199e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 3.075152688941464e+00 3.075152688942789e+00 1.32516e-12 7.15072e-12 2 1.421973592281120e+00 1.421973592278377e+00 2.74269e-12 1.48253e-11 3 -2.481871858846223e+00 -2.481871858845839e+00 3.83693e-13 4.42819e-11 ----------------------------------------------------------------------------------------------------- 30 As 1 -3.518931615025140e-01 -3.518931615020804e-01 4.33598e-13 1.60079e-11 2 -7.253847108985906e-01 -7.253847109037299e-01 5.13933e-12 1.23801e-11 3 1.860311080105685e+00 1.860311080105753e+00 6.75016e-14 2.47513e-12 ----------------------------------------------------------------------------------------------------- 31 As 1 -3.460343063352925e-01 -3.460343063369528e-01 1.66023e-12 7.63734e-12 2 -5.097080516481779e-01 -5.097080516492111e-01 1.03317e-12 9.61076e-12 3 -1.247724648184815e+00 -1.247724648188471e+00 3.65641e-12 2.32603e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 1.266438175436334e+00 1.266438175437262e+00 9.28591e-13 6.42686e-12 2 -1.230090854267319e-01 -1.230090854273119e-01 5.79911e-13 1.57684e-12 3 -1.273572736728320e+00 -1.273572736727111e+00 1.20837e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 1.79419e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.74271e-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 9.74271e-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.