!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_000 Supported species : Ga In N 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 = Ga | a0 = 4.246883392333984 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 5.156218256047025e-01 5.156218256118300e-01 7.12752e-12 1.87903e-11 2 5.178072960067199e-01 5.178072960142286e-01 7.50866e-12 1.27111e-10 3 5.596557233381203e-01 5.596557233250693e-01 1.30510e-11 8.33359e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -8.860441741194235e-02 -8.860441740829937e-02 3.64297e-12 7.39060e-11 2 -3.102688198288896e-01 -3.102688198374491e-01 8.55949e-12 3.86722e-10 3 3.943885241068267e-01 3.943885241083221e-01 1.49536e-12 1.48098e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 -2.112325050090199e-01 -2.112325050191912e-01 1.01713e-11 6.21106e-12 2 4.342227566264708e-01 4.342227566262324e-01 2.38365e-13 7.53094e-11 3 -2.178779323656064e-01 -2.178779323665812e-01 9.74859e-13 4.88757e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 3.545095721815834e-01 3.545095721928707e-01 1.12872e-11 5.51315e-12 2 -3.182869806464118e-01 -3.182869806606902e-01 1.42784e-11 3.48639e-11 3 -2.629667508471711e-01 -2.629667508503666e-01 3.19550e-12 3.62168e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 2.912773151846776e-02 2.912773151624793e-02 2.21983e-12 2.00449e-11 2 6.066730632940297e-01 6.066730632793295e-01 1.47002e-11 3.01528e-10 3 3.082481918592470e-01 3.082481918560954e-01 3.15159e-12 9.04098e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -5.772948637760352e-01 -5.772948637812395e-01 5.20428e-12 1.95604e-11 2 -9.970955200017403e-02 -9.970955202132309e-02 2.11491e-11 4.62499e-11 3 4.241037107538057e-01 4.241037107498709e-01 3.93474e-12 5.90183e-12 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -2.717211495399174e-01 -2.717211495398854e-01 3.20299e-14 1.13983e-10 2 -6.475833967697714e-02 -6.475833968640501e-02 9.42788e-12 1.81793e-09 * 3 -5.253182825042940e-01 -5.253182825152031e-01 1.09091e-11 6.20670e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -3.923975111736986e-01 -3.923975111811767e-01 7.47807e-12 6.61367e-11 2 -5.243161379394959e-01 -5.243161379018406e-01 3.76553e-11 1.57349e-09 * 3 -1.860525972254410e-01 -1.860525972106438e-01 1.47972e-11 8.13002e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 2.681455233596403e-01 2.681455233574217e-01 2.21856e-12 6.87471e-11 2 4.329327162604150e-02 4.329327162603198e-02 9.52710e-15 3.79482e-11 3 4.443806552619243e-01 4.443806552664620e-01 4.53770e-12 1.92598e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -1.819142167418847e-01 -1.819142167398423e-01 2.04248e-12 1.47453e-10 2 -2.959868227456884e-01 -2.959868227330220e-01 1.26664e-11 4.77323e-11 3 3.283879493697933e-01 3.283879493736949e-01 3.90160e-12 1.04138e-10 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -3.268096787362309e-01 -3.268096787454889e-01 9.25798e-12 1.63037e-11 2 -1.184039200394070e-01 -1.184039200442296e-01 4.82264e-12 4.15733e-11 3 -2.250844393406682e-01 -2.250844393349024e-01 5.76580e-12 1.55898e-10 ----------------------------------------------------------------------------------------------------- 12 Ga 1 4.545109843385314e-01 4.545109843299489e-01 8.58258e-12 2.83933e-11 2 -2.639239400577530e-01 -2.639239400578987e-01 1.45606e-13 1.66207e-10 3 3.846024441359067e-02 3.846024441289059e-02 7.00072e-13 4.44639e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -1.847718185373602e-01 -1.847718185284959e-01 8.86430e-12 2.38932e-11 2 1.961517677717365e-01 1.961517677688429e-01 2.89369e-12 7.03201e-11 3 -6.871649717696828e-01 -6.871649717715135e-01 1.83065e-12 1.47825e-10 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -5.583665061147826e-01 -5.583665060978221e-01 1.69604e-11 4.90340e-11 2 -4.961359699224314e-01 -4.961359699340172e-01 1.15858e-11 7.49829e-10 * 3 3.964449987684812e-01 3.964449987618300e-01 6.65118e-12 4.37223e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 8.151433623787082e-01 8.151433623894639e-01 1.07557e-11 5.02078e-11 2 1.170878736975501e-01 1.170878736890827e-01 8.46737e-12 2.88067e-11 3 5.518505971719363e-01 5.518505971988362e-01 2.68999e-11 5.35628e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 2.312912552204212e-01 2.312912552041887e-01 1.62325e-11 5.17895e-10 * 2 2.619174335221318e-01 2.619174335206562e-01 1.47565e-12 1.24022e-11 3 -2.957563815828760e-01 -2.957563816148114e-01 3.19355e-11 2.16555e-10 ----------------------------------------------------------------------------------------------------- 17 Ga 1 4.930835232862030e-01 4.930835232785040e-01 7.69895e-12 1.28227e-11 2 3.863392272511212e-01 3.863392272596187e-01 8.49748e-12 1.46517e-10 3 9.320732258776336e-02 9.320732255804343e-02 2.97199e-11 4.62139e-10 ----------------------------------------------------------------------------------------------------- 18 Ga 1 4.140012534800763e-02 4.140012533983584e-02 8.17180e-12 1.80244e-10 2 -1.786649867270662e-01 -1.786649867293264e-01 2.26025e-12 6.12835e-10 * 3 1.414041660850610e-01 1.414041660660822e-01 1.89788e-11 1.42676e-10 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -1.313786679924289e-01 -1.313786679760066e-01 1.64223e-11 1.00497e-10 2 5.598985127862244e-01 5.598985128144690e-01 2.82446e-11 3.22519e-10 3 -2.955537482501153e-01 -2.955537482625809e-01 1.24656e-11 7.53411e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 3.756212281893646e-01 3.756212281874284e-01 1.93623e-12 1.72467e-11 2 -1.308674298794125e-01 -1.308674298771336e-01 2.27887e-12 3.89944e-11 3 -5.404437181316293e-01 -5.404437181288827e-01 2.74658e-12 3.78364e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 1.096154523088523e-01 1.096154523048751e-01 3.97722e-12 7.07149e-11 2 2.583018229998189e-01 2.583018230020978e-01 2.27895e-12 4.46878e-11 3 3.376324256629527e-01 3.376324256573510e-01 5.60163e-12 1.02252e-09 * ----------------------------------------------------------------------------------------------------- 22 Ga 1 -1.037550736636772e-01 -1.037550736381720e-01 2.55051e-11 7.00139e-11 2 3.174415147191387e-01 3.174415147254621e-01 6.32344e-12 8.75797e-11 3 7.467422259315795e-01 7.467422259421647e-01 1.05852e-11 1.04417e-09 * ----------------------------------------------------------------------------------------------------- 23 Ga 1 -5.942464751972750e-01 -5.942464752014841e-01 4.20908e-12 1.18878e-10 2 4.417765002308733e-01 4.417765002318964e-01 1.02307e-12 8.84245e-11 3 -6.464168553504169e-01 -6.464168553276807e-01 2.27363e-11 1.44125e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 2.368376280258226e-01 2.368376280230677e-01 2.75494e-12 2.14311e-10 2 -2.461421316344619e-01 -2.461421316293494e-01 5.11241e-12 1.08709e-10 3 -5.513144471356667e-01 -5.513144471363584e-01 6.91669e-13 1.51404e-10 ----------------------------------------------------------------------------------------------------- 25 Ga 1 9.906008462808336e-02 9.906008462519469e-02 2.88866e-12 9.71054e-11 2 1.008753729294913e-01 1.008753729235014e-01 5.98989e-12 8.92169e-11 3 1.582329986588623e-01 1.582329986446019e-01 1.42604e-11 6.95803e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -3.731424836478150e-01 -3.731424836283160e-01 1.94991e-11 1.62803e-10 2 1.606350159263492e-01 1.606350159162749e-01 1.00742e-11 2.04003e-11 3 -4.522273706956313e-02 -4.522273713661135e-02 6.70482e-11 1.56339e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.163937643400652e-01 1.163937643379091e-01 2.15607e-12 5.89001e-11 2 -2.671025933396235e-01 -2.671025933388107e-01 8.12794e-13 1.77587e-10 3 2.117352176476451e-01 2.117352176481452e-01 5.00128e-13 2.30981e-10 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.830781815195577e-01 1.830781815108142e-01 8.74348e-12 4.34396e-11 2 -2.279376873878155e-01 -2.279376873909960e-01 3.18054e-12 2.73334e-10 3 -4.707786479827507e-01 -4.707786479901805e-01 7.42978e-12 4.33337e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 3.964514984686460e-01 3.964514984075687e-01 6.10773e-11 1.88045e-10 2 -2.657990694740411e-01 -2.657990694902128e-01 1.61717e-11 1.03291e-10 3 3.696661190108720e-01 3.696661190156804e-01 4.80838e-12 8.16375e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -5.206727778020989e-01 -5.206727778061074e-01 4.00857e-12 6.81006e-11 2 -4.279285017365752e-01 -4.279285017350092e-01 1.56603e-12 1.22227e-10 3 1.708890597384833e-01 1.708890597293458e-01 9.13747e-12 5.32033e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -3.755817856228463e-01 -3.755817856256031e-01 2.75685e-12 1.79592e-10 2 8.437003794138842e-02 8.437003795209132e-02 1.07029e-11 9.01139e-11 3 -3.281248491855540e-01 -3.281248491706636e-01 1.48903e-11 8.07834e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 1.719981902503559e-01 1.719981902605350e-01 1.01791e-11 1.47886e-11 2 -2.505585842928616e-01 -2.505585842953676e-01 2.50605e-12 3.13155e-11 3 -3.973537716255092e-01 -3.973537716281519e-01 2.64272e-12 9.17874e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 1.48262e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = In | a0 = 4.706502914428711 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 -7.981642415449197e-01 -7.981642415369692e-01 7.95053e-12 1.15440e-10 2 -1.897594291429928e+00 -1.897594291419875e+00 1.00522e-11 4.64511e-10 3 -1.252923878963889e+00 -1.252923878958546e+00 5.34239e-12 6.53575e-11 ----------------------------------------------------------------------------------------------------- 2 In 1 1.382815798398119e+00 1.382815798390523e+00 7.59570e-12 8.71081e-11 2 1.070736367420733e+00 1.070736367391994e+00 2.87395e-11 9.82472e-11 3 -1.229280681143093e+00 -1.229280681147380e+00 4.28679e-12 1.08726e-09 * ----------------------------------------------------------------------------------------------------- 3 In 1 -8.571071018223246e-01 -8.571071018301736e-01 7.84894e-12 8.17821e-10 * 2 -1.117299908700514e+00 -1.117299908699318e+00 1.19638e-12 4.60667e-11 3 2.045441259809752e-01 2.045441259766497e-01 4.32546e-12 3.38449e-11 ----------------------------------------------------------------------------------------------------- 4 In 1 -1.068091570493891e+00 -1.068091570493695e+00 1.95843e-13 7.89502e-12 2 1.399542159121012e+00 1.399542159114627e+00 6.38556e-12 1.42695e-11 3 2.064223765980175e+00 2.064223765988598e+00 8.42260e-12 4.23940e-10 ----------------------------------------------------------------------------------------------------- 5 In 1 -4.781257221457520e-02 -4.781257221795255e-02 3.37735e-12 1.67545e-10 2 -8.225278353134383e-01 -8.225278353077586e-01 5.67968e-12 3.04190e-11 3 -1.058243268782652e+00 -1.058243268784008e+00 1.35558e-12 1.17812e-10 ----------------------------------------------------------------------------------------------------- 6 In 1 6.261165576988865e-01 6.261165577064673e-01 7.58082e-12 3.28084e-10 2 -1.401540636061018e-01 -1.401540635815712e-01 2.45306e-11 3.73678e-10 3 -5.295006792226262e-01 -5.295006792244213e-01 1.79512e-12 7.96484e-11 ----------------------------------------------------------------------------------------------------- 7 In 1 4.556701496830575e-01 4.556701496894910e-01 6.43358e-12 2.72541e-10 2 -2.807417915477498e-01 -2.807417915623925e-01 1.46427e-11 1.74197e-10 3 2.349642328899172e-01 2.349642328885667e-01 1.35056e-12 2.22985e-11 ----------------------------------------------------------------------------------------------------- 8 In 1 -3.740858990714639e-01 -3.740858990813995e-01 9.93555e-12 6.55596e-11 2 1.609409692428289e+00 1.609409692457103e+00 2.88138e-11 3.36919e-11 3 7.593513109510986e-01 7.593513109527722e-01 1.67355e-12 1.26901e-10 ----------------------------------------------------------------------------------------------------- 9 In 1 -2.295748148242818e-02 -2.295748148670746e-02 4.27929e-12 1.98983e-10 2 2.580370351143979e-01 2.580370351103304e-01 4.06747e-12 1.32520e-11 3 -8.897383605947830e-02 -8.897383605447352e-02 5.00477e-12 3.90808e-11 ----------------------------------------------------------------------------------------------------- 10 In 1 -3.019630188652098e-01 -3.019630188624687e-01 2.74109e-12 4.44220e-10 2 4.642555653430319e-02 4.642555653925484e-02 4.95165e-12 8.03368e-11 3 -5.219701113438620e-01 -5.219701113480204e-01 4.15845e-12 3.86859e-11 ----------------------------------------------------------------------------------------------------- 11 In 1 5.904534831456277e-01 5.904534831676564e-01 2.20287e-11 5.13844e-10 2 -7.451972211361111e-01 -7.451972211164292e-01 1.96819e-11 5.87282e-11 3 4.451420997486671e-01 4.451420997440810e-01 4.58611e-12 6.27972e-10 * ----------------------------------------------------------------------------------------------------- 12 In 1 -2.394463813412983e-01 -2.394463813422085e-01 9.10161e-13 8.37813e-11 2 1.384835775516241e-01 1.384835775606917e-01 9.06758e-12 3.59141e-10 3 1.549203880411913e-01 1.549203880409072e-01 2.84078e-13 4.04984e-11 ----------------------------------------------------------------------------------------------------- 13 In 1 -6.271214054245068e-01 -6.271214054325138e-01 8.00704e-12 6.80039e-11 2 -4.747535523679294e-02 -4.747535523280778e-02 3.98516e-12 6.25716e-11 3 -7.713851117036682e-01 -7.713851117017967e-01 1.87150e-12 7.27944e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 -2.432804500829127e-01 -2.432804500824135e-01 4.99240e-13 3.28941e-11 2 -1.847663591774307e-01 -1.847663591943079e-01 1.68773e-11 8.36924e-11 3 2.301238688400212e-01 2.301238688373480e-01 2.67328e-12 4.51038e-11 ----------------------------------------------------------------------------------------------------- 15 In 1 1.075036550930810e+00 1.075036550928774e+00 2.03593e-12 7.92415e-11 2 4.065281947966851e-01 4.065281948096062e-01 1.29211e-11 1.77306e-10 3 1.889035438820242e-02 1.889035438720171e-02 1.00070e-12 1.39695e-10 ----------------------------------------------------------------------------------------------------- 16 In 1 4.590593034398340e-01 4.590593034289419e-01 1.08921e-11 7.57559e-10 * 2 7.598146536321246e-01 7.598146536229976e-01 9.12703e-12 4.79019e-10 3 6.505778276470108e-01 6.505778276507125e-01 3.70171e-12 3.36232e-11 ----------------------------------------------------------------------------------------------------- 17 In 1 -1.079665964346436e-01 -1.079665964153912e-01 1.92524e-11 5.45590e-11 2 -1.413152958395220e+00 -1.413152958404365e+00 9.14491e-12 3.06201e-10 3 -1.302165327782029e+00 -1.302165327780483e+00 1.54565e-12 2.34632e-11 ----------------------------------------------------------------------------------------------------- 18 In 1 1.809574947764337e+00 1.809574947757913e+00 6.42375e-12 1.39240e-10 2 -5.457267099473495e-01 -5.457267099540570e-01 6.70752e-12 1.08341e-10 3 -6.146205337836663e-02 -6.146205339814500e-02 1.97784e-11 3.94794e-10 ----------------------------------------------------------------------------------------------------- 19 In 1 2.812586533571966e-01 2.812586533648016e-01 7.60503e-12 6.52064e-11 2 4.843531386284055e-01 4.843531386235844e-01 4.82114e-12 2.16518e-11 3 -4.415782783159700e-01 -4.415782783162528e-01 2.82829e-13 3.89215e-11 ----------------------------------------------------------------------------------------------------- 20 In 1 -3.863501694129720e-01 -3.863501694304851e-01 1.75131e-11 4.37166e-11 2 8.793501582155544e-01 8.793501582146005e-01 9.53904e-13 1.67011e-09 * 3 1.608305374033800e+00 1.608305374023123e+00 1.06770e-11 1.31226e-10 ----------------------------------------------------------------------------------------------------- 21 In 1 5.045468113765639e-01 5.045468113726942e-01 3.86968e-12 5.50623e-11 2 -2.960657682083891e-01 -2.960657682095482e-01 1.15907e-12 3.28806e-11 3 1.523541293478374e+00 1.523541293479511e+00 1.13642e-12 2.31113e-11 ----------------------------------------------------------------------------------------------------- 22 In 1 3.176094984167357e-01 3.176094984275943e-01 1.08586e-11 1.39270e-11 2 -3.043815488024019e-01 -3.043815488203379e-01 1.79359e-11 3.41005e-10 3 3.746137347469523e-01 3.746137347344928e-01 1.24595e-11 1.32534e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 -5.671018232981658e-01 -5.671018232915365e-01 6.62936e-12 8.05955e-12 2 5.609037977963944e-01 5.609037977855603e-01 1.08341e-11 3.06680e-11 3 -5.593646865916108e-01 -5.593646865824620e-01 9.14879e-12 7.63352e-11 ----------------------------------------------------------------------------------------------------- 24 In 1 -3.071295615956094e-01 -3.071295615826042e-01 1.30052e-11 2.73220e-10 2 -5.892106866310832e-01 -5.892106866427684e-01 1.16852e-11 3.44378e-10 3 -2.965508932654488e-01 -2.965508932686720e-01 3.22320e-12 1.35988e-10 ----------------------------------------------------------------------------------------------------- 25 In 1 -1.125788833578688e+00 -1.125788833575138e+00 3.54961e-12 9.16027e-11 2 9.636849823974877e-01 9.636849823810354e-01 1.64523e-11 9.14264e-11 3 -4.510093715990041e-01 -4.510093715937517e-01 5.25235e-12 5.20042e-11 ----------------------------------------------------------------------------------------------------- 26 In 1 1.341277681775107e-01 1.341277681731459e-01 4.36484e-12 5.02743e-11 2 -1.685451629645104e-01 -1.685451629649966e-01 4.86250e-13 7.28185e-11 3 -3.976089155999901e-02 -3.976089155617068e-02 3.82833e-12 6.88085e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 7.795345161071859e-01 7.795345161032672e-01 3.91875e-12 5.04375e-10 2 4.874801785436744e-01 4.874801785538992e-01 1.02249e-11 1.27259e-10 3 5.477614253727732e-01 5.477614253967112e-01 2.39381e-11 1.66240e-11 ----------------------------------------------------------------------------------------------------- 28 In 1 3.251272975386247e-01 3.251272975393246e-01 6.99940e-13 2.48222e-11 2 -2.998890444039287e-01 -2.998890443958784e-01 8.05034e-12 2.01437e-11 3 -3.420137694491396e-01 -3.420137694290677e-01 2.00719e-11 2.67802e-11 ----------------------------------------------------------------------------------------------------- 29 In 1 -1.900855439374382e+00 -1.900855439412017e+00 3.76346e-11 6.86924e-11 2 -5.131724029245880e-01 -5.131724028995730e-01 2.50150e-11 6.60780e-11 3 2.806565542889416e-01 2.806565543106869e-01 2.17453e-11 1.36323e-10 ----------------------------------------------------------------------------------------------------- 30 In 1 7.996855878779984e-01 7.996855878844501e-01 6.45173e-12 4.34269e-11 2 8.245745125468706e-01 8.245745125410939e-01 5.77671e-12 4.79228e-11 3 -1.072939501332668e+00 -1.072939501339864e+00 7.19624e-12 1.20603e-10 ----------------------------------------------------------------------------------------------------- 31 In 1 4.260641693688693e-01 4.260641693791595e-01 1.02903e-11 8.74185e-10 * 2 -6.650251049684743e-01 -6.650251049728418e-01 4.36751e-12 3.74492e-11 3 5.815235726057117e-01 5.815235726103811e-01 4.66938e-12 7.12735e-10 * ----------------------------------------------------------------------------------------------------- 32 In 1 -9.914585472433634e-01 -9.914585472239124e-01 1.94510e-11 4.02169e-11 2 1.416022086664552e-01 1.416022086645401e-01 1.91513e-12 7.49743e-11 3 3.399824114996922e-01 3.399824114953404e-01 4.35180e-12 3.69464e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 3.21798e-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 = N | a0 = 6.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 1.912321375524781e-01 1.912321375490487e-01 3.42945e-12 6.39535e-11 2 -2.175540210000535e+00 -2.175540210008344e+00 7.80886e-12 2.26466e-10 3 2.223929323938058e+00 2.223929323918436e+00 1.96221e-11 1.32609e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -1.942946833434793e+01 -1.942946833435639e+01 8.45546e-12 1.16582e-09 2 9.403657659029991e+00 9.403657659043233e+00 1.32427e-11 2.06537e-10 3 -9.587763732329018e+00 -9.587763732363955e+00 3.49374e-11 1.63208e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -8.240871666587998e+00 -8.240871666484493e+00 1.03505e-10 1.14515e-10 2 9.048936309415367e+00 9.048936309487516e+00 7.21485e-11 1.56122e-10 3 -5.191142044915015e+00 -5.191142044837095e+00 7.79199e-11 5.32477e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 4.958046503288983e+01 4.958046503283197e+01 5.78595e-11 4.67118e-10 2 1.112000118072318e+01 1.112000118067572e+01 4.74589e-11 1.05281e-08 * 3 3.763045715971170e+01 3.763045715989708e+01 1.85388e-10 1.41218e-09 ----------------------------------------------------------------------------------------------------- 5 N 1 9.624391011576707e+00 9.624391011570916e+00 5.79092e-12 5.52820e-11 2 2.448098347207455e+00 2.448098347204472e+00 2.98295e-12 6.00808e-11 3 -1.228527560085965e+00 -1.228527560077750e+00 8.21498e-12 1.63748e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 -9.019185524843836e+00 -9.019185524837329e+00 6.50680e-12 1.33637e-10 2 5.114248196043564e+00 5.114248196055463e+00 1.18998e-11 9.44828e-10 3 4.823278661465715e-01 4.823278661173125e-01 2.92590e-11 1.13208e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 -4.232116363259881e+01 -4.232116363282941e+01 2.30600e-10 8.94119e-10 2 -1.437427771946523e+01 -1.437427771942350e+01 4.17284e-11 1.85214e-10 3 2.039718211694862e+01 2.039718211690108e+01 4.75424e-11 6.11502e-09 * ----------------------------------------------------------------------------------------------------- 8 N 1 3.871273081562572e+01 3.871273081576637e+01 1.40652e-10 1.94341e-09 2 -5.264528865462465e+00 -5.264528865469545e+00 7.08056e-12 7.06501e-09 * 3 -2.647850173143398e+01 -2.647850173151333e+01 7.93499e-11 8.87056e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 3.908736264012934e+00 3.908736264021003e+00 8.06955e-12 2.95893e-10 2 4.668849380666492e+00 4.668849380553852e+00 1.12640e-10 3.02584e-10 3 5.553247457105439e+00 5.553247457160078e+00 5.46390e-11 7.99686e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 2.710669480380304e+00 2.710669480309677e+00 7.06271e-11 1.63892e-10 2 -1.942432474386756e+00 -1.942432474405046e+00 1.82900e-11 3.84922e-10 3 -4.900458948472207e+00 -4.900458948479490e+00 7.28306e-12 7.20020e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 1.595465352644946e+01 1.595465352630517e+01 1.44293e-10 2.49167e-09 2 -3.570315151349698e+01 -3.570315151358385e+01 8.68781e-11 5.08508e-09 * 3 -5.968779117475731e+01 -5.968779117454325e+01 2.14058e-10 2.11993e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.049581334816298e+01 -1.049581334816268e+01 2.98428e-13 1.21387e-10 2 5.408019421100629e+00 5.408019421104215e+00 3.58558e-12 4.24650e-10 3 -5.175906423154249e+00 -5.175906423157146e+00 2.89724e-12 5.23378e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 -1.126450537414761e+01 -1.126450537422941e+01 8.17977e-11 2.91633e-10 2 -1.700200263494712e+00 -1.700200263496500e+00 1.78790e-12 3.11529e-10 3 -4.194691250422229e-01 -4.194691250089467e-01 3.32762e-11 1.66417e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 2.888801325692783e+00 2.888801325712047e+00 1.92641e-11 2.82973e-10 2 1.039852053828767e+01 1.039852053828256e+01 5.10703e-12 2.11548e-10 3 -2.703950661601427e+00 -2.703950661594468e+00 6.95932e-12 4.85243e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 -1.646128949047066e+01 -1.646128949051703e+01 4.63665e-11 7.18853e-10 2 9.978214100965971e+00 9.978214100898795e+00 6.71765e-11 1.98876e-10 3 -4.857076457676003e+00 -4.857076457633791e+00 4.22125e-11 2.68625e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 2.280604146898566e+01 2.280604146901474e+01 2.90861e-11 1.35874e-09 2 -6.036878102041769e-01 -6.036878102154882e-01 1.13113e-11 2.22346e-10 3 -8.063743616291790e+00 -8.063743616289734e+00 2.05524e-12 6.01754e-09 * ----------------------------------------------------------------------------------------------------- 17 N 1 -9.975330518971596e-01 -9.975330519160988e-01 1.89392e-11 1.01425e-08 * 2 -1.021973674276824e+00 -1.021973674299847e+00 2.30227e-11 1.09171e-10 3 1.137937674506271e+00 1.137937674518933e+00 1.26621e-11 6.37952e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 -8.958932833306793e+01 -8.958932833284746e+01 2.20467e-10 2.80409e-09 2 -1.757657473199348e+01 -1.757657473199180e+01 1.68399e-12 6.36488e-09 * 3 2.395226359861964e+01 2.395226359863071e+01 1.10667e-11 2.42174e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 2.090955673823942e+01 2.090955673825080e+01 1.13864e-11 1.01695e-08 * 2 -1.186198006819070e+01 -1.186198006825213e+01 6.14300e-11 4.68193e-10 3 -3.331821381200324e+01 -3.331821381198805e+01 1.51843e-11 7.33245e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.805655421640098e+01 -1.805655421637061e+01 3.03686e-11 4.65807e-10 2 1.219519398263651e+01 1.219519398262807e+01 8.43592e-12 2.22384e-10 3 -9.831982417896011e+00 -9.831982417880845e+00 1.51665e-11 4.28868e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 5.392369571392803e+01 5.392369571397711e+01 4.90843e-11 8.43684e-10 2 -3.899665885193241e+01 -3.899665885186813e+01 6.42828e-11 3.35504e-10 3 -6.038604311896997e+00 -6.038604312025853e+00 1.28857e-10 1.11237e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 -2.793212693116212e+01 -2.793212693123428e+01 7.21663e-11 1.43438e-09 2 -6.433917269005887e+00 -6.433917269046289e+00 4.04023e-11 9.19105e-11 3 5.663361430000491e+01 5.663361429991056e+01 9.43459e-11 2.32737e-09 ----------------------------------------------------------------------------------------------------- 23 N 1 1.818497406208377e+01 1.818497406213364e+01 4.98730e-11 2.82327e-10 2 -1.082560311863385e+01 -1.082560311858988e+01 4.39666e-11 2.91644e-10 3 -1.609057432101280e+01 -1.609057432095296e+01 5.98313e-11 1.33239e-09 ----------------------------------------------------------------------------------------------------- 24 N 1 1.266292847398568e+01 1.266292847391817e+01 6.75016e-11 8.64185e-10 2 6.927038596200897e+01 6.927038596206670e+01 5.77245e-11 1.38721e-09 3 1.260064964053431e+01 1.260064964046678e+01 6.75335e-11 7.91444e-09 * ----------------------------------------------------------------------------------------------------- 25 N 1 -1.737874454248140e+01 -1.737874454241028e+01 7.11182e-11 1.98234e-10 2 -4.641056007674968e+00 -4.641056007748390e+00 7.34222e-11 2.54046e-10 3 3.811650514595611e+01 3.811650514575339e+01 2.02718e-10 2.28866e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 1.333237322926450e+01 1.333237322929812e+01 3.36176e-11 2.71148e-10 2 4.715225278934600e+01 4.715225278935628e+01 1.02744e-11 2.88201e-09 3 2.193863233652793e+01 2.193863233648248e+01 4.54499e-11 1.56547e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 3.309498870330714e+01 3.309498870337091e+01 6.37712e-11 1.41468e-09 2 -1.029205719899783e+01 -1.029205719894063e+01 5.72005e-11 4.01174e-10 3 6.260380614003477e+00 6.260380613920680e+00 8.27969e-11 1.85707e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 5.106974602525469e+00 5.106974602526833e+00 1.36424e-12 3.13154e-10 2 -8.358022811271679e+00 -8.358022811254369e+00 1.73106e-11 8.15527e-09 * 3 -2.010646537307685e+01 -2.010646537307385e+01 3.00560e-12 1.77837e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 1.489858298831184e+01 1.489858298836828e+01 5.64455e-11 7.36629e-10 2 1.818540984972207e+01 1.818540984979814e+01 7.60672e-11 4.95159e-10 3 -2.786671801982722e+00 -2.786671801829030e+00 1.53693e-10 2.94384e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 -1.306874041100914e+01 -1.306874041100754e+01 1.60405e-12 1.51431e-10 2 2.722946166919594e+01 2.722946166928172e+01 8.57838e-11 1.13582e-09 3 -8.953100423835883e+00 -8.953100423823551e+00 1.23315e-11 1.94644e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 -8.024306670833228e+00 -8.024306670838513e+00 5.28466e-12 7.63851e-10 2 -5.405984449172282e+01 -5.405984449173874e+01 1.59233e-11 6.69395e-10 3 1.296159463208357e+01 1.296159463210273e+01 1.91651e-11 2.41261e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -2.621216404679993e+01 -2.621216404676098e+01 3.89484e-11 1.30565e-09 2 -1.578974230613846e+01 -1.578974230613125e+01 7.21911e-12 3.57733e-10 3 -1.446877792862293e+01 -1.446877792869820e+01 7.52785e-11 1.62895e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 7.93292e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ga In N | a0 = 5.357801482660578 | (Configuration in file "config-GaInN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 2.846873753765078e+00 2.846873753758493e+00 6.58495e-12 1.22774e-09 2 6.044410476084352e+00 6.044410476091676e+00 7.32481e-12 1.85334e-09 3 3.632341246922741e+00 3.632341246912940e+00 9.80105e-12 1.18292e-10 ----------------------------------------------------------------------------------------------------- 2 In 1 -2.245294031177290e+00 -2.245294031147690e+00 2.95999e-11 2.10904e-10 2 -2.696524600722212e+00 -2.696524600697068e+00 2.51439e-11 2.41789e-10 3 1.595823386426470e-01 1.595823386481219e-01 5.47482e-12 1.31591e-10 ----------------------------------------------------------------------------------------------------- 3 In 1 -3.707944516040389e+00 -3.707944516037520e+00 2.86837e-12 9.98224e-11 2 -2.722756009808188e+00 -2.722756009809750e+00 1.56231e-12 2.30451e-11 3 -1.072286779924159e+00 -1.072286779903605e+00 2.05538e-11 1.90025e-10 ----------------------------------------------------------------------------------------------------- 4 In 1 5.268476602213351e-01 5.268476602232701e-01 1.93501e-12 1.77087e-11 2 -2.852131001163192e+00 -2.852131001157524e+00 5.66791e-12 7.87126e-11 3 -2.849277921986298e+00 -2.849277921978272e+00 8.02602e-12 1.76827e-09 ----------------------------------------------------------------------------------------------------- 5 In 1 8.923355603888821e+00 8.923355603914150e+00 2.53291e-11 4.07177e-10 2 -2.384792907116331e+00 -2.384792907121462e+00 5.13012e-12 8.31228e-11 3 6.316434435320835e+00 6.316434435336038e+00 1.52038e-11 1.33321e-07 * ----------------------------------------------------------------------------------------------------- 6 Ga 1 -8.376941906722067e-01 -8.376941906475756e-01 2.46312e-11 5.52668e-11 2 -7.326664785912610e-01 -7.326664785975245e-01 6.26355e-12 3.09947e-11 3 7.356407103392353e-01 7.356407103321875e-01 7.04781e-12 1.62518e-10 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -1.155965448619559e+01 -1.155965448616658e+01 2.90097e-11 1.02935e-10 2 1.094900969143208e+01 1.094900969155796e+01 1.25882e-10 9.89846e-07 * 3 5.212117004648693e-01 5.212117004839307e-01 1.90614e-11 7.02260e-12 ----------------------------------------------------------------------------------------------------- 8 N 1 5.290842742798582e+00 5.290842742787146e+00 1.14362e-11 8.24434e-11 2 3.597452327955653e+00 3.597452327940406e+00 1.52478e-11 1.12524e-09 3 3.702693318097389e+00 3.702693318104664e+00 7.27418e-12 6.37564e-09 * ----------------------------------------------------------------------------------------------------- 9 In 1 -8.681713632738238e-01 -8.681713632948578e-01 2.10340e-11 4.68435e-11 2 -2.073290990381166e+00 -2.073290990375076e+00 6.08980e-12 2.66835e-11 3 -2.295288804944502e+00 -2.295288804951980e+00 7.47757e-12 1.41601e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.844805988649173e-01 -1.844805988544342e-01 1.04830e-11 6.23227e-07 * 2 -2.027904870054301e-01 -2.027904870220375e-01 1.66074e-11 4.42813e-07 * 3 2.177169366418965e-01 2.177169366367975e-01 5.09900e-12 7.87026e-12 ----------------------------------------------------------------------------------------------------- 11 In 1 -3.317283730184823e+00 -3.317283730184148e+00 6.74127e-13 7.49234e-10 2 5.291279990826651e+00 5.291279990862478e+00 3.58265e-11 1.45223e-09 3 3.224664231091373e-01 3.224664231065098e-01 2.62745e-12 1.00920e-10 ----------------------------------------------------------------------------------------------------- 12 Ga 1 3.326010501209275e+00 3.326010501214047e+00 4.77218e-12 3.30250e-10 2 -1.810244022739123e+00 -1.810244022705279e+00 3.38443e-11 4.38483e-11 3 1.660217971028915e+00 1.660217971016092e+00 1.28231e-11 2.60411e-10 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -2.009974382890647e-01 -2.009974382893665e-01 3.01759e-13 6.83982e-11 2 1.085435434701291e-01 1.085435434742750e-01 4.14599e-12 4.36370e-07 * 3 9.355434718184841e-01 9.355434718248893e-01 6.40521e-12 1.41487e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -5.497489820229520e-01 -5.497489820112874e-01 1.16646e-11 3.62975e-11 2 2.555110324272364e+00 2.555110324281804e+00 9.44000e-12 7.31664e-10 3 -2.609158609625881e+00 -2.609158609636960e+00 1.10791e-11 3.78146e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 4.187922994650690e-01 4.187922994350721e-01 2.99969e-11 1.27701e-10 2 -1.519031243604371e+00 -1.519031243597248e+00 7.12252e-12 1.34365e-09 3 2.489806076354593e+00 2.489806076358669e+00 4.07585e-12 7.65836e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 1.985921226391332e+00 1.985921226394280e+00 2.94853e-12 8.14797e-11 2 -1.071967641117586e+00 -1.071967641124416e+00 6.83009e-12 1.19188e-10 3 9.345836562213462e-01 9.345836562156197e-01 5.72653e-12 2.38394e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 3.674810162759420e-01 3.674810162744591e-01 1.48292e-12 3.57928e-11 2 6.551643169720404e-01 6.551643169716999e-01 3.40505e-13 8.57736e-12 3 4.330645993301890e-01 4.330645993303522e-01 1.63203e-13 2.73572e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.839294911581731e+00 -1.839294911602918e+00 2.11877e-11 2.07485e-11 2 1.561323391079495e+00 1.561323391071123e+00 8.37219e-12 1.07157e-10 3 2.389055509312394e-02 2.389055511036968e-02 1.72457e-11 1.92339e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 3.177106885994006e-01 3.177106886011061e-01 1.70552e-12 1.83915e-10 2 -5.963309624405636e-01 -5.963309624475545e-01 6.99085e-12 1.98693e-11 3 3.595850429951154e-02 3.595850431507342e-02 1.55619e-11 3.21641e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 6.344890879846692e-01 6.344890879839811e-01 6.88116e-13 2.23910e-11 2 -2.665644346537224e-01 -2.665644346539223e-01 1.99896e-13 9.17063e-11 3 -9.085880958361615e-01 -9.085880958355946e-01 5.66880e-13 5.28113e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 1.888022614093755e+00 1.888022614061885e+00 3.18698e-11 1.11916e-10 2 -6.869096264656286e-01 -6.869096264769243e-01 1.12957e-11 6.89957e-10 3 5.542592726772125e-02 5.542592727157833e-02 3.85708e-12 8.25463e-10 ----------------------------------------------------------------------------------------------------- 22 In 1 7.276333616446919e-01 7.276333616496435e-01 4.95159e-12 1.01222e-10 2 -1.036510700955857e+01 -1.036510700953285e+01 2.57145e-11 5.65317e-07 * 3 -9.034412739571682e+00 -9.034412739580771e+00 9.08962e-12 4.58153e-07 * ----------------------------------------------------------------------------------------------------- 23 N 1 -2.651890811342236e-01 -2.651890811328944e-01 1.32921e-12 6.20812e-11 2 1.110156808631295e-01 1.110156808646253e-01 1.49580e-12 1.22452e-11 3 -3.689665518434053e-01 -3.689665518398925e-01 3.51280e-12 4.96934e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 4.713083060858542e-01 4.713083060898950e-01 4.04077e-12 4.97119e-12 2 6.056636465979677e-01 6.056636466062332e-01 8.26550e-12 4.77022e-11 3 -4.014065846565084e-01 -4.014065846568658e-01 3.57436e-13 6.05712e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 1.440198638196463e+00 1.440198638203244e+00 6.78124e-12 1.82458e-11 2 1.614354706896619e+00 1.614354706890028e+00 6.59073e-12 1.28767e-09 3 -1.837427930298162e-01 -1.837427930374620e-01 7.64580e-12 6.98031e-10 ----------------------------------------------------------------------------------------------------- 26 In 1 -1.025883479210095e+00 -1.025883479211906e+00 1.81100e-12 4.25081e-09 * 2 -1.847059987320619e+00 -1.847059987325020e+00 4.40159e-12 1.39137e-09 3 1.871749765226825e-01 1.871749765255389e-01 2.85633e-12 4.33974e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 -2.016017663673649e-02 -2.016017662182226e-02 1.49142e-11 6.75155e-10 2 -3.843638058919497e-01 -3.843638058828072e-01 9.14252e-12 1.53859e-11 3 -4.340282831550516e-01 -4.340282831611910e-01 6.13942e-12 1.15499e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -4.387947093276444e-03 -4.387947092783831e-03 4.92613e-13 4.18007e-12 2 -4.104815486235978e-01 -4.104815486199807e-01 3.61716e-12 2.35352e-11 3 -4.654348072053213e-01 -4.654348072045823e-01 7.39020e-13 5.77365e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -2.498904966090414e-01 -2.498904966244601e-01 1.54186e-11 7.23520e-11 2 3.785727592154310e-02 3.785727594859039e-02 2.70473e-11 3.93099e-11 3 4.248213790555522e-01 4.248213790579677e-01 2.41551e-12 1.67467e-10 ----------------------------------------------------------------------------------------------------- 30 In 1 1.623684923870992e-01 1.623684924074777e-01 2.03785e-11 4.69198e-11 2 -5.590993994151970e-01 -5.590993994159290e-01 7.31970e-13 5.53561e-11 3 -3.085451368722020e+00 -3.085451368729719e+00 7.69962e-12 8.05187e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 8.248056009569139e-01 8.248056009511453e-01 5.76861e-12 2.35318e-11 2 -1.807370790800300e+00 -1.807370790827903e+00 2.76028e-11 3.74623e-11 3 -8.473294709665334e-01 -8.473294709631620e-01 3.37141e-12 1.18942e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -3.276586164978120e+00 -3.276586164973799e+00 4.32143e-12 4.90510e-08 * 2 1.858297575046986e+00 1.858297575049192e+00 2.20557e-12 9.02700e-11 3 1.766798584936471e+00 1.766798584924826e+00 1.16456e-11 1.11295e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 7.39787e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.48262e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.48262e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.