!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 5.156218256118303e-01 7.12785e-12 1.87903e-11 2 5.178072960067199e-01 5.178072960142284e-01 7.50844e-12 1.27111e-10 3 5.596557233381203e-01 5.596557233250696e-01 1.30507e-11 8.33359e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -8.860441741194235e-02 -8.860441740829943e-02 3.64292e-12 7.39060e-11 2 -3.102688198288896e-01 -3.102688198374490e-01 8.55938e-12 3.86722e-10 3 3.943885241068267e-01 3.943885241083224e-01 1.49564e-12 1.48099e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 -2.112325050090199e-01 -2.112325050191913e-01 1.01714e-11 6.21106e-12 2 4.342227566264708e-01 4.342227566262326e-01 2.38143e-13 7.53095e-11 3 -2.178779323656064e-01 -2.178779323665814e-01 9.75053e-13 4.88758e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 3.545095721815834e-01 3.545095721928710e-01 1.12876e-11 5.51348e-12 2 -3.182869806464118e-01 -3.182869806606904e-01 1.42786e-11 3.48633e-11 3 -2.629667508471711e-01 -2.629667508503669e-01 3.19572e-12 3.62167e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 2.912773151846776e-02 2.912773151624795e-02 2.21981e-12 2.00449e-11 2 6.066730632940297e-01 6.066730632793293e-01 1.47004e-11 3.01528e-10 3 3.082481918592470e-01 3.082481918560956e-01 3.15142e-12 9.04094e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -5.772948637760352e-01 -5.772948637812400e-01 5.20473e-12 1.95604e-11 2 -9.970955200017403e-02 -9.970955202132316e-02 2.11491e-11 4.62499e-11 3 4.241037107538057e-01 4.241037107498711e-01 3.93457e-12 5.90200e-12 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -2.717211495399174e-01 -2.717211495398855e-01 3.18634e-14 1.13983e-10 2 -6.475833967697714e-02 -6.475833968640499e-02 9.42785e-12 1.81793e-09 * 3 -5.253182825042940e-01 -5.253182825152032e-01 1.09092e-11 6.20670e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -3.923975111736986e-01 -3.923975111811770e-01 7.47846e-12 6.61368e-11 2 -5.243161379394959e-01 -5.243161379018403e-01 3.76557e-11 1.57349e-09 * 3 -1.860525972254410e-01 -1.860525972106438e-01 1.47972e-11 8.13004e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 2.681455233596403e-01 2.681455233574215e-01 2.21873e-12 6.87471e-11 2 4.329327162604150e-02 4.329327162603200e-02 9.50628e-15 3.79482e-11 3 4.443806552619243e-01 4.443806552664623e-01 4.53798e-12 1.92598e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -1.819142167418847e-01 -1.819142167398421e-01 2.04259e-12 1.47453e-10 2 -2.959868227456884e-01 -2.959868227330222e-01 1.26662e-11 4.77323e-11 3 3.283879493697933e-01 3.283879493736951e-01 3.90182e-12 1.04138e-10 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -3.268096787362309e-01 -3.268096787454891e-01 9.25815e-12 1.63032e-11 2 -1.184039200394070e-01 -1.184039200442297e-01 4.82271e-12 4.15733e-11 3 -2.250844393406682e-01 -2.250844393349023e-01 5.76592e-12 1.55898e-10 ----------------------------------------------------------------------------------------------------- 12 Ga 1 4.545109843385314e-01 4.545109843299492e-01 8.58219e-12 2.83933e-11 2 -2.639239400577530e-01 -2.639239400578985e-01 1.45439e-13 1.66207e-10 3 3.846024441359067e-02 3.846024441289059e-02 7.00079e-13 4.44639e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -1.847718185373602e-01 -1.847718185284961e-01 8.86410e-12 2.38933e-11 2 1.961517677717365e-01 1.961517677688430e-01 2.89355e-12 7.03202e-11 3 -6.871649717696828e-01 -6.871649717715130e-01 1.83020e-12 1.47825e-10 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -5.583665061147826e-01 -5.583665060978218e-01 1.69608e-11 4.90340e-11 2 -4.961359699224314e-01 -4.961359699340175e-01 1.15861e-11 7.49829e-10 * 3 3.964449987684812e-01 3.964449987618303e-01 6.65085e-12 4.37224e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 8.151433623787082e-01 8.151433623894647e-01 1.07565e-11 5.02083e-11 2 1.170878736975501e-01 1.170878736890828e-01 8.46727e-12 2.88068e-11 3 5.518505971719363e-01 5.518505971988372e-01 2.69009e-11 5.35637e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 2.312912552204212e-01 2.312912552041885e-01 1.62327e-11 5.17895e-10 * 2 2.619174335221318e-01 2.619174335206566e-01 1.47526e-12 1.24021e-11 3 -2.957563815828760e-01 -2.957563816148116e-01 3.19356e-11 2.16554e-10 ----------------------------------------------------------------------------------------------------- 17 Ga 1 4.930835232862030e-01 4.930835232785044e-01 7.69862e-12 1.28227e-11 2 3.863392272511212e-01 3.863392272596185e-01 8.49731e-12 1.46517e-10 3 9.320732258776336e-02 9.320732255804338e-02 2.97200e-11 4.62139e-10 ----------------------------------------------------------------------------------------------------- 18 Ga 1 4.140012534800763e-02 4.140012533983582e-02 8.17182e-12 1.80244e-10 2 -1.786649867270662e-01 -1.786649867293263e-01 2.26011e-12 6.12835e-10 * 3 1.414041660850610e-01 1.414041660660824e-01 1.89787e-11 1.42676e-10 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -1.313786679924289e-01 -1.313786679760065e-01 1.64223e-11 1.00497e-10 2 5.598985127862244e-01 5.598985128144690e-01 2.82446e-11 3.22520e-10 3 -2.955537482501153e-01 -2.955537482625810e-01 1.24658e-11 7.53406e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 3.756212281893646e-01 3.756212281874288e-01 1.93584e-12 1.72469e-11 2 -1.308674298794125e-01 -1.308674298771337e-01 2.27879e-12 3.89945e-11 3 -5.404437181316293e-01 -5.404437181288830e-01 2.74625e-12 3.78353e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 1.096154523088523e-01 1.096154523048751e-01 3.97715e-12 7.07149e-11 2 2.583018229998189e-01 2.583018230020980e-01 2.27912e-12 4.46876e-11 3 3.376324256629527e-01 3.376324256573513e-01 5.60135e-12 1.02252e-09 * ----------------------------------------------------------------------------------------------------- 22 Ga 1 -1.037550736636772e-01 -1.037550736381721e-01 2.55051e-11 7.00139e-11 2 3.174415147191387e-01 3.174415147254622e-01 6.32355e-12 8.75792e-11 3 7.467422259315795e-01 7.467422259421651e-01 1.05856e-11 1.04417e-09 * ----------------------------------------------------------------------------------------------------- 23 Ga 1 -5.942464751972750e-01 -5.942464752014845e-01 4.20952e-12 1.18878e-10 2 4.417765002308733e-01 4.417765002318967e-01 1.02335e-12 8.84246e-11 3 -6.464168553504169e-01 -6.464168553276811e-01 2.27358e-11 1.44118e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 2.368376280258226e-01 2.368376280230678e-01 2.75477e-12 2.14311e-10 2 -2.461421316344619e-01 -2.461421316293496e-01 5.11224e-12 1.08709e-10 3 -5.513144471356667e-01 -5.513144471363580e-01 6.91336e-13 1.51403e-10 ----------------------------------------------------------------------------------------------------- 25 Ga 1 9.906008462808336e-02 9.906008462519476e-02 2.88859e-12 9.71054e-11 2 1.008753729294913e-01 1.008753729235014e-01 5.98982e-12 8.92169e-11 3 1.582329986588623e-01 1.582329986446020e-01 1.42603e-11 6.95802e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -3.731424836478150e-01 -3.731424836283161e-01 1.94989e-11 1.62803e-10 2 1.606350159263492e-01 1.606350159162750e-01 1.00741e-11 2.04002e-11 3 -4.522273706956313e-02 -4.522273713661137e-02 6.70482e-11 1.56339e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.163937643400652e-01 1.163937643379092e-01 2.15598e-12 5.89001e-11 2 -2.671025933396235e-01 -2.671025933388109e-01 8.12628e-13 1.77587e-10 3 2.117352176476451e-01 2.117352176481453e-01 5.00266e-13 2.30981e-10 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.830781815195577e-01 1.830781815108144e-01 8.74334e-12 4.34396e-11 2 -2.279376873878155e-01 -2.279376873909960e-01 3.18048e-12 2.73334e-10 3 -4.707786479827507e-01 -4.707786479901803e-01 7.42956e-12 4.33337e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 3.964514984686460e-01 3.964514984075684e-01 6.10775e-11 1.88045e-10 2 -2.657990694740411e-01 -2.657990694902127e-01 1.61716e-11 1.03292e-10 3 3.696661190108720e-01 3.696661190156806e-01 4.80865e-12 8.16373e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -5.206727778020989e-01 -5.206727778061078e-01 4.00890e-12 6.81006e-11 2 -4.279285017365752e-01 -4.279285017350095e-01 1.56575e-12 1.22227e-10 3 1.708890597384833e-01 1.708890597293459e-01 9.13741e-12 5.32034e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -3.755817856228463e-01 -3.755817856256029e-01 2.75663e-12 1.79592e-10 2 8.437003794138842e-02 8.437003795209128e-02 1.07029e-11 9.01139e-11 3 -3.281248491855540e-01 -3.281248491706638e-01 1.48902e-11 8.07836e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 1.719981902503559e-01 1.719981902605349e-01 1.01790e-11 1.47885e-11 2 -2.505585842928616e-01 -2.505585842953678e-01 2.50622e-12 3.13156e-11 3 -3.973537716255092e-01 -3.973537716281522e-01 2.64294e-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 -7.981642415369696e-01 7.95009e-12 1.15440e-10 2 -1.897594291429928e+00 -1.897594291419876e+00 1.00511e-11 4.64511e-10 3 -1.252923878963889e+00 -1.252923878958547e+00 5.34195e-12 6.53584e-11 ----------------------------------------------------------------------------------------------------- 2 In 1 1.382815798398119e+00 1.382815798390524e+00 7.59504e-12 8.71065e-11 2 1.070736367420733e+00 1.070736367391995e+00 2.87381e-11 9.82479e-11 3 -1.229280681143093e+00 -1.229280681147380e+00 4.28613e-12 1.08726e-09 * ----------------------------------------------------------------------------------------------------- 3 In 1 -8.571071018223246e-01 -8.571071018301731e-01 7.84850e-12 8.17820e-10 * 2 -1.117299908700514e+00 -1.117299908699319e+00 1.19571e-12 4.60676e-11 3 2.045441259809752e-01 2.045441259766499e-01 4.32529e-12 3.38448e-11 ----------------------------------------------------------------------------------------------------- 4 In 1 -1.068091570493891e+00 -1.068091570493696e+00 1.95621e-13 7.89413e-12 2 1.399542159121012e+00 1.399542159114628e+00 6.38445e-12 1.42688e-11 3 2.064223765980175e+00 2.064223765988599e+00 8.42393e-12 4.23940e-10 ----------------------------------------------------------------------------------------------------- 5 In 1 -4.781257221457520e-02 -4.781257221795258e-02 3.37737e-12 1.67545e-10 2 -8.225278353134383e-01 -8.225278353077592e-01 5.67912e-12 3.04190e-11 3 -1.058243268782652e+00 -1.058243268784008e+00 1.35603e-12 1.17811e-10 ----------------------------------------------------------------------------------------------------- 6 In 1 6.261165576988865e-01 6.261165577064670e-01 7.58049e-12 3.28084e-10 2 -1.401540636061018e-01 -1.401540635815711e-01 2.45307e-11 3.73678e-10 3 -5.295006792226262e-01 -5.295006792244217e-01 1.79545e-12 7.96486e-11 ----------------------------------------------------------------------------------------------------- 7 In 1 4.556701496830575e-01 4.556701496894908e-01 6.43335e-12 2.72541e-10 2 -2.807417915477498e-01 -2.807417915623924e-01 1.46426e-11 1.74197e-10 3 2.349642328899172e-01 2.349642328885668e-01 1.35039e-12 2.22985e-11 ----------------------------------------------------------------------------------------------------- 8 In 1 -3.740858990714639e-01 -3.740858990813999e-01 9.93600e-12 6.55597e-11 2 1.609409692428289e+00 1.609409692457104e+00 2.88152e-11 3.36926e-11 3 7.593513109510986e-01 7.593513109527711e-01 1.67244e-12 1.26900e-10 ----------------------------------------------------------------------------------------------------- 9 In 1 -2.295748148242818e-02 -2.295748148670745e-02 4.27927e-12 1.98983e-10 2 2.580370351143979e-01 2.580370351103305e-01 4.06730e-12 1.32520e-11 3 -8.897383605947830e-02 -8.897383605447361e-02 5.00469e-12 3.90808e-11 ----------------------------------------------------------------------------------------------------- 10 In 1 -3.019630188652098e-01 -3.019630188624686e-01 2.74125e-12 4.44220e-10 2 4.642555653430319e-02 4.642555653925482e-02 4.95163e-12 8.03368e-11 3 -5.219701113438620e-01 -5.219701113480207e-01 4.15878e-12 3.86864e-11 ----------------------------------------------------------------------------------------------------- 11 In 1 5.904534831456277e-01 5.904534831676560e-01 2.20283e-11 5.13843e-10 2 -7.451972211361111e-01 -7.451972211164297e-01 1.96814e-11 5.87270e-11 3 4.451420997486671e-01 4.451420997440811e-01 4.58594e-12 6.27972e-10 * ----------------------------------------------------------------------------------------------------- 12 In 1 -2.394463813412983e-01 -2.394463813422087e-01 9.10355e-13 8.37812e-11 2 1.384835775516241e-01 1.384835775606918e-01 9.06769e-12 3.59141e-10 3 1.549203880411913e-01 1.549203880409071e-01 2.84162e-13 4.04984e-11 ----------------------------------------------------------------------------------------------------- 13 In 1 -6.271214054245068e-01 -6.271214054325144e-01 8.00759e-12 6.80038e-11 2 -4.747535523679294e-02 -4.747535523280782e-02 3.98512e-12 6.25716e-11 3 -7.713851117036682e-01 -7.713851117017972e-01 1.87095e-12 7.27931e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 -2.432804500829127e-01 -2.432804500824137e-01 4.99073e-13 3.28941e-11 2 -1.847663591774307e-01 -1.847663591943080e-01 1.68774e-11 8.36924e-11 3 2.301238688400212e-01 2.301238688373481e-01 2.67314e-12 4.51039e-11 ----------------------------------------------------------------------------------------------------- 15 In 1 1.075036550930810e+00 1.075036550928773e+00 2.03659e-12 7.92415e-11 2 4.065281947966851e-01 4.065281948096062e-01 1.29211e-11 1.77307e-10 3 1.889035438820242e-02 1.889035438720173e-02 1.00069e-12 1.39695e-10 ----------------------------------------------------------------------------------------------------- 16 In 1 4.590593034398340e-01 4.590593034289421e-01 1.08919e-11 7.57559e-10 * 2 7.598146536321246e-01 7.598146536229982e-01 9.12648e-12 4.79019e-10 3 6.505778276470108e-01 6.505778276507130e-01 3.70226e-12 3.36240e-11 ----------------------------------------------------------------------------------------------------- 17 In 1 -1.079665964346436e-01 -1.079665964153913e-01 1.92523e-11 5.45590e-11 2 -1.413152958395220e+00 -1.413152958404366e+00 9.14580e-12 3.06202e-10 3 -1.302165327782029e+00 -1.302165327780484e+00 1.54521e-12 2.34632e-11 ----------------------------------------------------------------------------------------------------- 18 In 1 1.809574947764337e+00 1.809574947757914e+00 6.42264e-12 1.39240e-10 2 -5.457267099473495e-01 -5.457267099540577e-01 6.70819e-12 1.08340e-10 3 -6.146205337836663e-02 -6.146205339814497e-02 1.97783e-11 3.94794e-10 ----------------------------------------------------------------------------------------------------- 19 In 1 2.812586533571966e-01 2.812586533648015e-01 7.60492e-12 6.52065e-11 2 4.843531386284055e-01 4.843531386235847e-01 4.82081e-12 2.16518e-11 3 -4.415782783159700e-01 -4.415782783162530e-01 2.82996e-13 3.89218e-11 ----------------------------------------------------------------------------------------------------- 20 In 1 -3.863501694129720e-01 -3.863501694304857e-01 1.75137e-11 4.37168e-11 2 8.793501582155544e-01 8.793501582146001e-01 9.54348e-13 1.67011e-09 * 3 1.608305374033800e+00 1.608305374023125e+00 1.06759e-11 1.31226e-10 ----------------------------------------------------------------------------------------------------- 21 In 1 5.045468113765639e-01 5.045468113726946e-01 3.86924e-12 5.50617e-11 2 -2.960657682083891e-01 -2.960657682095481e-01 1.15896e-12 3.28808e-11 3 1.523541293478374e+00 1.523541293479510e+00 1.13554e-12 2.31113e-11 ----------------------------------------------------------------------------------------------------- 22 In 1 3.176094984167357e-01 3.176094984275947e-01 1.08589e-11 1.39269e-11 2 -3.043815488024019e-01 -3.043815488203381e-01 1.79362e-11 3.41005e-10 3 3.746137347469523e-01 3.746137347344932e-01 1.24591e-11 1.32533e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 -5.671018232981658e-01 -5.671018232915358e-01 6.63003e-12 8.06044e-12 2 5.609037977963944e-01 5.609037977855607e-01 1.08338e-11 3.06682e-11 3 -5.593646865916108e-01 -5.593646865824617e-01 9.14901e-12 7.63350e-11 ----------------------------------------------------------------------------------------------------- 24 In 1 -3.071295615956094e-01 -3.071295615826041e-01 1.30053e-11 2.73220e-10 2 -5.892106866310832e-01 -5.892106866427682e-01 1.16850e-11 3.44378e-10 3 -2.965508932654488e-01 -2.965508932686719e-01 3.22309e-12 1.35988e-10 ----------------------------------------------------------------------------------------------------- 25 In 1 -1.125788833578688e+00 -1.125788833575139e+00 3.54894e-12 9.16027e-11 2 9.636849823974877e-01 9.636849823810349e-01 1.64527e-11 9.14264e-11 3 -4.510093715990041e-01 -4.510093715937519e-01 5.25213e-12 5.20043e-11 ----------------------------------------------------------------------------------------------------- 26 In 1 1.341277681775107e-01 1.341277681731460e-01 4.36473e-12 5.02742e-11 2 -1.685451629645104e-01 -1.685451629649967e-01 4.86361e-13 7.28185e-11 3 -3.976089155999901e-02 -3.976089155617071e-02 3.82831e-12 6.88080e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 7.795345161071859e-01 7.795345161032666e-01 3.91931e-12 5.04375e-10 2 4.874801785436744e-01 4.874801785538996e-01 1.02252e-11 1.27259e-10 3 5.477614253727732e-01 5.477614253967115e-01 2.39383e-11 1.66237e-11 ----------------------------------------------------------------------------------------------------- 28 In 1 3.251272975386247e-01 3.251272975393244e-01 6.99718e-13 2.48224e-11 2 -2.998890444039287e-01 -2.998890443958782e-01 8.05050e-12 2.01436e-11 3 -3.420137694491396e-01 -3.420137694290675e-01 2.00721e-11 2.67805e-11 ----------------------------------------------------------------------------------------------------- 29 In 1 -1.900855439374382e+00 -1.900855439412020e+00 3.76377e-11 6.86946e-11 2 -5.131724029245880e-01 -5.131724028995733e-01 2.50147e-11 6.60779e-11 3 2.806565542889416e-01 2.806565543106871e-01 2.17455e-11 1.36323e-10 ----------------------------------------------------------------------------------------------------- 30 In 1 7.996855878779984e-01 7.996855878844505e-01 6.45217e-12 4.34275e-11 2 8.245745125468706e-01 8.245745125410944e-01 5.77627e-12 4.79220e-11 3 -1.072939501332668e+00 -1.072939501339864e+00 7.19669e-12 1.20603e-10 ----------------------------------------------------------------------------------------------------- 31 In 1 4.260641693688693e-01 4.260641693791598e-01 1.02905e-11 8.74185e-10 * 2 -6.650251049684743e-01 -6.650251049728423e-01 4.36795e-12 3.74487e-11 3 5.815235726057117e-01 5.815235726103808e-01 4.66904e-12 7.12734e-10 * ----------------------------------------------------------------------------------------------------- 32 In 1 -9.914585472433634e-01 -9.914585472239130e-01 1.94503e-11 4.02169e-11 2 1.416022086664552e-01 1.416022086645402e-01 1.91502e-12 7.49743e-11 3 3.399824114996922e-01 3.399824114953406e-01 4.35163e-12 3.69463e-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 1.912321375490488e-01 3.42937e-12 6.39533e-11 2 -2.175540210000535e+00 -2.175540210008346e+00 7.81020e-12 2.26468e-10 3 2.223929323938058e+00 2.223929323918437e+00 1.96203e-11 1.32609e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -1.942946833434793e+01 -1.942946833435640e+01 8.46256e-12 1.16580e-09 2 9.403657659029991e+00 9.403657659043230e+00 1.32392e-11 2.06537e-10 3 -9.587763732329018e+00 -9.587763732363960e+00 3.49427e-11 1.63213e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -8.240871666587998e+00 -8.240871666484500e+00 1.03498e-10 1.14516e-10 2 9.048936309415367e+00 9.048936309487516e+00 7.21485e-11 1.56119e-10 3 -5.191142044915015e+00 -5.191142044841586e+00 7.34293e-11 1.22211e-09 ----------------------------------------------------------------------------------------------------- 4 N 1 4.958046503288983e+01 4.958046503283200e+01 5.78311e-11 4.67118e-10 2 1.112000118072318e+01 1.112000118067572e+01 4.74607e-11 1.05281e-08 * 3 3.763045715971170e+01 3.763045715989706e+01 1.85359e-10 1.41217e-09 ----------------------------------------------------------------------------------------------------- 5 N 1 9.624391011576707e+00 9.624391011570923e+00 5.78382e-12 5.52927e-11 2 2.448098347207455e+00 2.448098347204474e+00 2.98161e-12 6.00804e-11 3 -1.228527560085965e+00 -1.228527560077751e+00 8.21432e-12 1.63747e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 -9.019185524843836e+00 -9.019185524837313e+00 6.52278e-12 1.33655e-10 2 5.114248196043564e+00 5.114248196055462e+00 1.18980e-11 9.44829e-10 3 4.823278661465715e-01 4.823278661173128e-01 2.92588e-11 1.13208e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 -4.232116363259881e+01 -4.232116363282944e+01 2.30628e-10 8.94119e-10 2 -1.437427771946523e+01 -1.437427771942350e+01 4.17266e-11 1.85221e-10 3 2.039718211694862e+01 2.039718211690109e+01 4.75282e-11 6.11502e-09 * ----------------------------------------------------------------------------------------------------- 8 N 1 3.871273081562572e+01 3.871273081576639e+01 1.40673e-10 1.94343e-09 2 -5.264528865462465e+00 -5.264528865469543e+00 7.07789e-12 7.06501e-09 * 3 -2.647850173143398e+01 -2.647850173151334e+01 7.93676e-11 8.87056e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 3.908736264012934e+00 3.908736264021006e+00 8.07221e-12 2.95893e-10 2 4.668849380666492e+00 4.668849380553858e+00 1.12633e-10 3.02587e-10 3 5.553247457105439e+00 5.553247457160077e+00 5.46381e-11 7.99681e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 2.710669480380304e+00 2.710669480309678e+00 7.06257e-11 1.63894e-10 2 -1.942432474386756e+00 -1.942432474405047e+00 1.82911e-11 3.84921e-10 3 -4.900458948472207e+00 -4.900458948479494e+00 7.28662e-12 7.19975e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 1.595465352644946e+01 1.595465352630518e+01 1.44283e-10 2.49167e-09 2 -3.570315151349698e+01 -3.570315151358384e+01 8.68638e-11 5.08506e-09 * 3 -5.968779117475731e+01 -5.968779117454329e+01 2.14015e-10 2.11993e-09 ----------------------------------------------------------------------------------------------------- 12 N 1 -1.049581334816298e+01 -1.049581334816269e+01 2.89546e-13 1.21400e-10 2 5.408019421100629e+00 5.408019421104188e+00 3.55893e-12 4.24618e-10 3 -5.175906423154249e+00 -5.175906423157151e+00 2.90168e-12 5.23380e-10 ----------------------------------------------------------------------------------------------------- 13 N 1 -1.126450537414761e+01 -1.126450537422942e+01 8.18119e-11 2.91628e-10 2 -1.700200263494712e+00 -1.700200263496502e+00 1.78968e-12 3.11530e-10 3 -4.194691250422229e-01 -4.194691250089470e-01 3.32759e-11 1.66417e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 2.888801325692783e+00 2.888801325712050e+00 1.92668e-11 2.82975e-10 2 1.039852053828767e+01 1.039852053828257e+01 5.09992e-12 2.11545e-10 3 -2.703950661601427e+00 -2.703950661594469e+00 6.95755e-12 4.85243e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 -1.646128949047066e+01 -1.646128949051704e+01 4.63771e-11 7.18845e-10 2 9.978214100965971e+00 9.978214100898802e+00 6.71694e-11 1.98872e-10 3 -4.857076457676003e+00 -4.857076457633795e+00 4.22080e-11 2.68628e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 2.280604146898566e+01 2.280604146901475e+01 2.90967e-11 1.35873e-09 2 -6.036878102041769e-01 -6.036878102154886e-01 1.13116e-11 2.22345e-10 3 -8.063743616291790e+00 -8.063743616289731e+00 2.05880e-12 6.01754e-09 * ----------------------------------------------------------------------------------------------------- 17 N 1 -9.975330518971596e-01 -9.975330519160982e-01 1.89386e-11 1.01425e-08 * 2 -1.021973674276824e+00 -1.021973674299847e+00 2.30234e-11 1.09171e-10 3 1.137937674506271e+00 1.137937674518934e+00 1.26630e-11 6.37939e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 -8.958932833306793e+01 -8.958932833284740e+01 2.20524e-10 2.80407e-09 2 -1.757657473199348e+01 -1.757657473199179e+01 1.69109e-12 6.36488e-09 * 3 2.395226359861964e+01 2.395226359863072e+01 1.10738e-11 2.42181e-10 ----------------------------------------------------------------------------------------------------- 19 N 1 2.090955673823942e+01 2.090955673825079e+01 1.13722e-11 1.01695e-08 * 2 -1.186198006819070e+01 -1.186198006825213e+01 6.14353e-11 4.68180e-10 3 -3.331821381200324e+01 -3.331821381198807e+01 1.51630e-11 7.33230e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.805655421640098e+01 -1.805655421637062e+01 3.03544e-11 4.65796e-10 2 1.219519398263651e+01 1.219519398262808e+01 8.42704e-12 2.22384e-10 3 -9.831982417896011e+00 -9.831982417880853e+00 1.51577e-11 4.28869e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 5.392369571392803e+01 5.392369571397715e+01 4.91198e-11 8.43684e-10 2 -3.899665885193241e+01 -3.899665885186813e+01 6.42757e-11 3.35504e-10 3 -6.038604311896997e+00 -6.038604312025859e+00 1.28862e-10 1.11239e-10 ----------------------------------------------------------------------------------------------------- 22 N 1 -2.793212693116212e+01 -2.793212693123427e+01 7.21521e-11 1.43439e-09 2 -6.433917269005887e+00 -6.433917269046293e+00 4.04059e-11 9.19131e-11 3 5.663361430000491e+01 5.663361429991053e+01 9.43743e-11 2.32737e-09 ----------------------------------------------------------------------------------------------------- 23 N 1 1.818497406208377e+01 1.818497406213365e+01 4.98801e-11 2.82323e-10 2 -1.082560311863385e+01 -1.082560311858989e+01 4.39595e-11 2.91662e-10 3 -1.609057432101280e+01 -1.609057432095296e+01 5.98384e-11 1.33239e-09 ----------------------------------------------------------------------------------------------------- 24 N 1 1.266292847398568e+01 1.266292847391818e+01 6.74945e-11 8.64194e-10 2 6.927038596200897e+01 6.927038596206674e+01 5.77671e-11 1.38735e-09 3 1.260064964053431e+01 1.260064964046677e+01 6.75389e-11 7.91444e-09 * ----------------------------------------------------------------------------------------------------- 25 N 1 -1.737874454248140e+01 -1.737874454241030e+01 7.11040e-11 1.98231e-10 2 -4.641056007674968e+00 -4.641056007748393e+00 7.34248e-11 2.54050e-10 3 3.811650514595611e+01 3.811650514575342e+01 2.02689e-10 2.28887e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 1.333237322926450e+01 1.333237322929813e+01 3.36264e-11 2.71148e-10 2 4.715225278934600e+01 4.715225278935625e+01 1.02531e-11 2.88204e-09 3 2.193863233652793e+01 2.193863233648249e+01 4.54357e-11 1.56547e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 3.309498870330714e+01 3.309498870337093e+01 6.37925e-11 1.41468e-09 2 -1.029205719899783e+01 -1.029205719894064e+01 5.71934e-11 4.01176e-10 3 6.260380614003477e+00 6.260380613920685e+00 8.27916e-11 1.85706e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 5.106974602525469e+00 5.106974602526837e+00 1.36779e-12 3.13163e-10 2 -8.358022811271679e+00 -8.358022811254365e+00 1.73142e-11 8.15527e-09 * 3 -2.010646537307685e+01 -2.010646537307383e+01 3.01981e-12 1.77836e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 1.489858298831184e+01 1.489858298836829e+01 5.64562e-11 7.36629e-10 2 1.818540984972207e+01 1.818540984979816e+01 7.60814e-11 4.95184e-10 3 -2.786671801982722e+00 -2.786671801829031e+00 1.53691e-10 2.94384e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 -1.306874041100914e+01 -1.306874041100755e+01 1.59517e-12 1.51434e-10 2 2.722946166919594e+01 2.722946166928174e+01 8.58051e-11 1.13579e-09 3 -8.953100423835883e+00 -8.953100423823559e+00 1.23244e-11 1.94646e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 -8.024306670833228e+00 -8.024306670838509e+00 5.28111e-12 7.63851e-10 2 -5.405984449172282e+01 -5.405984449173878e+01 1.59588e-11 6.69381e-10 3 1.296159463208357e+01 1.296159463210274e+01 1.91740e-11 2.41261e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -2.621216404679993e+01 -2.621216404676097e+01 3.89626e-11 1.30566e-09 2 -1.578974230613846e+01 -1.578974230613126e+01 7.20668e-12 3.57728e-10 3 -1.446877792862293e+01 -1.446877792869820e+01 7.52713e-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 = ----------------------- = 7.93286e-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 2.846873753758492e+00 6.58584e-12 1.22774e-09 2 6.044410476084352e+00 6.044410476091674e+00 7.32214e-12 1.85334e-09 3 3.632341246922741e+00 3.632341246912942e+00 9.79838e-12 1.18292e-10 ----------------------------------------------------------------------------------------------------- 2 In 1 -2.245294031177290e+00 -2.245294031147691e+00 2.95985e-11 2.10906e-10 2 -2.696524600722212e+00 -2.696524600697070e+00 2.51421e-11 2.41788e-10 3 1.595823386426470e-01 1.595823386481219e-01 5.47490e-12 1.31591e-10 ----------------------------------------------------------------------------------------------------- 3 In 1 -3.707944516040389e+00 -3.707944516037523e+00 2.86526e-12 9.98250e-11 2 -2.722756009808188e+00 -2.722756009809752e+00 1.56408e-12 2.30451e-11 3 -1.072286779924159e+00 -1.072286779903605e+00 2.05542e-11 1.90025e-10 ----------------------------------------------------------------------------------------------------- 4 In 1 5.268476602213351e-01 5.268476602232698e-01 1.93467e-12 1.77086e-11 2 -2.852131001163192e+00 -2.852131001157526e+00 5.66569e-12 7.87170e-11 3 -2.849277921986298e+00 -2.849277921978270e+00 8.02736e-12 1.76827e-09 ----------------------------------------------------------------------------------------------------- 5 In 1 8.923355603888821e+00 8.923355603914153e+00 2.53326e-11 4.07189e-10 2 -2.384792907116331e+00 -2.384792907121463e+00 5.13189e-12 8.31224e-11 3 6.316434435320835e+00 6.316434435336036e+00 1.52012e-11 1.33321e-07 * ----------------------------------------------------------------------------------------------------- 6 Ga 1 -8.376941906722067e-01 -8.376941906475761e-01 2.46306e-11 5.52668e-11 2 -7.326664785912610e-01 -7.326664785975249e-01 6.26388e-12 3.09949e-11 3 7.356407103392353e-01 7.356407103321869e-01 7.04836e-12 1.62518e-10 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -1.155965448619559e+01 -1.155965448616659e+01 2.90044e-11 1.02919e-10 2 1.094900969143208e+01 1.094900969155795e+01 1.25874e-10 9.89846e-07 * 3 5.212117004648693e-01 5.212117004839312e-01 1.90619e-11 7.02227e-12 ----------------------------------------------------------------------------------------------------- 8 N 1 5.290842742798582e+00 5.290842742787150e+00 1.14326e-11 8.24469e-11 2 3.597452327955653e+00 3.597452327940408e+00 1.52456e-11 1.12524e-09 3 3.702693318097389e+00 3.702693318104661e+00 7.27196e-12 6.37564e-09 * ----------------------------------------------------------------------------------------------------- 9 In 1 -8.681713632738238e-01 -8.681713632948582e-01 2.10344e-11 4.68443e-11 2 -2.073290990381166e+00 -2.073290990375078e+00 6.08846e-12 2.66835e-11 3 -2.295288804944502e+00 -2.295288804951982e+00 7.47935e-12 1.41600e-10 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.844805988649173e-01 -1.844805988544341e-01 1.04831e-11 6.23227e-07 * 2 -2.027904870054301e-01 -2.027904870220374e-01 1.66073e-11 4.42813e-07 * 3 2.177169366418965e-01 2.177169366367976e-01 5.09887e-12 7.87037e-12 ----------------------------------------------------------------------------------------------------- 11 In 1 -3.317283730184823e+00 -3.317283730184148e+00 6.75016e-13 7.49234e-10 2 5.291279990826651e+00 5.291279990862476e+00 3.58247e-11 1.45224e-09 3 3.224664231091373e-01 3.224664231065100e-01 2.62723e-12 1.00920e-10 ----------------------------------------------------------------------------------------------------- 12 Ga 1 3.326010501209275e+00 3.326010501214049e+00 4.77440e-12 3.30250e-10 2 -1.810244022739123e+00 -1.810244022705281e+00 3.38418e-11 4.38471e-11 3 1.660217971028915e+00 1.660217971016093e+00 1.28220e-11 2.60411e-10 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -2.009974382890647e-01 -2.009974382893666e-01 3.01897e-13 6.83982e-11 2 1.085435434701291e-01 1.085435434742750e-01 4.14596e-12 4.36370e-07 * 3 9.355434718184841e-01 9.355434718248899e-01 6.40588e-12 1.41487e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -5.497489820229520e-01 -5.497489820112877e-01 1.16642e-11 3.62977e-11 2 2.555110324272364e+00 2.555110324281806e+00 9.44222e-12 7.31667e-10 3 -2.609158609625881e+00 -2.609158609636963e+00 1.10818e-11 3.78138e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 4.187922994650690e-01 4.187922994350721e-01 2.99969e-11 1.27702e-10 2 -1.519031243604371e+00 -1.519031243597248e+00 7.12275e-12 1.34365e-09 3 2.489806076354593e+00 2.489806076358671e+00 4.07763e-12 7.65863e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 1.985921226391332e+00 1.985921226394281e+00 2.94986e-12 8.14797e-11 2 -1.071967641117586e+00 -1.071967641124416e+00 6.83054e-12 1.19189e-10 3 9.345836562213462e-01 9.345836562156202e-01 5.72598e-12 2.38393e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 3.674810162759420e-01 3.674810162744594e-01 1.48259e-12 3.57929e-11 2 6.551643169720404e-01 6.551643169717003e-01 3.40061e-13 8.57758e-12 3 4.330645993301890e-01 4.330645993303525e-01 1.63425e-13 2.73574e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.839294911581731e+00 -1.839294911602919e+00 2.11886e-11 2.07478e-11 2 1.561323391079495e+00 1.561323391071124e+00 8.37108e-12 1.07157e-10 3 2.389055509312394e-02 2.389055511036971e-02 1.72458e-11 1.92339e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 3.177106885994006e-01 3.177106886011064e-01 1.70575e-12 1.83915e-10 2 -5.963309624405636e-01 -5.963309624475550e-01 6.99141e-12 1.98694e-11 3 3.595850429951154e-02 3.595850431507346e-02 1.55619e-11 3.21641e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 6.344890879846692e-01 6.344890879839815e-01 6.87672e-13 2.23899e-11 2 -2.665644346537224e-01 -2.665644346539222e-01 1.99785e-13 9.17064e-11 3 -9.085880958361615e-01 -9.085880958355945e-01 5.66991e-13 5.28109e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 1.888022614093755e+00 1.888022614061887e+00 3.18687e-11 1.11916e-10 2 -6.869096264656286e-01 -6.869096264769240e-01 1.12954e-11 6.89957e-10 3 5.542592726772125e-02 5.542592727157830e-02 3.85705e-12 8.25463e-10 ----------------------------------------------------------------------------------------------------- 22 In 1 7.276333616446919e-01 7.276333616496432e-01 4.95126e-12 1.01222e-10 2 -1.036510700955857e+01 -1.036510700953285e+01 2.57181e-11 5.65317e-07 * 3 -9.034412739571682e+00 -9.034412739580770e+00 9.08784e-12 4.58153e-07 * ----------------------------------------------------------------------------------------------------- 23 N 1 -2.651890811342236e-01 -2.651890811328945e-01 1.32905e-12 6.20813e-11 2 1.110156808631295e-01 1.110156808646254e-01 1.49589e-12 1.22452e-11 3 -3.689665518434053e-01 -3.689665518398927e-01 3.51263e-12 4.96929e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 4.713083060858542e-01 4.713083060898946e-01 4.04038e-12 4.97136e-12 2 6.056636465979677e-01 6.056636466062334e-01 8.26572e-12 4.77024e-11 3 -4.014065846565084e-01 -4.014065846568661e-01 3.57714e-13 6.05715e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 1.440198638196463e+00 1.440198638203245e+00 6.78235e-12 1.82467e-11 2 1.614354706896619e+00 1.614354706890027e+00 6.59162e-12 1.28767e-09 3 -1.837427930298162e-01 -1.837427930374618e-01 7.64566e-12 6.98031e-10 ----------------------------------------------------------------------------------------------------- 26 In 1 -1.025883479210095e+00 -1.025883479211905e+00 1.81055e-12 4.25081e-09 * 2 -1.847059987320619e+00 -1.847059987325020e+00 4.40070e-12 1.39137e-09 3 1.871749765226825e-01 1.871749765255390e-01 2.85649e-12 4.33974e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 -2.016017663673649e-02 -2.016017662182225e-02 1.49142e-11 6.75155e-10 2 -3.843638058919497e-01 -3.843638058828076e-01 9.14219e-12 1.53859e-11 3 -4.340282831550516e-01 -4.340282831611914e-01 6.13981e-12 1.15500e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 -4.387947093276444e-03 -4.387947092783834e-03 4.92609e-13 4.18007e-12 2 -4.104815486235978e-01 -4.104815486199809e-01 3.61688e-12 2.35352e-11 3 -4.654348072053213e-01 -4.654348072045826e-01 7.38742e-13 5.77365e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -2.498904966090414e-01 -2.498904966244602e-01 1.54188e-11 7.23520e-11 2 3.785727592154310e-02 3.785727594859041e-02 2.70473e-11 3.93099e-11 3 4.248213790555522e-01 4.248213790579679e-01 2.41573e-12 1.67467e-10 ----------------------------------------------------------------------------------------------------- 30 In 1 1.623684923870992e-01 1.623684924074779e-01 2.03786e-11 4.69199e-11 2 -5.590993994151970e-01 -5.590993994159293e-01 7.32303e-13 5.53558e-11 3 -3.085451368722020e+00 -3.085451368729721e+00 7.70140e-12 8.05169e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 8.248056009569139e-01 8.248056009511440e-01 5.76994e-12 2.35340e-11 2 -1.807370790800300e+00 -1.807370790827904e+00 2.76041e-11 3.74620e-11 3 -8.473294709665334e-01 -8.473294709631626e-01 3.37086e-12 1.18942e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 -3.276586164978120e+00 -3.276586164973797e+00 4.32321e-12 4.90510e-08 * 2 1.858297575046986e+00 1.858297575049193e+00 2.20690e-12 9.02700e-11 3 1.766798584936471e+00 1.766798584924828e+00 1.16434e-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.