!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 5.156218256118306e-01 7.12808e-12 1.87901e-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 -8.860441740829945e-02 3.64289e-12 7.39060e-11 2 -3.102688198288896e-01 -3.102688198374490e-01 8.55938e-12 3.86722e-10 3 3.943885241068267e-01 3.943885241083225e-01 1.49575e-12 1.48100e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 -2.112325050090199e-01 -2.112325050191913e-01 1.01714e-11 6.21100e-12 2 4.342227566264708e-01 4.342227566262327e-01 2.38032e-13 7.53095e-11 3 -2.178779323656064e-01 -2.178779323665814e-01 9.75053e-13 4.88759e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 3.545095721815834e-01 3.545095721928710e-01 1.12876e-11 5.51359e-12 2 -3.182869806464118e-01 -3.182869806606905e-01 1.42787e-11 3.48632e-11 3 -2.629667508471711e-01 -2.629667508503669e-01 3.19572e-12 3.62169e-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 3.15137e-12 9.04097e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -5.772948637760352e-01 -5.772948637812405e-01 5.20528e-12 1.95598e-11 2 -9.970955200017403e-02 -9.970955202132317e-02 2.11491e-11 4.62499e-11 3 4.241037107538057e-01 4.241037107498712e-01 3.93446e-12 5.90200e-12 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -2.717211495399174e-01 -2.717211495398856e-01 3.17524e-14 1.13983e-10 2 -6.475833967697714e-02 -6.475833968640499e-02 9.42785e-12 1.81793e-09 * 3 -5.253182825042940e-01 -5.253182825152034e-01 1.09094e-11 6.20670e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -3.923975111736986e-01 -3.923975111811769e-01 7.47835e-12 6.61366e-11 2 -5.243161379394959e-01 -5.243161379018403e-01 3.76557e-11 1.57349e-09 * 3 -1.860525972254410e-01 -1.860525972106440e-01 1.47970e-11 8.13002e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 2.681455233596403e-01 2.681455233574215e-01 2.21873e-12 6.87471e-11 2 4.329327162604150e-02 4.329327162603201e-02 9.49935e-15 3.79482e-11 3 4.443806552619243e-01 4.443806552664624e-01 4.53809e-12 1.92599e-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 4.77324e-11 3 3.283879493697933e-01 3.283879493736951e-01 3.90182e-12 1.04138e-10 ----------------------------------------------------------------------------------------------------- 11 Ga 1 -3.268096787362309e-01 -3.268096787454891e-01 9.25821e-12 1.63037e-11 2 -1.184039200394070e-01 -1.184039200442297e-01 4.82274e-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 2.83931e-11 2 -2.639239400577530e-01 -2.639239400578985e-01 1.45439e-13 1.66207e-10 3 3.846024441359067e-02 3.846024441289060e-02 7.00065e-13 4.44639e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -1.847718185373602e-01 -1.847718185284961e-01 8.86410e-12 2.38932e-11 2 1.961517677717365e-01 1.961517677688430e-01 2.89352e-12 7.03203e-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 4.37221e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 8.151433623787082e-01 8.151433623894647e-01 1.07565e-11 5.02085e-11 2 1.170878736975501e-01 1.170878736890828e-01 8.46725e-12 2.88067e-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 2.619174335206565e-01 1.47532e-12 1.24022e-11 3 -2.957563815828760e-01 -2.957563816148117e-01 3.19357e-11 2.16554e-10 ----------------------------------------------------------------------------------------------------- 17 Ga 1 4.930835232862030e-01 4.930835232785046e-01 7.69840e-12 1.28225e-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 1.414041660660823e-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 -2.955537482625811e-01 1.24659e-11 7.53406e-11 ----------------------------------------------------------------------------------------------------- 20 Ga 1 3.756212281893646e-01 3.756212281874289e-01 1.93573e-12 1.72470e-11 2 -1.308674298794125e-01 -1.308674298771337e-01 2.27876e-12 3.89943e-11 3 -5.404437181316293e-01 -5.404437181288831e-01 2.74614e-12 3.78358e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 1.096154523088523e-01 1.096154523048752e-01 3.97712e-12 7.07149e-11 2 2.583018229998189e-01 2.583018230020981e-01 2.27923e-12 4.46878e-11 3 3.376324256629527e-01 3.376324256573514e-01 5.60130e-12 1.02252e-09 * ----------------------------------------------------------------------------------------------------- 22 Ga 1 -1.037550736636772e-01 -1.037550736381721e-01 2.55050e-11 7.00139e-11 2 3.174415147191387e-01 3.174415147254623e-01 6.32366e-12 8.75794e-11 3 7.467422259315795e-01 7.467422259421653e-01 1.05859e-11 1.04417e-09 * ----------------------------------------------------------------------------------------------------- 23 Ga 1 -5.942464751972750e-01 -5.942464752014848e-01 4.20974e-12 1.18878e-10 2 4.417765002308733e-01 4.417765002318968e-01 1.02346e-12 8.84247e-11 3 -6.464168553504169e-01 -6.464168553276813e-01 2.27356e-11 1.44122e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 2.368376280258226e-01 2.368376280230679e-01 2.75471e-12 2.14311e-10 2 -2.461421316344619e-01 -2.461421316293497e-01 5.11213e-12 1.08709e-10 3 -5.513144471356667e-01 -5.513144471363580e-01 6.91336e-13 1.51403e-10 ----------------------------------------------------------------------------------------------------- 25 Ga 1 9.906008462808336e-02 9.906008462519478e-02 2.88858e-12 9.71055e-11 2 1.008753729294913e-01 1.008753729235014e-01 5.98982e-12 8.92169e-11 3 1.582329986588623e-01 1.582329986446020e-01 1.42603e-11 6.95803e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -3.731424836478150e-01 -3.731424836283162e-01 1.94988e-11 1.62803e-10 2 1.606350159263492e-01 1.606350159162750e-01 1.00741e-11 2.04003e-11 3 -4.522273706956313e-02 -4.522273713661138e-02 6.70483e-11 1.56339e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.163937643400652e-01 1.163937643379092e-01 2.15597e-12 5.89001e-11 2 -2.671025933396235e-01 -2.671025933388110e-01 8.12517e-13 1.77587e-10 3 2.117352176476451e-01 2.117352176481454e-01 5.00294e-13 2.30981e-10 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.830781815195577e-01 1.830781815108144e-01 8.74331e-12 4.34395e-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 -2.657990694902128e-01 1.61717e-11 1.03292e-10 3 3.696661190108720e-01 3.696661190156806e-01 4.80865e-12 8.16373e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -5.206727778020989e-01 -5.206727778061070e-01 4.00813e-12 6.80999e-11 2 -4.279285017365752e-01 -4.279285017350095e-01 1.56569e-12 1.22228e-10 3 1.708890597384833e-01 1.708890597293458e-01 9.13744e-12 5.32036e-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 -3.281248491706639e-01 1.48901e-11 8.07834e-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 -3.973537716281523e-01 2.64305e-12 9.17876e-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 -7.981642415369697e-01 7.94997e-12 1.15440e-10 2 -1.897594291429928e+00 -1.897594291419877e+00 1.00506e-11 4.64511e-10 3 -1.252923878963889e+00 -1.252923878958548e+00 5.34106e-12 6.53579e-11 ----------------------------------------------------------------------------------------------------- 2 In 1 1.382815798398119e+00 1.382815798390524e+00 7.59481e-12 8.71077e-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 4.32526e-12 3.38449e-11 ----------------------------------------------------------------------------------------------------- 4 In 1 -1.068091570493891e+00 -1.068091570493696e+00 1.95177e-13 7.89413e-12 2 1.399542159121012e+00 1.399542159114628e+00 6.38400e-12 1.42688e-11 3 2.064223765980175e+00 2.064223765988600e+00 8.42437e-12 4.23939e-10 ----------------------------------------------------------------------------------------------------- 5 In 1 -4.781257221457520e-02 -4.781257221795258e-02 3.37738e-12 1.67545e-10 2 -8.225278353134383e-01 -8.225278353077595e-01 5.67879e-12 3.04189e-11 3 -1.058243268782652e+00 -1.058243268784009e+00 1.35669e-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 7.96482e-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 2.349642328885669e-01 1.35034e-12 2.22985e-11 ----------------------------------------------------------------------------------------------------- 8 In 1 -3.740858990714639e-01 -3.740858990813999e-01 9.93600e-12 6.55596e-11 2 1.609409692428289e+00 1.609409692457104e+00 2.88152e-11 3.36922e-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 -8.897383605447363e-02 5.00466e-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 -5.219701113480208e-01 4.15890e-12 3.86854e-11 ----------------------------------------------------------------------------------------------------- 11 In 1 5.904534831456277e-01 5.904534831676560e-01 2.20283e-11 5.13843e-10 2 -7.451972211361111e-01 -7.451972211164298e-01 1.96813e-11 5.87276e-11 3 4.451420997486671e-01 4.451420997440813e-01 4.58583e-12 6.27972e-10 * ----------------------------------------------------------------------------------------------------- 12 In 1 -2.394463813412983e-01 -2.394463813422087e-01 9.10411e-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 -6.271214054325146e-01 8.00782e-12 6.80038e-11 2 -4.747535523679294e-02 -4.747535523280782e-02 3.98512e-12 6.25716e-11 3 -7.713851117036682e-01 -7.713851117017974e-01 1.87084e-12 7.27937e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 -2.432804500829127e-01 -2.432804500824137e-01 4.99017e-13 3.28941e-11 2 -1.847663591774307e-01 -1.847663591943081e-01 1.68774e-11 8.36924e-11 3 2.301238688400212e-01 2.301238688373481e-01 2.67308e-12 4.51039e-11 ----------------------------------------------------------------------------------------------------- 15 In 1 1.075036550930810e+00 1.075036550928773e+00 2.03659e-12 7.92415e-11 2 4.065281947966851e-01 4.065281948096064e-01 1.29213e-11 1.77307e-10 3 1.889035438820242e-02 1.889035438720173e-02 1.00068e-12 1.39695e-10 ----------------------------------------------------------------------------------------------------- 16 In 1 4.590593034398340e-01 4.590593034289421e-01 1.08918e-11 7.57559e-10 * 2 7.598146536321246e-01 7.598146536229982e-01 9.12648e-12 4.79019e-10 3 6.505778276470108e-01 6.505778276507133e-01 3.70248e-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 9.14602e-12 3.06200e-10 3 -1.302165327782029e+00 -1.302165327780484e+00 1.54476e-12 2.34632e-11 ----------------------------------------------------------------------------------------------------- 18 In 1 1.809574947764337e+00 1.809574947757914e+00 6.42242e-12 1.39241e-10 2 -5.457267099473495e-01 -5.457267099540574e-01 6.70786e-12 1.08341e-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 4.843531386235848e-01 4.82070e-12 2.16518e-11 3 -4.415782783159700e-01 -4.415782783162531e-01 2.83107e-13 3.89217e-11 ----------------------------------------------------------------------------------------------------- 20 In 1 -3.863501694129720e-01 -3.863501694304855e-01 1.75135e-11 4.37166e-11 2 8.793501582155544e-01 8.793501582146001e-01 9.54348e-13 1.67011e-09 * 3 1.608305374033800e+00 1.608305374023125e+00 1.06757e-11 1.31225e-10 ----------------------------------------------------------------------------------------------------- 21 In 1 5.045468113765639e-01 5.045468113726947e-01 3.86913e-12 5.50618e-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 1.39270e-11 2 -3.043815488024019e-01 -3.043815488203381e-01 1.79362e-11 3.41005e-10 3 3.746137347469523e-01 3.746137347344933e-01 1.24590e-11 1.32533e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 -5.671018232981658e-01 -5.671018232915360e-01 6.62981e-12 8.06044e-12 2 5.609037977963944e-01 5.609037977855607e-01 1.08338e-11 3.06680e-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 -4.510093715937520e-01 5.25202e-12 5.20043e-11 ----------------------------------------------------------------------------------------------------- 26 In 1 1.341277681775107e-01 1.341277681731460e-01 4.36468e-12 5.02741e-11 2 -1.685451629645104e-01 -1.685451629649967e-01 4.86361e-13 7.28184e-11 3 -3.976089155999901e-02 -3.976089155617071e-02 3.82831e-12 6.88082e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 7.795345161071859e-01 7.795345161032666e-01 3.91931e-12 5.04375e-10 2 4.874801785436744e-01 4.874801785538998e-01 1.02254e-11 1.27259e-10 3 5.477614253727732e-01 5.477614253967117e-01 2.39385e-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 -1.900855439412018e+00 3.76359e-11 6.86928e-11 2 -5.131724029245880e-01 -5.131724028995734e-01 2.50145e-11 6.60783e-11 3 2.806565542889416e-01 2.806565543106872e-01 2.17456e-11 1.36323e-10 ----------------------------------------------------------------------------------------------------- 30 In 1 7.996855878779984e-01 7.996855878844508e-01 6.45239e-12 4.34275e-11 2 8.245745125468706e-01 8.245745125410946e-01 5.77605e-12 4.79222e-11 3 -1.072939501332668e+00 -1.072939501339865e+00 7.19713e-12 1.20603e-10 ----------------------------------------------------------------------------------------------------- 31 In 1 4.260641693688693e-01 4.260641693791599e-01 1.02907e-11 8.74185e-10 * 2 -6.650251049684743e-01 -6.650251049728425e-01 4.36817e-12 3.74487e-11 3 5.815235726057117e-01 5.815235726103808e-01 4.66904e-12 7.12734e-10 * ----------------------------------------------------------------------------------------------------- 32 In 1 -9.914585472433634e-01 -9.914585472239120e-01 1.94513e-11 4.02184e-11 2 1.416022086664552e-01 1.416022086645403e-01 1.91497e-12 7.49744e-11 3 3.399824114996922e-01 3.399824114953407e-01 4.35152e-12 3.69462e-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 5.581509765094718e-01 5.581509765242141e-01 1.47423e-11 7.51794e-11 2 -3.267694192903292e+00 -3.267694192889568e+00 1.37246e-11 7.49485e-11 3 -1.721834675451010e+00 -1.721834675415713e+00 3.52973e-11 7.38518e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 -5.548109457097510e+00 -5.548109457091811e+00 5.69944e-12 1.00047e-10 2 5.419829936108538e+00 5.419829936127042e+00 1.85034e-11 2.21146e-10 3 -2.595701601417378e+00 -2.595701601430591e+00 1.32130e-11 1.21523e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -5.388879976387402e+00 -5.388879976346453e+00 4.09495e-11 8.00474e-10 2 -2.806334543957588e+00 -2.806334543955320e+00 2.26841e-12 2.65339e-11 3 -7.605195594394578e-01 -7.605195594687741e-01 2.93163e-11 1.61969e-09 * ----------------------------------------------------------------------------------------------------- 4 N 1 3.784393970851803e+00 3.784393970866381e+00 1.45781e-11 5.53762e-09 * 2 -1.893733665913331e+00 -1.893733665880835e+00 3.24953e-11 6.80151e-11 3 2.162594613542734e+00 2.162594613512033e+00 3.07008e-11 7.04792e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 3.714529731745841e+00 3.714529731740957e+00 4.88365e-12 1.03280e-10 2 -8.053189009861393e+00 -8.053189009865610e+00 4.21707e-12 3.14731e-10 3 -1.538270440175785e+00 -1.538270440207354e+00 3.15687e-11 4.14973e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 4.068314396289351e+00 4.068314396309030e+00 1.96794e-11 7.14646e-10 2 -8.704014393847961e-01 -8.704014393826375e-01 2.15861e-12 1.02637e-10 3 -1.781261739430377e+00 -1.781261739444125e+00 1.37483e-11 7.61662e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 -9.367955670523015e+00 -9.367955670543646e+00 2.06306e-11 5.51507e-10 2 5.292567513801383e+00 5.292567513755096e+00 4.62865e-11 2.64269e-10 3 -2.373204098358535e+00 -2.373204098333186e+00 2.53486e-11 7.92197e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.563350903119203e-01 -1.563350903063160e-01 5.60435e-12 2.70101e-10 2 2.060823257462908e+00 2.060823257390040e+00 7.28679e-11 1.52178e-09 * 3 9.587381047820516e-01 9.587381048366329e-01 5.45813e-11 6.81313e-10 ----------------------------------------------------------------------------------------------------- 9 N 1 -1.158840140519504e+00 -1.158840140520481e+00 9.76774e-13 1.53824e-10 2 1.228939635903366e+00 1.228939635908701e+00 5.33484e-12 8.32896e-10 3 -4.321195414891045e+00 -4.321195414888157e+00 2.88836e-12 3.25100e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 3.098530870171316e-01 3.098530870111731e-01 5.95846e-12 2.73485e-10 2 1.712294286886367e+00 1.712294286892769e+00 6.40132e-12 2.38125e-11 3 -3.576559781059551e+00 -3.576559781050616e+00 8.93463e-12 8.58788e-10 ----------------------------------------------------------------------------------------------------- 11 N 1 1.955485416606057e+00 1.955485416615129e+00 9.07163e-12 2.57829e-10 2 -6.192043430595243e+00 -6.192043430596677e+00 1.43352e-12 2.70806e-10 3 -4.762040822917884e+00 -4.762040822916823e+00 1.06049e-12 5.29335e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 2.814270979144298e-01 2.814270979279898e-01 1.35600e-11 5.34316e-11 2 6.260701463408672e-01 6.260701463397632e-01 1.10401e-12 3.52889e-11 3 1.505538981389769e+00 1.505538981392494e+00 2.72515e-12 3.54747e-11 ----------------------------------------------------------------------------------------------------- 13 N 1 -2.647859463256682e+00 -2.647859463263284e+00 6.60227e-12 9.78475e-10 2 2.778099096101121e+00 2.778099096102656e+00 1.53522e-12 3.75517e-11 3 -2.969952433841743e-01 -2.969952433280925e-01 5.60818e-11 3.38866e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 9.272882267121298e-01 9.272882267112268e-01 9.03055e-13 1.29946e-11 2 6.421813277270820e-01 6.421813277106644e-01 1.64176e-11 1.77967e-11 3 -1.013726734773386e+00 -1.013726734778053e+00 4.66649e-12 2.95783e-11 ----------------------------------------------------------------------------------------------------- 15 N 1 4.570104996579927e+00 4.570104996592870e+00 1.29434e-11 1.54429e-10 2 1.968548196146791e+00 1.968548196158286e+00 1.14950e-11 4.94724e-10 3 3.000046219087640e+00 3.000046219077302e+00 1.03384e-11 1.04102e-10 ----------------------------------------------------------------------------------------------------- 16 N 1 2.512173619021632e+00 2.512173619023398e+00 1.76614e-12 1.62566e-10 2 1.812988653202968e+00 1.812988653195599e+00 7.36922e-12 6.15963e-11 3 -3.176670578168926e-01 -3.176670578084511e-01 8.44153e-12 1.08056e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.114661494386164e-01 -1.114661494352907e-01 3.32569e-12 2.04079e-11 2 -2.752134494301206e+00 -2.752134494302594e+00 1.38867e-12 1.82926e-10 3 -7.554004248031991e-01 -7.554004248261680e-01 2.29688e-11 7.95893e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 -3.438471305604239e+00 -3.438471305609910e+00 5.67146e-12 6.29532e-11 2 5.254394921439543e+00 5.254394921426584e+00 1.29585e-11 1.85898e-10 3 2.415875850272572e+00 2.415875850270696e+00 1.87583e-12 2.90994e-09 * ----------------------------------------------------------------------------------------------------- 19 N 1 -1.528396279402546e+00 -1.528396279404441e+00 1.89493e-12 9.66447e-11 2 -2.316175156962930e+00 -2.316175156961041e+00 1.88871e-12 4.25429e-11 3 1.381999033599951e+00 1.381999033585178e+00 1.47726e-11 1.60207e-10 ----------------------------------------------------------------------------------------------------- 20 N 1 -1.550007891810981e+00 -1.550007891810623e+00 3.58158e-13 4.58281e-10 2 3.466183882307743e-01 3.466183882339722e-01 3.19789e-12 1.89174e-10 3 3.042141470800275e+00 3.042141470817237e+00 1.69615e-11 1.50607e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 3.344851152755900e+00 3.344851152764996e+00 9.09628e-12 4.70972e-10 2 -4.310942217203007e+00 -4.310942217286068e+00 8.30616e-11 1.49495e-10 3 4.890951893912069e-01 4.890951893925602e-01 1.35336e-12 4.91447e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 4.200060403157464e+00 4.200060403167694e+00 1.02300e-11 1.10728e-10 2 -9.212875298455270e-03 -9.212875314570757e-03 1.61155e-11 1.63489e-09 * 3 3.222851026771167e+00 3.222851026806407e+00 3.52407e-11 2.46305e-10 ----------------------------------------------------------------------------------------------------- 23 N 1 1.526366192857903e+00 1.526366192851620e+00 6.28320e-12 2.03539e-10 2 -1.511485651321561e+00 -1.511485651358800e+00 3.72389e-11 2.95992e-11 3 1.305341963091634e+00 1.305341963099534e+00 7.90012e-12 1.24731e-09 * ----------------------------------------------------------------------------------------------------- 24 N 1 1.064593392974222e-02 1.064593396345691e-02 3.37147e-11 1.53041e-10 2 8.410834894732315e-01 8.410834894667769e-01 6.45461e-12 2.28615e-10 3 2.283976259111779e+00 2.283976259111834e+00 5.46230e-14 2.12268e-10 ----------------------------------------------------------------------------------------------------- 25 N 1 -8.260605480507515e+00 -8.260605480516633e+00 9.11804e-12 8.37888e-10 2 -4.223659352946478e+00 -4.223659352958510e+00 1.20322e-11 7.98090e-11 3 5.399668642293844e-01 5.399668642292843e-01 1.00142e-13 1.79648e-09 * ----------------------------------------------------------------------------------------------------- 26 N 1 -2.255135714879649e-01 -2.255135714822872e-01 5.67776e-12 1.38697e-10 2 5.143628202608782e+00 5.143628202567051e+00 4.17311e-11 4.25882e-11 3 3.490461666825188e+00 3.490461666820120e+00 5.06795e-12 1.15605e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 6.792737482256505e+00 6.792737482208835e+00 4.76694e-11 4.69749e-10 2 5.447294239851510e-01 5.447294239658028e-01 1.93482e-11 4.18057e-11 3 1.011084846636602e+00 1.011084846633019e+00 3.58313e-12 5.15146e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 -9.046877146345548e-01 -9.046877146344431e-01 1.11688e-13 1.55941e-10 2 1.270889836593696e+00 1.270889836596721e+00 3.02447e-12 1.31522e-10 3 -1.504261975066145e+00 -1.504261975066182e+00 3.70814e-14 6.85487e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 -7.944591198945592e-01 -7.944591198931868e-01 1.37235e-12 2.16276e-10 2 -1.845756609307277e+00 -1.845756609307563e+00 2.85993e-13 6.71614e-09 * 3 -4.260829462674008e+00 -4.260829462625945e+00 4.80629e-11 1.33928e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 -9.632649074347766e-01 -9.632649074296457e-01 5.13090e-12 2.01090e-10 2 2.981499063907574e+00 2.981499063917270e+00 9.69669e-12 6.26799e-10 3 -2.455902251166038e+00 -2.455902251162396e+00 3.64198e-12 3.41810e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 1.577642151243970e+00 1.577642151230618e+00 1.33520e-11 2.20500e-10 2 -1.350894104825687e+00 -1.350894104818446e+00 7.24154e-12 5.89081e-10 3 4.418129562737473e+00 4.418129562738688e+00 1.21503e-12 3.09443e-10 ----------------------------------------------------------------------------------------------------- 32 N 1 1.910827382862527e+00 1.910827382861254e+00 1.27298e-12 6.56286e-11 2 1.478471368862098e+00 1.478471368849278e+00 1.28197e-11 8.82561e-11 3 2.807529630555440e+00 2.807529630554872e+00 5.67990e-13 3.99147e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 3.16691e-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. MIXED STRUCTURE -- Species = Ga In N | a0 = 5.346436250758173 | (Configuration in file "config-GaInN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 7.477630677685242e-01 7.477630677695623e-01 1.03806e-12 4.08064e-10 2 -1.237580102176978e-01 -1.237580102245948e-01 6.89698e-12 3.13533e-11 3 5.497162104172143e-01 5.497162104183356e-01 1.12133e-12 5.35675e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 6.470482389622974e+00 6.470482389615283e+00 7.69163e-12 1.08458e-08 * 2 -5.987511863331332e+00 -5.987511863342254e+00 1.09219e-11 2.27110e-10 3 -6.532446833756685e-01 -6.532446833790073e-01 3.33877e-12 3.00003e-11 ----------------------------------------------------------------------------------------------------- 3 In 1 4.542252160900913e+00 4.542252160902666e+00 1.75326e-12 9.59085e-10 2 6.822989880733791e+00 6.822989880686912e+00 4.68781e-11 1.95123e-08 * 3 6.315882683905465e+00 6.315882683900416e+00 5.04929e-12 4.33272e-08 * ----------------------------------------------------------------------------------------------------- 4 N 1 -3.585189239168537e+00 -3.585189239178593e+00 1.00555e-11 1.69919e-10 2 -3.252994625902994e+00 -3.252994625885855e+00 1.71392e-11 7.11142e-11 3 2.522782780206352e-01 2.522782780318631e-01 1.12279e-11 2.97152e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 -3.680002197515664e-01 -3.680002197547314e-01 3.16502e-12 1.84533e-11 2 -4.875298297723787e-01 -4.875298297579642e-01 1.44145e-11 6.77917e-11 3 9.973193869117000e-02 9.973193869133426e-02 1.64257e-13 3.02129e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -3.859789911774836e+00 -3.859789911775384e+00 5.48006e-13 1.93019e-10 2 5.581285228596858e+00 5.581285228589832e+00 7.02638e-12 7.74287e-11 3 2.507398500558559e-01 2.507398500535636e-01 2.29228e-12 2.35596e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 7.636986036215621e-01 7.636986036172969e-01 4.26514e-12 2.35150e-11 2 -1.517913838108170e-01 -1.517913838178350e-01 7.01800e-12 3.05903e-10 3 2.211009507033744e-01 2.211009507014210e-01 1.95344e-12 6.33470e-11 ----------------------------------------------------------------------------------------------------- 8 In 1 -5.577857535946114e+00 -5.577857535959518e+00 1.34044e-11 9.76517e-11 2 -3.094582209089777e+00 -3.094582209120472e+00 3.06941e-11 1.26202e-10 3 3.764907072869297e+00 3.764907072856719e+00 1.25779e-11 7.04001e-11 ----------------------------------------------------------------------------------------------------- 9 N 1 -6.638596880354002e+00 -6.638596880365653e+00 1.16511e-11 1.56615e-10 2 6.998483974788042e+00 6.998483974799757e+00 1.17151e-11 1.45373e-08 * 3 -3.951198040250254e-01 -3.951198040418485e-01 1.68232e-11 5.63630e-11 ----------------------------------------------------------------------------------------------------- 10 In 1 2.450782641551108e-01 2.450782641605704e-01 5.45958e-12 6.04780e-10 2 -6.398605951882645e-01 -6.398605951904247e-01 2.16016e-12 7.61902e-10 3 8.283569542649338e-01 8.283569542626411e-01 2.29272e-12 4.24711e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 8.322318385178091e+00 8.322318385201360e+00 2.32685e-11 8.81357e-09 * 2 3.888025523645544e+00 3.888025523656437e+00 1.08935e-11 1.10362e-10 3 -5.890993492881493e+00 -5.890993492898355e+00 1.68621e-11 5.28988e-09 * ----------------------------------------------------------------------------------------------------- 12 Ga 1 5.589049059851341e-01 5.589049059935135e-01 8.37941e-12 6.01630e-11 2 1.710451655772522e+00 1.710451655773246e+00 7.23421e-13 2.45302e-10 3 -1.595942156620997e+00 -1.595942156619493e+00 1.50391e-12 2.65405e-11 ----------------------------------------------------------------------------------------------------- 13 In 1 3.572231135361096e+00 3.572231135363958e+00 2.86171e-12 5.09960e-09 * 2 -6.361978670541244e+00 -6.361978670540725e+00 5.19584e-13 4.54684e-09 * 3 -1.977753792246674e+00 -1.977753792247106e+00 4.31655e-13 3.68170e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -1.839444422049994e+00 -1.839444422050884e+00 8.89511e-13 1.64516e-10 2 3.333342838648155e-01 3.333342838654635e-01 6.47982e-13 8.96511e-12 3 2.945804943647386e+00 2.945804943654272e+00 6.88605e-12 8.07865e-11 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -8.503133819013117e-01 -8.503133819064693e-01 5.15765e-12 1.39783e-10 2 -2.010535757600495e-01 -2.010535757555024e-01 4.54703e-12 3.60654e-11 3 -1.054919915063942e+00 -1.054919915063111e+00 8.30891e-13 4.63745e-11 ----------------------------------------------------------------------------------------------------- 16 In 1 -9.341724612086300e-02 -9.341724613344347e-02 1.25805e-11 2.00183e-10 2 8.904594409517609e-01 8.904594409747795e-01 2.30186e-11 5.53596e-11 3 -3.104135794561656e+00 -3.104135794556025e+00 5.63105e-12 5.33191e-09 * ----------------------------------------------------------------------------------------------------- 17 In 1 1.161047171372926e+00 1.161047171371848e+00 1.07847e-12 1.61236e-09 * 2 9.407525487433255e-01 9.407525487506110e-01 7.28551e-12 3.55330e-11 3 -1.242836894132437e-02 -1.242836893775386e-02 3.57051e-12 1.35488e-10 ----------------------------------------------------------------------------------------------------- 18 Ga 1 2.869030970981834e+00 2.869030970995543e+00 1.37095e-11 8.56066e-11 2 -4.108901687241981e+00 -4.108901687258834e+00 1.68532e-11 2.36604e-10 3 -6.882390079474448e+00 -6.882390079508721e+00 3.42721e-11 2.10116e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 4.061342861613650e-01 4.061342861611518e-01 2.13218e-13 3.21097e-10 2 -7.739140157188095e-01 -7.739140157145926e-01 4.21685e-12 4.18683e-11 3 1.126178559806214e-01 1.126178559843009e-01 3.67946e-12 5.16301e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 -8.333733595741258e-01 -8.333733595803756e-01 6.24978e-12 3.14001e-11 2 -3.136662062782860e-01 -3.136662063201335e-01 4.18475e-11 5.94430e-11 3 4.513582210704433e-01 4.513582210687044e-01 1.73894e-12 1.63982e-09 * ----------------------------------------------------------------------------------------------------- 21 Ga 1 -2.173635532646061e+00 -2.173635532668266e+00 2.22049e-11 1.01550e-10 2 5.939750724571818e-01 5.939750724662448e-01 9.06297e-12 1.65510e-10 3 -2.082789027454170e+00 -2.082789027436159e+00 1.80114e-11 1.04523e-10 ----------------------------------------------------------------------------------------------------- 22 Ga 1 -5.974999701230834e-01 -5.974999701230381e-01 4.52971e-14 4.88457e-11 2 1.756187918554499e+00 1.756187918541114e+00 1.33853e-11 9.41742e-11 3 2.873137776857625e+00 2.873137776915194e+00 5.75695e-11 3.26876e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 -4.043729442410458e-01 -4.043729442432938e-01 2.24809e-12 6.57189e-11 2 4.399268601547444e-01 4.399268601607264e-01 5.98194e-12 2.91363e-11 3 -8.380910220261322e-01 -8.380910220280420e-01 1.90981e-12 4.75868e-11 ----------------------------------------------------------------------------------------------------- 24 In 1 -2.783922823644281e-01 -2.783922823712648e-01 6.83670e-12 2.30472e-11 2 3.217987779365707e-01 3.217987779073910e-01 2.91797e-11 5.48172e-11 3 -7.871243234098967e-01 -7.871243234110659e-01 1.16918e-12 2.20330e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -5.326780095812952e+00 -5.326780095810584e+00 2.36788e-12 1.39152e-10 2 -1.861580884636526e+00 -1.861580884629832e+00 6.69420e-12 3.97355e-10 3 7.269566545249273e+00 7.269566545270131e+00 2.08589e-11 7.24505e-11 ----------------------------------------------------------------------------------------------------- 26 In 1 6.453893567811475e-01 6.453893567755232e-01 5.62428e-12 4.68423e-11 2 -7.344773079396568e-01 -7.344773079371317e-01 2.52509e-12 1.63263e-09 * 3 6.366679757681841e-01 6.366679757695175e-01 1.33338e-12 1.23354e-11 ----------------------------------------------------------------------------------------------------- 27 In 1 3.231766130901693e+00 3.231766130910155e+00 8.46123e-12 1.75148e-10 2 2.415721955170627e+00 2.415721955169073e+00 1.55387e-12 1.89241e-10 3 -1.879794622951429e+00 -1.879794622965225e+00 1.37961e-11 1.13483e-10 ----------------------------------------------------------------------------------------------------- 28 Ga 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 2.87090e-04 * 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 7.24373e-02 * ----------------------------------------------------------------------------------------------------- 29 Ga 1 -5.800906095166712e-01 -5.800906095189114e-01 2.24021e-12 9.88779e-11 2 5.197575333857303e-01 5.197575333732201e-01 1.25102e-11 1.20776e-10 3 4.513813087681154e-01 4.513813087950290e-01 2.69136e-11 6.94586e-10 ----------------------------------------------------------------------------------------------------- 30 N 1 2.229176652952152e+00 2.229176652956800e+00 4.64784e-12 6.32525e-11 2 -2.459408989569022e-01 -2.459408989610339e-01 4.13169e-12 1.42345e-11 3 3.280810500042604e+00 3.280810500045118e+00 2.51354e-12 4.97229e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -4.145413876141391e-01 -4.145413876148574e-01 7.18370e-13 8.67550e-12 2 -1.826155509414100e+00 -1.826155509416378e+00 2.27729e-12 4.91396e-07 * 3 -2.689188857638536e+00 -2.689188857624631e+00 1.39053e-11 1.78406e-10 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -2.343978462784791e+00 -2.343978462786106e+00 1.31539e-12 1.12812e-10 2 -3.047453380955196e+00 -3.047453380935182e+00 2.00147e-11 6.51450e-04 * 3 -4.601431256408010e-01 -4.601431256394438e-01 1.35719e-12 3.38032e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 2.87287e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.16691e-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 3.16691e-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.