!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 Supported species : Fe H 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 = Fe | a0 = 3.6580991744995117 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 1.817616539463558e-01 1.817616539363792e-01 9.97658e-12 1.54090e-10 2 -8.138547384449613e-02 -8.138547387372266e-02 2.92265e-11 4.40832e-11 3 -3.544593649584042e-01 -3.544593649468087e-01 1.15955e-11 1.19113e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.367688066641454e-01 -5.367688066468774e-01 1.72680e-11 2.47462e-11 2 6.474981366628286e-01 6.474981366680289e-01 5.20028e-12 2.75552e-10 3 6.411456219254297e-01 6.411456219606623e-01 3.52326e-11 3.52772e-11 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.336392639271913e-01 5.336392639270716e-01 1.19682e-13 5.67735e-12 2 4.345330847121066e-01 4.345330847463912e-01 3.42846e-11 1.10836e-11 3 6.484902761655276e-01 6.484902761779983e-01 1.24707e-11 6.12568e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.823932960620425e-01 6.823932960743890e-01 1.23466e-11 3.44250e-10 2 3.916348747837716e-01 3.916348748107428e-01 2.69712e-11 1.30007e-10 3 6.468913796131677e-01 6.468913795941719e-01 1.89958e-11 7.37397e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.910937282698619e-01 2.910937282333474e-01 3.65145e-11 4.83017e-11 2 1.820108799175923e-01 1.820108798783413e-01 3.92510e-11 1.98227e-10 3 -6.984069342174350e-02 -6.984069340498608e-02 1.67574e-11 9.81705e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.245601848861922e-01 -7.245601848616331e-01 2.45591e-11 8.10878e-11 2 3.692764271790525e-01 3.692764271242927e-01 5.47598e-11 4.43026e-09 * 3 7.077812415108917e-01 7.077812414959743e-01 1.49174e-11 6.88632e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.326794798506763e+00 1.326794798563144e+00 5.63802e-11 1.39704e-09 2 -2.185160492953251e+00 -2.185160492957483e+00 4.23217e-12 2.71425e-10 3 -2.983145702559184e+00 -2.983145702559188e+00 4.44089e-15 1.40459e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.527886363438802e+00 -1.527886363404718e+00 3.40836e-11 2.38020e-10 2 -3.036140194653752e-01 -3.036140194030819e-01 6.22933e-11 1.22551e-09 3 -1.093235960850923e+00 -1.093235960855846e+00 4.92295e-12 2.60495e-09 * ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.729151957082417e-01 1.729151956648252e-01 4.34165e-11 2.10413e-10 2 -1.973012502812737e+00 -1.973012502801934e+00 1.08029e-11 9.18505e-11 3 -1.604402774545321e+00 -1.604402774527121e+00 1.82003e-11 3.83025e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.655682405399374e-01 -9.655682406873057e-01 1.47368e-10 3.49015e-11 2 9.598606605115598e-01 9.598606606629091e-01 1.51349e-10 1.58019e-11 3 -1.213023788530014e+00 -1.213023788451659e+00 7.83544e-11 6.85362e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.656461480116966e-01 -4.656461480301760e-01 1.84794e-11 1.74699e-10 2 -1.406864730840734e+00 -1.406864730821884e+00 1.88505e-11 2.41807e-09 * 3 1.055346187322563e+00 1.055346187349737e+00 2.71743e-11 3.64818e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 2.773649034408660e-01 2.773649034706612e-01 2.97952e-11 2.49130e-11 2 1.788917108773493e+00 1.788917108838786e+00 6.52931e-11 1.74700e-11 3 1.672390031847623e+00 1.672390031854506e+00 6.88360e-12 5.70000e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.997466153776845e-01 -8.997466153650672e-01 1.26174e-11 9.67634e-10 2 -1.879984007041129e+00 -1.879984007070789e+00 2.96594e-11 1.68366e-10 3 -2.700570276781358e+00 -2.700570276844265e+00 6.29075e-11 1.03273e-09 ----------------------------------------------------------------------------------------------------- 14 Fe 1 1.034460443615483e-01 1.034460443343415e-01 2.72068e-11 1.24121e-10 2 5.375934757904323e-01 5.375934757832980e-01 7.13429e-12 2.34228e-10 3 -2.581760548510745e-02 -2.581760549152319e-02 6.41575e-12 1.72075e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.511523621976506e+00 2.511523622027970e+00 5.14637e-11 1.30844e-10 2 -1.048078258587688e+00 -1.048078258584618e+00 3.06932e-12 3.66043e-11 3 8.851760226964758e-01 8.851760226568716e-01 3.96042e-11 1.28036e-09 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.481344478327326e-01 8.481344478292431e-01 3.48954e-12 3.54623e-10 2 1.758944359875038e+00 1.758944359926864e+00 5.18259e-11 4.28289e-10 3 1.082603858031607e+00 1.082603858030926e+00 6.80789e-13 3.63285e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 6.741179951022048e-01 6.741179950917351e-01 1.04697e-11 1.03248e-10 2 6.209336889347227e-01 6.209336889532601e-01 1.85374e-11 3.83765e-10 3 -1.014212854604987e-01 -1.014212854776612e-01 1.71626e-11 1.00597e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -8.772205135745447e-01 -8.772205138574726e-01 2.82928e-10 2.63710e-09 * 2 3.349114006142452e-01 3.349114006525246e-01 3.82793e-11 8.18569e-10 3 1.212096722115897e+00 1.212096722079828e+00 3.60687e-11 3.40991e-09 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.159412927373058e-01 2.159412927232628e-01 1.40429e-11 4.40362e-10 2 6.587283894068187e-01 6.587283894500376e-01 4.32190e-11 5.53506e-10 3 -7.644855314978621e-01 -7.644855315233938e-01 2.55317e-11 4.03021e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 7.905296819914384e-01 7.905296819635795e-01 2.78588e-11 2.76341e-10 2 4.591550127584493e-01 4.591550127827257e-01 2.42765e-11 1.64418e-10 3 -9.773228897160934e-01 -9.773228897162992e-01 2.05835e-13 1.86145e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.873769998311104e+00 -1.873769998507174e+00 1.96069e-10 1.10928e-09 2 -2.669510472684997e-02 -2.669510452204133e-02 2.04809e-10 3.97942e-10 3 1.667731918009599e+00 1.667731918030640e+00 2.10407e-11 3.39757e-09 * ----------------------------------------------------------------------------------------------------- 22 Fe 1 3.001493732090695e-01 3.001493732180409e-01 8.97138e-12 1.17938e-10 2 2.224411442072886e+00 2.224411441998560e+00 7.43263e-11 7.62763e-11 3 2.433386576295779e+00 2.433386576311983e+00 1.62039e-11 1.89298e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -5.776999360903551e-01 -5.776999361022768e-01 1.19217e-11 1.27723e-10 2 4.587368803758363e-01 4.587368804131146e-01 3.72782e-11 6.84250e-11 3 -3.815400323708636e-01 -3.815400324482682e-01 7.74045e-11 3.51737e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.459095645347405e-01 3.459095645529038e-01 1.81634e-11 4.06580e-11 2 -2.066637831456400e-02 -2.066637833474716e-02 2.01832e-11 1.25037e-10 3 -1.039615510222723e+00 -1.039615510238349e+00 1.56262e-11 1.98791e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -2.941827919791424e-01 -2.941827919602987e-01 1.88437e-11 5.56706e-09 * 2 -1.092997438685029e+00 -1.092997438648582e+00 3.64471e-11 1.40769e-09 3 1.904450227788900e-01 1.904450228314914e-01 5.26014e-11 2.03837e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.051999085577558e+00 -1.051999085660756e+00 8.31983e-11 1.08467e-09 2 9.156186043092366e-01 9.156186042303749e-01 7.88617e-11 1.15457e-10 3 -1.342700908967825e+00 -1.342700908993019e+00 2.51936e-11 1.21303e-09 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.277475415577820e+00 1.277475415601167e+00 2.33471e-11 1.38718e-09 2 -3.354001347114102e+00 -3.354001347075621e+00 3.84808e-11 1.02837e-10 3 3.813672528735654e-01 3.813672527380588e-01 1.35507e-10 3.98920e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.258437943249009e+00 -1.258437943219922e+00 2.90867e-11 1.00017e-09 2 1.356047831627460e+00 1.356047831478808e+00 1.48653e-10 1.67899e-10 3 -1.975250176624978e-01 -1.975250177138156e-01 5.13178e-11 9.06160e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.267560212692045e-01 -4.267560212687058e-01 4.98712e-13 9.70098e-10 2 -1.149156905909700e+00 -1.149156905859485e+00 5.02156e-11 1.75140e-11 3 8.128086501498634e-01 8.128086502249022e-01 7.50389e-11 2.08090e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 5.387793611261099e-03 5.387793605073695e-03 6.18740e-12 2.85829e-10 2 7.732018046230865e-01 7.732018046149857e-01 8.10085e-12 8.21273e-11 3 2.951501207201230e-01 2.951501206921686e-01 2.79545e-11 3.27837e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.536370460754939e-01 1.536370460433695e-01 3.21244e-11 7.79075e-11 2 -9.553639824222988e-01 -9.553639824208390e-01 1.45983e-12 2.72373e-11 3 -2.039445282010298e-01 -2.039445281479120e-01 5.31178e-11 6.96292e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 7.880275320979315e-01 7.880275320674249e-01 3.05066e-11 7.28920e-11 2 6.049665797893371e-01 6.049665798117307e-01 2.23936e-11 7.08302e-11 3 7.202409891744436e-01 7.202409892130981e-01 3.86545e-11 9.41242e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 7.67214e-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 = H | a0 = 2.483072280883789 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 2.347804954741282e+00 2.347804954723561e+00 1.77209e-11 3.70521e-11 2 1.811172948130251e+00 1.811172948126294e+00 3.95706e-12 1.10021e-11 3 3.408658359208396e+00 3.408658359276754e+00 6.83573e-11 9.25482e-12 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.402188993474984e+00 -1.402188993366378e+00 1.08606e-10 2.60779e-10 2 -2.694979575623038e+00 -2.694979575474002e+00 1.49036e-10 6.72045e-11 3 1.984139583315911e+00 1.984139583377598e+00 6.16878e-11 2.52776e-12 ----------------------------------------------------------------------------------------------------- 3 H 1 -2.033787222602111e+00 -2.033787222433106e+00 1.69005e-10 8.64199e-10 2 3.232656081739597e+00 3.232656081656772e+00 8.28253e-11 4.33760e-10 3 -1.236845928252923e+00 -1.236845928179001e+00 7.39215e-11 3.65308e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 3.049855793710424e+00 3.049855793700779e+00 9.64517e-12 1.98880e-10 2 1.030828071988397e+00 1.030828072051818e+00 6.34210e-11 8.26903e-11 3 -4.501333450541394e-01 -4.501333450867959e-01 3.26565e-11 4.15277e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 1.158557940891531e+00 1.158557940888061e+00 3.47034e-12 5.60492e-11 2 2.189638677070668e+00 2.189638677155960e+00 8.52927e-11 9.53497e-10 3 2.819905749028607e+00 2.819905748950469e+00 7.81379e-11 9.56642e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 -2.333384692720662e+00 -2.333384692717857e+00 2.80531e-12 1.08122e-11 2 -1.566647699231475e+00 -1.566647699301213e+00 6.97387e-11 1.16720e-11 3 1.748346901014718e+00 1.748346900962674e+00 5.20437e-11 5.44921e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -2.446832918024898e+00 -2.446832917889745e+00 1.35153e-10 4.13700e-11 2 2.319849175768178e+00 2.319849175756897e+00 1.12816e-11 5.72893e-11 3 -1.765472243928689e+00 -1.765472243870695e+00 5.79943e-11 2.26599e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.911303569579961e+00 -1.911303569758603e+00 1.78642e-10 3.14865e-10 2 -2.840870648027290e+00 -2.840870648182929e+00 1.55639e-10 7.47787e-10 3 -3.721924278741595e+00 -3.721924278725207e+00 1.63873e-11 1.09922e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 3.849944782524927e+00 3.849944782525217e+00 2.89990e-13 2.73998e-10 2 2.044814409061028e+00 2.044814409064732e+00 3.70459e-12 4.12416e-10 3 3.752845804840065e+00 3.752845804771047e+00 6.90181e-11 5.72622e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -3.425594609103167e+00 -3.425594609144456e+00 4.12888e-11 4.91938e-10 2 -2.146145663585854e+00 -2.146145663652527e+00 6.66724e-11 9.19469e-11 3 3.660271736434277e+00 3.660271736396838e+00 3.74385e-11 2.06910e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.298485266883938e+00 -3.298485266926678e+00 4.27396e-11 1.16723e-10 2 1.064741932905547e+00 1.064741933022366e+00 1.16819e-10 9.06226e-10 3 -1.696263463579971e+00 -1.696263463887587e+00 3.07616e-10 1.06397e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 1.967407997256492e+00 1.967407997214495e+00 4.19964e-11 6.99849e-11 2 -4.784166868427760e+00 -4.784166868475502e+00 4.77423e-11 1.44667e-09 * 3 -2.540807494730336e+00 -2.540807494640964e+00 8.93721e-11 8.02096e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 -3.974032639238549e-01 -3.974032639366083e-01 1.27534e-11 1.02354e-10 2 2.016140485178749e+00 2.016140485117778e+00 6.09712e-11 3.18981e-10 3 -1.320299772379892e+00 -1.320299772365299e+00 1.45930e-11 8.24623e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -2.017984460437623e+00 -2.017984460333295e+00 1.04329e-10 1.66414e-10 2 -1.323307323723606e+00 -1.323307323798298e+00 7.46916e-11 1.88924e-10 3 2.703902578128237e+00 2.703902578130664e+00 2.42650e-12 6.98852e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 2.167701814455057e+00 2.167701814487262e+00 3.22045e-11 5.42772e-10 2 2.051947876725058e+00 2.051947876732163e+00 7.10543e-12 3.15832e-11 3 -6.933975068820553e-01 -6.933975069929612e-01 1.10906e-10 3.95080e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 2.492376661356022e+00 2.492376661361077e+00 5.05551e-12 6.82134e-11 2 -2.113024990594510e+00 -2.113024990606479e+00 1.19691e-11 3.19485e-10 3 -1.111041992031679e+00 -1.111041992030880e+00 7.98694e-13 1.04748e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 3.149054265787008e+00 3.149054265802186e+00 1.51772e-11 8.35988e-09 * 2 3.688652979845787e+00 3.688652979845090e+00 6.96776e-13 1.41326e-10 3 -2.989856413935487e-04 -2.989856246500993e-04 1.67434e-11 6.36583e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -3.735069249750313e+00 -3.735069249551001e+00 1.99313e-10 9.31411e-11 2 -1.163377053140560e+00 -1.163377053146186e+00 5.62572e-12 1.79791e-09 * 3 -7.567388054595382e-01 -7.567388054791354e-01 1.95972e-11 9.13762e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.455373213686332e+00 -1.455373213667589e+00 1.87432e-11 4.36927e-10 2 1.627671809922872e+00 1.627671809915870e+00 7.00173e-12 1.50779e-11 3 -2.012415577069968e+00 -2.012415576936442e+00 1.33527e-10 1.08220e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 1.926556397915034e+00 1.926556397893650e+00 2.13838e-11 4.26126e-12 2 -1.075244262904002e+00 -1.075244262955299e+00 5.12967e-11 7.58698e-11 3 -2.943352564549971e+00 -2.943352564550159e+00 1.88738e-13 1.78100e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 1.399743997236739e-01 1.399743996245151e-01 9.91588e-11 2.61714e-09 * 2 -4.756567152834555e+00 -4.756567152789198e+00 4.53575e-11 1.71840e-10 3 2.252904022745307e-01 2.252904023553873e-01 8.08566e-11 1.04521e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 5.239018556360874e+00 5.239018556386851e+00 2.59766e-11 3.56497e-11 2 -9.570217364123809e-01 -9.570217363977035e-01 1.46774e-11 6.28960e-11 3 6.292441604635747e-01 6.292441605067998e-01 4.32251e-11 1.08043e-07 * ----------------------------------------------------------------------------------------------------- 23 H 1 -1.963367064889692e+00 -1.963367064882282e+00 7.41007e-12 1.79319e-10 2 2.037884145602788e+00 2.037884145637467e+00 3.46794e-11 6.07184e-10 3 -2.271261015571310e+00 -2.271261015572507e+00 1.19726e-12 4.25326e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 5.273638320810182e-01 5.273638320253187e-01 5.56996e-11 1.16581e-10 2 -8.613574550542864e-01 -8.613574550185384e-01 3.57480e-11 1.43703e-10 3 4.539949197154502e+00 4.539949197124614e+00 2.98872e-11 8.21840e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 2.970419604865163e+00 2.970419604868113e+00 2.94964e-12 1.66100e-10 2 -1.228563521081540e+00 -1.228563521067711e+00 1.38298e-11 6.16145e-11 3 -8.198653298961672e-01 -8.198653298140532e-01 8.21140e-11 2.25183e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -1.173758523710203e+00 -1.173758523761929e+00 5.17266e-11 1.26644e-09 2 -1.256419136133351e+00 -1.256419136147328e+00 1.39768e-11 7.55900e-10 3 9.758965528758254e-01 9.758965528706519e-01 5.17353e-12 2.70978e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.601303159519813e+00 -1.601303159554882e+00 3.50695e-11 3.17748e-11 2 1.435014808283207e+00 1.435014808257962e+00 2.52451e-11 8.24496e-12 3 -4.808200516378094e-01 -4.808200516303316e-01 7.47785e-12 7.90379e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 2.605551529824434e+00 2.605551529997031e+00 1.72597e-10 1.77574e-10 2 -1.864775452356018e+00 -1.864775452472309e+00 1.16290e-10 2.63110e-11 3 -1.867149558599968e+00 -1.867149558615740e+00 1.57727e-11 1.05454e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.707278118980258e+00 -1.707278119153418e+00 1.73159e-10 9.09803e-11 2 4.641377951450711e+00 4.641377951445468e+00 5.24292e-12 1.29864e-10 3 1.241272706541482e+00 1.241272706514412e+00 2.70703e-11 7.33416e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.513533116254365e+00 -2.513533116252048e+00 2.31681e-12 6.41704e-10 2 -2.469949966690933e+00 -2.469949966730259e+00 3.93254e-11 1.22915e-10 3 1.566006114070559e-01 1.566006113838922e-01 2.31638e-11 6.15676e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.967778293008556e-01 -4.967778292241902e-01 7.66655e-11 4.29566e-10 2 2.320342253374544e+00 2.320342253324014e+00 5.05294e-11 8.76290e-11 3 -1.155153281297470e+00 -1.155153281253303e+00 4.41673e-11 1.84604e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 3.218367413500902e-01 3.218367413244438e-01 2.56463e-11 1.42196e-10 2 -4.103151012262176e-01 -4.103151012438670e-01 1.76494e-11 3.57565e-11 3 -1.003083147382309e+00 -1.003083147393975e+00 1.16658e-11 1.25452e-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 = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 5.60009e-08 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 = Fe H | a0 = 3.1547854229570476 | (Configuration in file "config-FeH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.693384619763066e+00 1.693384619803342e+00 4.02758e-11 1.48409e-10 2 2.212870011517405e+00 2.212870011519596e+00 2.19069e-12 3.95624e-10 3 8.640188736091131e-01 8.640188736059446e-01 3.16847e-12 1.00676e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.457776926648482e+00 -1.457776926603441e+00 4.50406e-11 1.42724e-10 2 -3.614729307317909e-01 -3.614729307569624e-01 2.51715e-11 1.90406e-10 3 1.191716798069164e+00 1.191716798087110e+00 1.79459e-11 1.41194e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 9.730380764636467e-01 9.730380764348879e-01 2.87588e-11 3.39901e-09 * 2 1.316611823413943e+00 1.316611823387089e+00 2.68539e-11 3.44845e-09 * 3 -3.909194717232382e-01 -3.909194717428797e-01 1.96416e-11 4.58197e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 4.161609021533125e-02 4.161609029176153e-02 7.64303e-11 1.25345e-10 2 -4.764348616094624e+00 -4.764348616118371e+00 2.37472e-11 4.04540e-10 3 2.855285408711217e+00 2.855285408667261e+00 4.39559e-11 4.51317e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -5.444535240939892e+00 -5.444535241159351e+00 2.19459e-10 1.03958e-08 * 2 2.116220629661582e-01 2.116220631780441e-01 2.11886e-10 1.05821e-09 3 -1.425902553778100e+00 -1.425902553796465e+00 1.83649e-11 6.50388e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 1.615225128674424e+00 1.615225128818971e+00 1.44547e-10 1.22199e-09 2 1.178919067694192e+00 1.178919067545084e+00 1.49108e-10 1.25725e-08 * 3 -1.480096112300826e-02 -1.480096120123078e-02 7.82225e-11 7.01422e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 2.231170452487503e+00 2.231170452717556e+00 2.30053e-10 7.45999e-11 2 -1.526678244962054e-01 -1.526678245645799e-01 6.83745e-11 2.04068e-11 3 3.863982605820403e+00 3.863982606016650e+00 1.96247e-10 1.08342e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.014925494060028e-01 -1.014925493680804e-01 3.79223e-11 4.32772e-11 2 -8.007681879799329e-01 -8.007681878840648e-01 9.58681e-11 1.06180e-11 3 1.674502314580587e-01 1.674502314657786e-01 7.71994e-12 3.90230e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 7.382067474168649e-01 7.382067474672958e-01 5.04309e-11 4.49073e-11 2 1.236269327982953e+00 1.236269328001520e+00 1.85663e-11 2.85806e-10 3 -3.174212798294248e+00 -3.174212798361170e+00 6.69216e-11 8.08922e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 8.254742881113211e-01 8.254742881186811e-01 7.36000e-12 2.88609e-11 2 -1.092106813485040e+00 -1.092106813496522e+00 1.14813e-11 3.77516e-11 3 1.224067909403548e+00 1.224067909416527e+00 1.29796e-11 1.86529e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 1.341556594103559e+00 1.341556593892890e+00 2.10669e-10 1.55411e-10 2 1.751364803585991e+00 1.751364803579153e+00 6.83742e-12 1.00948e-10 3 -9.867409748102326e-01 -9.867409748099567e-01 2.75890e-13 1.63682e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.482467257005986e+00 1.482467257014301e+00 8.31535e-12 1.63837e-08 * 2 -6.096146089438794e-01 -6.096146089237630e-01 2.01165e-11 3.46358e-10 3 1.330434998263972e+00 1.330434998294166e+00 3.01945e-11 1.23758e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -2.926858267340845e+00 -2.926858267503726e+00 1.62880e-10 1.30406e-09 2 -3.220226563457493e+00 -3.220226563339124e+00 1.18370e-10 3.27220e-10 3 -2.963344357700305e+00 -2.963344357674151e+00 2.61537e-11 2.35671e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 8.549965610344328e-01 8.549965610812521e-01 4.68193e-11 1.35004e-09 2 -2.987461917097380e-01 -2.987461916984323e-01 1.13057e-11 2.35408e-10 3 5.395371942034310e-01 5.395371942574202e-01 5.39891e-11 1.74133e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 -8.138476394808645e-01 -8.138476394706232e-01 1.02413e-11 3.52152e-11 2 5.087113647379021e-01 5.087113647444188e-01 6.51668e-12 3.93803e-11 3 2.623249764667143e-01 2.623249764655660e-01 1.14830e-12 3.92455e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -2.260805866528071e+00 -2.260805866521399e+00 6.67155e-12 2.47870e-10 2 4.176136829055324e+00 4.176136828926724e+00 1.28599e-10 2.67670e-10 3 2.524221297870110e+00 2.524221297810695e+00 5.94156e-11 4.52879e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 1.580883195651100e+00 1.580883195660831e+00 9.73044e-12 1.64023e-10 2 1.538433581179932e+00 1.538433581152299e+00 2.76330e-11 2.28808e-11 3 1.559214268702455e+00 1.559214268698367e+00 4.08806e-12 5.03897e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.183156894634345e+00 -3.183156894451564e+00 1.82780e-10 4.58455e-10 2 1.020067360187399e+00 1.020067360172631e+00 1.47673e-11 3.53771e-09 * 3 -4.128928751339398e+00 -4.128928751456152e+00 1.16754e-10 2.06122e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -2.322154573883815e+00 -2.322154573967223e+00 8.34088e-11 1.09082e-11 2 -2.145713647930623e+00 -2.145713648301125e+00 3.70502e-10 2.80347e-10 3 1.351115415481948e+00 1.351115415493038e+00 1.10900e-11 6.83155e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 2.340306733761569e+00 2.340306733775465e+00 1.38956e-11 9.45031e-11 2 -5.285754522643263e-01 -5.285754521971088e-01 6.72176e-11 4.51222e-10 3 -1.772958769635509e+00 -1.772958769600032e+00 3.54772e-11 2.21125e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 -1.410550472866202e-01 -1.410550472668746e-01 1.97455e-11 3.60035e-11 2 1.110384263132295e+00 1.110384263146925e+00 1.46303e-11 1.18712e-10 3 1.230180652935565e-01 1.230180652928981e-01 6.58321e-13 4.79584e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.796234903439443e+00 1.796234903438941e+00 5.02043e-13 3.31829e-10 2 5.360335238824772e-01 5.360335239178189e-01 3.53417e-11 7.83402e-10 3 -5.063708923877338e-01 -5.063708923281172e-01 5.96166e-11 7.20771e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -7.779455343610762e-01 -7.779455343251800e-01 3.58962e-11 6.06779e-11 2 -1.310068739002568e+00 -1.310068738909153e+00 9.34151e-11 1.77771e-10 3 -3.248270810606982e-01 -3.248270811263426e-01 6.56444e-11 5.33645e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 1.630042389438148e+00 1.630042389450067e+00 1.19191e-11 6.44764e-10 2 1.345913925630579e+00 1.345913925641654e+00 1.10754e-11 3.35147e-10 3 3.057556855305237e+00 3.057556855413133e+00 1.07896e-10 9.17221e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 1.881253796209402e+00 1.881253796210208e+00 8.06466e-13 1.89029e-10 2 -7.172078581671422e-01 -7.172078581587944e-01 8.34777e-12 2.01017e-10 3 8.084422807897231e-01 8.084422807099895e-01 7.97337e-11 1.51944e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 2.573204931814704e-01 2.573204931337289e-01 4.77415e-11 1.53620e-10 2 -1.257437347629148e+00 -1.257437347648678e+00 1.95304e-11 5.27343e-10 3 7.127741934732099e-01 7.127741934318174e-01 4.13926e-11 1.11327e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -6.535908426410247e-01 -6.535908427053708e-01 6.43461e-11 2.03222e-10 2 -1.018631282422981e+00 -1.018631282477628e+00 5.46463e-11 1.03026e-09 3 -2.303495025882023e+00 -2.303495025952861e+00 7.08380e-11 4.18248e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 8.612907874733396e-01 8.612907874895407e-01 1.62010e-11 4.83067e-11 2 -4.884302817259414e-01 -4.884302817975255e-01 7.15840e-11 1.38556e-10 3 -1.145528653261201e+00 -1.145528653248144e+00 1.30573e-11 4.53045e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -1.031341922298183e+00 -1.031341922317986e+00 1.98028e-11 2.99274e-08 * 2 3.069591000857808e+00 3.069591001052017e+00 1.94209e-10 2.80405e-09 * 3 -7.280713838715762e-01 -7.280713837491622e-01 1.22414e-10 1.44726e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -2.464364482596593e-02 -2.464364485496276e-02 2.89968e-11 5.18426e-11 2 -4.321186032779449e-01 -4.321186035230335e-01 2.45089e-10 3.01272e-10 3 8.187494189290765e-01 8.187494189126283e-01 1.64482e-11 4.63553e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -9.370927519069645e-01 -9.370927519072434e-01 2.78888e-13 1.05126e-10 2 -1.313314269159257e+00 -1.313314269170801e+00 1.15443e-11 4.72502e-11 3 -1.081036070655206e+00 -1.081036070658434e+00 3.22742e-12 9.88588e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 -6.817041224845732e-02 -6.817041226408053e-02 1.56232e-11 7.47866e-11 2 -7.014797273457225e-01 -7.014797273558958e-01 1.01733e-11 6.18681e-11 3 -2.306773046328459e+00 -2.306773046307562e+00 2.08971e-11 2.28417e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 5.28496e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.60009e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 5.60009e-08 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.