!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 Supported species : Al Co Ni 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 = Al | a0 = 4.07371807098 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.027151218386400e-01 1.027151217499353e-01 8.87047e-11 1.55669e-09 2 -6.128749411700535e-02 -6.128749417013456e-02 5.31292e-11 3.09729e-09 3 -2.572200290432529e-01 -2.572200290504459e-01 7.19302e-12 1.42334e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -5.773947419136765e-01 -5.773947421701634e-01 2.56487e-10 3.61865e-07 * 2 1.016868361786085e+00 1.016868363429859e+00 1.64377e-09 1.50470e-09 3 -1.504431178193729e-01 -1.504431175772711e-01 2.42102e-10 3.13552e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.524948159195126e-01 2.524948144401332e-01 1.47938e-09 5.39295e-09 2 -2.231968160245399e-01 -2.231968160204890e-01 4.05090e-12 2.94312e-09 3 6.867892434487816e-01 6.867892434244254e-01 2.43562e-11 1.85467e-08 ----------------------------------------------------------------------------------------------------- 4 Al 1 1.178488473818096e-01 1.178488471312389e-01 2.50571e-10 4.14224e-09 2 5.171073544208433e-01 5.171073534025464e-01 1.01830e-09 3.91811e-09 3 4.459634982572196e-01 4.459634983281101e-01 7.08905e-11 3.46113e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 7.792369956425773e-01 7.792369974322828e-01 1.78971e-09 4.95328e-08 * 2 -4.336417802826221e-01 -4.336417835519346e-01 3.26931e-09 1.15600e-07 * 3 1.351130938361659e-01 1.351130925119136e-01 1.32425e-09 3.98359e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.867560726218039e-01 -3.867560713995943e-01 1.22221e-09 8.27700e-09 2 3.014556730767107e-01 3.014556613675182e-01 1.17092e-08 1.97710e-08 3 2.982029886281152e-01 2.982029900305106e-01 1.40240e-09 1.63909e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.703666862084524e-01 2.703666878159182e-01 1.60747e-09 2.21608e-09 2 -1.425917703692078e+00 -1.425917693143392e+00 1.05487e-08 9.01075e-10 3 -1.596949258823864e+00 -1.596949258566093e+00 2.57772e-10 1.56489e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.174124402513510e+00 -1.174124402803286e+00 2.89776e-10 3.77648e-10 2 -7.216549972980396e-01 -7.216549974311783e-01 1.33139e-10 1.46763e-09 3 -2.033438848294763e-01 -2.033438844863901e-01 3.43086e-10 2.34933e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.318805218493455e-03 1.318807047004282e-03 1.82851e-09 5.39186e-09 2 -7.064159914871389e-01 -7.064159930589692e-01 1.57183e-09 8.24491e-08 * 3 -6.346419436464604e-01 -6.346419435788689e-01 6.75915e-11 4.65096e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.425063776818986e-01 -5.425063758150472e-01 1.86685e-09 3.60795e-09 2 4.876506712120116e-01 4.876506719874195e-01 7.75408e-10 1.14929e-09 3 -7.443770745879980e-01 -7.443770775101236e-01 2.92213e-09 6.22670e-09 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.538679741731421e-01 -4.538679740447253e-01 1.28417e-10 8.66977e-09 2 -9.362025115191023e-01 -9.362025112934392e-01 2.25663e-10 2.43093e-08 3 1.064566266428343e+00 1.064566266287083e+00 1.41260e-10 2.29875e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 2.310952771045212e-01 2.310952775877380e-01 4.83217e-10 7.10898e-09 2 6.231739777621964e-01 6.231739769972483e-01 7.64948e-10 1.47530e-09 3 4.308238929845448e-01 4.308238933276510e-01 3.43106e-10 1.32204e-08 ----------------------------------------------------------------------------------------------------- 13 Al 1 -4.678902480750027e-01 -4.678902494583765e-01 1.38337e-09 3.37597e-09 2 -1.058171492210816e+00 -1.058171491785439e+00 4.25376e-10 2.92624e-09 3 -2.387523166707706e+00 -2.387523167741871e+00 1.03417e-09 2.00932e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.539014603288598e-02 -4.539014766994474e-02 1.63706e-09 5.89376e-09 2 2.389280870388078e-01 2.389280867451219e-01 2.93686e-10 9.39489e-09 3 8.665937234734708e-02 8.665937268323547e-02 3.35888e-10 1.41369e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.049957646340116e+00 2.049957644479221e+00 1.86089e-09 4.00430e-09 2 -8.582234794557313e-01 -8.582234786782594e-01 7.77472e-10 6.84131e-09 3 5.035653286493837e-01 5.035653281937811e-01 4.55603e-10 5.66836e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.491690338811914e-01 3.491690356950511e-01 1.81386e-09 1.10927e-08 2 1.667116272125261e+00 1.667116272331832e+00 2.06571e-10 5.51891e-09 3 8.457459825587548e-01 8.457459823002083e-01 2.58547e-10 5.87156e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -8.870775163910999e-02 -8.870775204136563e-02 4.02256e-10 4.50366e-09 2 -2.892538075558870e-01 -2.892538094113888e-01 1.85550e-09 2.00611e-08 3 -5.362474209451453e-01 -5.362474209751885e-01 3.00432e-11 2.82048e-08 ----------------------------------------------------------------------------------------------------- 18 Al 1 3.632048011367353e-01 3.632047966761629e-01 4.46057e-09 8.34389e-09 2 8.390813804546253e-01 8.390813825053535e-01 2.05073e-09 3.67918e-09 3 -5.493935954351350e-01 -5.493935973362742e-01 1.90114e-09 3.52971e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.595056685971154e-01 1.595056687595207e-01 1.62405e-10 1.80557e-09 2 -4.160564247014312e-01 -4.160564256443546e-01 9.42923e-10 1.86704e-09 3 -6.035323784594245e-02 -6.035323696698938e-02 8.78953e-10 3.36981e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.254900466613786e-01 1.254900470154353e-01 3.54057e-10 2.50261e-09 2 7.844938564491226e-01 7.844938514731429e-01 4.97598e-09 1.20931e-08 3 8.122578361035311e-02 8.122579619298916e-02 1.25826e-08 2.46412e-08 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.054153868919967e+00 -1.054153870232945e+00 1.31298e-09 7.68170e-09 2 -1.984573919646623e-01 -1.984573916133388e-01 3.51324e-10 4.68349e-09 3 3.004145726509899e-01 3.004145723003226e-01 3.50667e-10 7.23667e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.079507122305408e-01 5.079507119010569e-01 3.29484e-10 1.04593e-08 2 1.782693252222848e+00 1.782693254142902e+00 1.92005e-09 1.23987e-08 3 1.334517057485545e+00 1.334517056203697e+00 1.28185e-09 1.31612e-08 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.433649986445938e-01 -2.433649999358238e-01 1.29123e-09 1.20836e-08 2 2.702908984098649e-01 2.702909039586542e-01 5.54879e-09 8.41720e-09 3 -5.334367097783597e-03 -5.334364331176671e-03 2.76661e-09 4.45076e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.860228614765171e-01 4.860228633716429e-01 1.89513e-09 1.54339e-08 2 5.705617711735599e-01 5.705617724716540e-01 1.29809e-09 5.04870e-09 3 -7.747979412365170e-02 -7.747979377221891e-02 3.51433e-10 2.43298e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -2.338948501059870e-01 -2.338948490422322e-01 1.06375e-09 1.24525e-08 2 -7.148814558086959e-01 -7.148814570343623e-01 1.22567e-09 4.35309e-09 3 3.803184093219737e-01 3.803184097580620e-01 4.36088e-10 4.39727e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -9.243697640744550e-01 -9.243697659861345e-01 1.91168e-09 2.10730e-08 2 7.830835661236355e-01 7.830835775500684e-01 1.14264e-08 2.40479e-08 3 -1.161074284286466e+00 -1.161074285618791e+00 1.33232e-09 1.74686e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.807509563190174e-01 7.807509712364337e-01 1.49174e-08 1.48734e-08 2 -2.116832000319834e+00 -2.116832022911564e+00 2.25917e-08 9.63455e-08 * 3 3.150902609613460e-01 3.150902575859862e-01 3.37536e-09 4.38945e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.438111574797798e-01 -9.438111698668062e-01 1.23870e-08 4.64042e-08 * 2 8.349154697044197e-01 8.349154809787486e-01 1.12743e-08 8.65815e-08 * 3 -2.252416169658606e-01 -2.252416181627503e-01 1.19689e-09 9.75309e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.255253954446410e-01 -6.255253941791986e-01 1.26544e-09 2.23122e-09 2 -9.633141401905644e-01 -9.633141400509149e-01 1.39650e-10 9.09064e-09 3 2.791253637854147e-01 2.791253613725153e-01 2.41290e-09 9.52573e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -6.463199597673309e-02 -6.463199172553365e-02 4.25120e-09 1.97991e-08 2 4.713448099694293e-01 4.713447869673244e-01 2.30021e-08 3.52936e-09 3 4.134733231544128e-01 4.134733391011898e-01 1.59468e-08 1.03207e-08 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.028159475398109e-01 4.028159497306582e-01 2.19085e-09 5.77336e-09 2 -6.882924785052338e-01 -6.882924663770255e-01 1.21282e-08 2.22037e-08 3 1.409759118588339e-01 1.409758950887572e-01 1.67701e-08 2.06759e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 8.464455218007547e-01 8.464455242412439e-01 2.44049e-09 1.73900e-08 2 6.230345632039627e-01 6.230345651937212e-01 1.98976e-09 3.46934e-09 3 8.470524421905929e-01 8.470524411248704e-01 1.06572e-09 1.97765e-08 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 1.38649e-06 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 = Co | a0 = 3.96618366241 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 3.283595620008954e-01 -9.648622021616859e-02 4.24846e-01 7.48869e-08 2 3.174512164330245e-01 -1.488778595096526e-02 3.32339e-01 1.67207e-08 3 9.838713001855419e-02 -1.369775328328973e-01 2.35365e-01 3.61261e-06 * ----------------------------------------------------------------------------------------------------- 2 Co 1 -1.284188288061369e+00 -9.679045059533170e-01 3.16284e-01 1.26316e-08 2 2.356730130527133e+00 2.289830021980188e+00 6.69001e-02 1.16456e-07 3 -1.950186189138863e+00 -1.815883054913547e+00 1.34303e-01 2.04784e-07 ----------------------------------------------------------------------------------------------------- 3 Co 1 2.688504187981934e+00 2.558254242879992e+00 1.30250e-01 2.09099e-07 2 -1.209187685490832e+00 -1.210369312935534e+00 1.18163e-03 5.05901e-08 3 -8.838913058569080e-01 -8.607762322796735e-01 2.31151e-02 5.05070e-07 ----------------------------------------------------------------------------------------------------- 4 Co 1 -2.678183346007226e+00 -2.597956921077650e+00 8.02264e-02 2.48255e-07 2 2.319184587478276e+00 2.369960914282459e+00 5.07763e-02 1.41619e-08 3 -3.491647552145877e+00 -3.109982501420000e+00 3.81665e-01 1.03165e-07 ----------------------------------------------------------------------------------------------------- 5 Co 1 1.483277117696569e+00 1.920667722436263e+00 4.37391e-01 1.94177e-08 2 -1.376613439816721e+00 -1.348852309184105e+00 2.77611e-02 1.46684e-08 3 3.702838200396033e-01 3.047996709840726e-01 6.54841e-02 1.36316e-07 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.313305390164994e+00 1.335273797863012e+00 2.19684e-02 9.99793e-10 2 -7.963434059991602e-01 -1.128267551471769e+00 3.31924e-01 2.82392e-09 3 -1.416043846605958e+00 -1.613208991594915e+00 1.97165e-01 5.37332e-07 * ----------------------------------------------------------------------------------------------------- 7 Co 1 9.579714606108830e-01 7.247294678897911e-01 2.33242e-01 7.48868e-08 2 -6.006708484015674e-01 -5.940179508693189e-01 6.65290e-03 2.18510e-09 3 -7.133398029603139e-03 2.420546645878544e-01 2.49188e-01 3.07283e-08 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.602569224810578e+00 -1.537798287994967e+00 6.47709e-02 3.24700e-08 2 -2.406532106721428e+00 -2.391584127460672e+00 1.49480e-02 2.13578e-07 3 3.186432429129221e+00 3.156732728621241e+00 2.96997e-02 4.57786e-07 ----------------------------------------------------------------------------------------------------- 9 Co 1 -1.312549727699168e+00 -1.322673872876277e+00 1.01241e-02 7.08915e-08 2 -3.054744551657721e-01 4.560456866014569e-02 3.51079e-01 3.09485e-08 3 -1.022329992939076e+00 -9.893509162365742e-01 3.29791e-02 6.03705e-08 ----------------------------------------------------------------------------------------------------- 10 Co 1 1.446027061690800e+00 9.205651006422659e-01 5.25462e-01 1.53262e-07 2 -2.173154407368399e-01 -1.844410804183601e-01 3.28744e-02 3.20338e-07 3 4.904916241293841e-01 4.575192718421131e-01 3.29724e-02 1.26091e-08 ----------------------------------------------------------------------------------------------------- 11 Co 1 2.246603030893366e+00 2.321882732457327e+00 7.52797e-02 8.10434e-09 2 1.533491620356465e+00 1.453399331636900e+00 8.00923e-02 1.04970e-07 3 1.010775908898257e+00 8.710294549631443e-01 1.39746e-01 3.77509e-08 ----------------------------------------------------------------------------------------------------- 12 Co 1 -3.674467639464893e-01 -3.435234773059193e-01 2.39233e-02 1.32375e-07 2 1.277310878771241e+00 1.279409659334961e+00 2.09878e-03 1.97388e-07 3 5.325064244770708e-01 2.108229704442543e-01 3.21683e-01 7.83010e-07 * ----------------------------------------------------------------------------------------------------- 13 Co 1 -2.474655127349825e+00 -2.160939596356664e+00 3.13716e-01 1.90346e-07 2 1.887732946336035e+00 1.895899824696529e+00 8.16688e-03 1.21382e-08 3 -2.001449392316702e+00 -1.870512918297993e+00 1.30936e-01 5.31939e-07 * ----------------------------------------------------------------------------------------------------- 14 Co 1 1.904534701738778e+00 1.553237522304132e+00 3.51297e-01 3.42648e-09 2 1.060583464682863e+00 1.003059904183909e+00 5.75236e-02 3.11924e-09 3 -1.828566939310146e+00 -1.300265234225787e+00 5.28302e-01 2.19376e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 7.707563624651731e-01 8.051494157257728e-01 3.43931e-02 1.01722e-08 2 1.465912182158223e-01 3.733420051483212e-01 2.26751e-01 1.64605e-08 3 -4.316883462289924e-01 -2.679864549185681e-01 1.63702e-01 4.22271e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -4.490709892249958e-01 -1.800581730381568e-01 2.69013e-01 3.46157e-09 2 -9.543115388172655e-01 -9.833607218473316e-01 2.90492e-02 2.41543e-08 3 3.874595858472473e-01 -1.845892955426609e-01 5.72049e-01 7.68529e-09 ----------------------------------------------------------------------------------------------------- 17 Co 1 -1.411135845996650e+00 -1.476214462229405e+00 6.50786e-02 5.49389e-09 2 -4.188124893002672e+00 -4.168391074758785e+00 1.97338e-02 4.20549e-07 3 2.500331337437173e+00 2.558452353954731e+00 5.81210e-02 1.95028e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 3.482416271271269e+00 3.418561200069043e+00 6.38551e-02 7.25590e-08 2 -1.158899898580737e+00 -8.309879013936105e-01 3.27912e-01 1.68864e-08 3 -8.120203563299410e-01 -8.120419766314796e-01 2.16203e-05 2.86560e-07 ----------------------------------------------------------------------------------------------------- 19 Co 1 5.010296025249031e-01 4.038168691444685e-01 9.72127e-02 1.24698e-07 2 -7.352389758115677e-02 -2.335589873538473e-01 1.60035e-01 1.36378e-08 3 2.007995527268358e-01 2.731089740199627e-01 7.23094e-02 2.67652e-07 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.917340160604079e+00 -1.954514842589838e+00 3.71747e-02 8.17794e-09 2 1.449190758755533e+00 1.307096008169403e+00 1.42095e-01 4.27694e-08 3 1.518728852535587e+00 1.507950275136794e+00 1.07786e-02 6.05240e-08 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.653558181056766e+00 1.449325844012709e+00 2.04232e-01 1.37782e-07 2 -3.365982349299582e-01 -3.051150322584872e-01 3.14832e-02 1.45559e-08 3 6.328684001923951e-01 3.708796338157890e-01 2.61989e-01 4.65528e-08 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.996856300256399e+00 1.970685975354914e+00 2.61703e-02 2.91752e-07 2 -2.490685968628267e+00 -2.095776132035758e+00 3.94910e-01 1.21660e-08 3 -1.842793590254219e+00 -1.700702460449337e+00 1.42091e-01 2.97990e-08 ----------------------------------------------------------------------------------------------------- 23 Co 1 2.272049925583624e-02 -2.434650978472806e-02 4.70670e-02 4.10020e-08 2 2.310124995944777e-01 1.257794472781700e-02 2.18435e-01 6.18965e-08 3 9.820138480091638e-02 -1.100766739578887e-01 2.08278e-01 2.14191e-08 ----------------------------------------------------------------------------------------------------- 24 Co 1 -1.147676041342885e+00 -1.003214215793708e+00 1.44462e-01 6.03033e-08 2 -2.792943528078994e+00 -2.511770553377184e+00 2.81173e-01 1.08270e-07 3 2.526980814322932e+00 2.416906987990403e+00 1.10074e-01 1.83269e-08 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.244431067288686e+00 -2.162655659847378e+00 8.17754e-02 9.10808e-08 2 1.909470490452305e+00 1.692016416048759e+00 2.17454e-01 4.68229e-08 3 1.695803350619215e+00 1.611563495364125e+00 8.42399e-02 5.13182e-07 ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.769649182203806e+00 -1.583112864662675e+00 1.86536e-01 9.75200e-08 2 -1.317641546350693e-01 -1.208595413537062e-01 1.09046e-02 1.51513e-08 3 8.082612944456320e-01 5.255867134791049e-01 2.82675e-01 2.50684e-07 ----------------------------------------------------------------------------------------------------- 27 Co 1 -1.265383389180331e+00 -1.236392806164900e+00 2.89906e-02 6.84246e-07 * 2 1.415732810632413e+00 1.168871671681112e+00 2.46861e-01 7.92727e-09 3 2.321565304892663e+00 2.291576573784098e+00 2.99887e-02 2.93054e-07 ----------------------------------------------------------------------------------------------------- 28 Co 1 2.662407424257978e-01 3.841931254051401e-02 2.27821e-01 2.99073e-09 2 -1.091617929410965e-01 3.821858543792891e-02 1.47380e-01 1.07991e-08 3 -7.410153113691322e-01 -2.389420631351526e-01 5.02073e-01 1.56226e-08 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.950635854909124e+00 -1.774198788538261e+00 1.76437e-01 2.86635e-09 2 1.758544820537612e+00 1.385926657973655e+00 3.72618e-01 4.33407e-09 3 -2.437989724242826e+00 -2.785506942580555e+00 3.47517e-01 2.32930e-07 ----------------------------------------------------------------------------------------------------- 30 Co 1 -7.713434275995923e-02 6.684685540721043e-02 1.43981e-01 6.13553e-08 2 1.703743666960430e+00 1.677995098350450e+00 2.57486e-02 2.43285e-08 3 -1.526601135364787e+00 -1.501343902294347e+00 2.52572e-02 9.01579e-08 ----------------------------------------------------------------------------------------------------- 31 Co 1 5.042426286655205e-01 6.922468747484896e-01 1.88004e-01 1.09144e-07 2 3.913321388588364e-01 3.092202240059961e-01 8.21119e-02 1.44788e-08 3 2.620669794212747e+00 2.602369984905126e+00 1.82998e-02 3.13386e-08 ----------------------------------------------------------------------------------------------------- 32 Co 1 3.856462506852890e-01 2.423250052129939e-01 1.43321e-01 1.67732e-07 2 -6.099519590649304e-01 -1.801938742489097e-01 4.29758e-01 1.58452e-08 3 -6.071899285924015e-01 -1.032054543190684e-01 5.03984e-01 2.30034e-08 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.23229e+01 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 = Ni | a0 = 6.4001083374 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -5.449914847945407e-01 1.394247586605071e-01 6.84416e-01 2.23015e-09 2 -1.056549173472170e+00 9.407168324950214e-02 1.15062e+00 2.70159e-09 3 -9.747139400554452e-01 8.107465902375076e-02 1.05579e+00 1.68761e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.068283516768476e+00 -3.793102244162354e-01 1.44759e+00 1.35480e-08 2 1.150286894131356e+00 -3.395969606401348e-01 1.48988e+00 1.48778e-09 3 -2.558888874988015e+00 2.093923276677403e-01 2.76828e+00 1.25119e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.435526915092285e+00 -5.098990820526818e-01 1.94543e+00 8.95723e-09 2 -2.611112091150088e+00 -1.164670854552669e-01 2.49465e+00 3.32817e-09 3 3.304785367631887e-01 -3.253597175637000e-01 6.55838e-01 2.60844e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.394358244337538e+00 -1.323094704057312e-01 1.26205e+00 4.18459e-09 2 4.255036606906051e-01 8.004802700497049e-02 3.45456e-01 2.48761e-09 3 2.530184372083450e-01 -5.242426231195466e-01 7.77261e-01 3.16532e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -3.192061289584265e-01 -3.421247394176370e-02 2.84994e-01 1.03210e-09 2 -2.974874900067249e+00 2.794881929508701e-02 3.00282e+00 1.10479e-09 3 -3.231943276590442e+00 -1.071236760772730e-02 3.22123e+00 3.23920e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 3.127025521769137e+00 6.239448213404324e-02 3.06463e+00 1.27110e-09 2 3.764961136477285e-02 -7.306531797073026e-02 1.10715e-01 8.21196e-09 3 -3.211528862407744e+00 -8.860084143858933e-02 3.12293e+00 1.11120e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 3.234688007184324e+00 5.538420384797756e-02 3.17930e+00 5.08875e-10 2 -3.440763204155173e+00 -2.030043107326107e-01 3.23776e+00 3.77028e-09 3 2.833104822799193e-04 -1.903679047573762e-02 1.93201e-02 1.36297e-08 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -5.984827328325009e-01 -4.440738995811704e-02 5.54075e-01 9.23703e-09 2 -1.667559795550018e-01 3.148766577787620e-01 4.81633e-01 1.27687e-09 3 1.493205292242672e-01 -4.427847776686312e-01 5.92105e-01 9.18863e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.334601481915132e+00 1.195258862176505e-02 3.34655e+00 4.23255e-10 2 -8.384999101848815e-01 -6.714773704967184e-02 7.71352e-01 2.61352e-09 3 -2.641226959269345e+00 6.629223888802786e-02 2.70752e+00 1.62313e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.187329101792701e-01 -2.248094248480395e-03 2.20981e-01 7.26075e-10 2 2.408534847234913e+00 1.499640659903229e-01 2.25857e+00 1.06116e-09 3 -2.581089796357284e+00 -2.548140126098437e-01 2.32628e+00 5.90012e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 3.142583453027628e-01 6.588703214562622e-02 2.48371e-01 4.94588e-09 2 1.447979184487332e+00 -5.890419098395973e-01 2.03702e+00 1.13605e-08 3 8.034428166020982e-01 4.435950732513183e-03 7.99007e-01 6.53646e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.615581655844998e+00 -1.932047506138415e-01 3.42238e+00 8.79503e-09 2 2.876148517594064e+00 -2.324191330459312e-02 2.89939e+00 3.34344e-09 3 7.055219832844033e-01 2.678817825770285e-02 6.78734e-01 1.81908e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.490759893070175e+00 3.153297541371393e-01 1.80609e+00 1.54290e-08 2 -1.183526221612619e+00 4.420625621089918e-01 1.62559e+00 3.15473e-09 3 -3.605595916609145e+00 1.134485510322287e-01 3.71904e+00 1.44441e-08 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.476073471895969e+00 -5.465764211129202e-03 1.48154e+00 5.55874e-10 2 1.705746958698080e+00 -2.783638625681893e-02 1.73358e+00 1.57061e-09 3 -2.220072972690498e+00 -9.046439523597435e-02 2.12961e+00 2.21790e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.927779936702078e+00 -2.341217524734679e-01 3.16190e+00 4.60582e-09 2 4.920616036231937e-01 7.704512410327824e-02 4.15016e-01 3.36933e-10 3 1.257424520826141e+00 2.733859361953802e-01 9.84039e-01 1.22731e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.487593929371781e-01 1.909595158349065e-01 7.57800e-01 7.73172e-09 2 3.161753414616516e+00 -1.558711073397041e-01 3.31762e+00 6.23527e-09 3 -1.695925521308617e-02 -8.408804709240080e-03 8.55045e-03 3.06302e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.024342285189070e+00 1.480688573606590e-01 2.17241e+00 1.57945e-09 2 -2.904773495885590e+00 1.543434879399663e-02 2.92021e+00 1.05180e-09 3 6.473463451781611e-01 1.557333592261186e-01 4.91613e-01 1.51029e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.263711864314047e+00 6.007722420307601e-01 3.86448e+00 4.21999e-09 2 1.510951446260489e-02 -3.504471485419954e-01 3.65557e-01 1.09580e-08 3 -8.085027476707678e-01 1.859191938977562e-01 9.94422e-01 8.35364e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.407738152152143e-01 -2.976859509756943e-01 4.30879e-02 2.27040e-09 2 -2.673996536750283e+00 5.989989208963421e-02 2.73390e+00 5.45157e-09 3 1.375528851806918e+00 4.881303770411159e-02 1.32672e+00 1.01077e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.690127171755450e+00 -1.078100641029522e-01 2.58232e+00 3.94997e-09 2 -7.803607242974955e-01 -2.410944010819922e-01 5.39266e-01 2.16562e-09 3 2.598695529944504e+00 1.851293606679572e-01 2.41357e+00 6.14761e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.084470200942745e+00 3.675966603252904e-01 2.45207e+00 1.69211e-09 2 -3.103351096497321e+00 9.329492189625353e-02 3.19665e+00 2.30285e-09 3 2.036107737541789e-01 1.771069942453966e-01 2.65038e-02 1.63376e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 2.808670924535841e+00 9.643732657639464e-02 2.71223e+00 6.54239e-10 2 5.052226833881099e-01 1.351420292159163e-01 3.70081e-01 5.41241e-09 3 3.021093295413829e-01 3.798872632141051e-01 7.77779e-02 1.86000e-08 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.175640077232775e+00 -9.797138869131318e-02 1.27361e+00 1.14002e-09 2 -1.108672267113763e+00 9.979275271315551e-02 1.20847e+00 2.01697e-09 3 1.591120012475919e+00 -5.940107701508442e-02 1.65052e+00 1.09721e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -7.275317603076842e-01 3.402642642664189e-01 1.06780e+00 5.21841e-09 2 4.568862701229147e-01 -3.732001326763643e-01 8.30086e-01 1.23362e-08 3 2.874090853560163e+00 -1.306931789207001e-01 3.00478e+00 1.98229e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.068111929091776e+00 -1.789170220933220e-01 2.88919e+00 1.34106e-09 2 -4.347168975114009e-01 4.244925694332196e-01 8.59209e-01 2.66693e-09 3 -4.043100850253825e-01 -1.184589331823357e-01 2.85851e-01 2.55250e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -6.425927684507798e-01 -7.948890955548638e-02 5.63104e-01 6.40054e-09 2 2.021478791346548e+00 1.479661868525665e-01 1.87351e+00 3.07113e-10 3 -6.085556942508283e-01 5.042923758521823e-01 1.11285e+00 5.50496e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.639804604624067e+00 -3.293961538911973e-01 1.96920e+00 1.84511e-09 2 -8.163726940051750e-01 3.818376102940364e-01 1.19821e+00 7.34552e-09 3 4.129388210001555e+00 1.713609395671498e-02 4.11225e+00 8.22961e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.292925606886068e+00 8.454750397282225e-02 1.37747e+00 1.10089e-09 2 1.959944528517280e+00 -1.458417429472511e-02 1.97453e+00 6.23651e-09 3 1.682763005385398e+00 -6.035369755674481e-02 1.74312e+00 2.46635e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 1.502474052582761e+00 2.126777903988683e-01 1.28980e+00 1.99715e-09 2 3.452124250876329e-01 1.810555215522084e-01 1.64157e-01 6.68647e-09 3 -6.855102290715944e-01 -8.191846370984222e-02 6.03592e-01 4.69135e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 3.059326074428014e+00 3.114543821364507e-02 3.02818e+00 6.70657e-09 2 2.272714655225812e+00 -1.247685444031280e-01 2.39748e+00 5.93081e-09 3 -4.342329648022689e-01 -7.149065935922265e-02 3.62742e-01 4.86441e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.176226927535353e+00 -1.440043138032484e-01 2.32023e+00 2.30165e-09 2 2.722624495176645e-02 2.275739043430457e-02 4.46885e-03 1.35180e-08 3 1.956610835556937e+00 -1.746549674091291e-01 2.13127e+00 3.63659e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 3.192983451358543e-01 4.761029585740849e-02 2.71688e-01 1.25925e-09 2 2.784865386714711e+00 -4.832303024435858e-02 2.83319e+00 1.38056e-09 3 3.122377693406006e+00 3.255978449723920e-02 3.08982e+00 1.02028e-08 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 3.00702e+02 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 = Al Co Ni | a0 = 3.65557832209 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 1.456693807298320e+00 1.456693804117827e+00 3.18049e-09 9.30874e-09 2 1.320047338654073e+00 1.320047337735597e+00 9.18477e-10 5.85962e-09 3 1.415009561232273e+00 1.415009564074355e+00 2.84208e-09 1.08436e-08 ----------------------------------------------------------------------------------------------------- 2 Co 1 -2.148322532305078e+00 -2.147561461160800e+00 7.61071e-04 3.44347e-07 2 -2.136060175116259e+00 -2.104464843593928e+00 3.15953e-02 2.33570e-09 3 3.064478097494863e-01 3.373295028294829e-01 3.08817e-02 8.42256e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.549766938679932e+00 1.570630134595652e+00 2.08632e-02 1.85411e-08 2 -1.367258936588981e+00 -1.367891679578832e+00 6.32743e-04 1.28468e-07 3 -2.484445082013649e+00 -2.463568970972756e+00 2.08761e-02 6.00842e-07 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.738412410088139e+00 -2.718632609523529e+00 1.97798e-02 6.66733e-07 2 4.029387308084646e+00 4.097308014409358e+00 6.79207e-02 1.82327e-08 3 -3.307398315231859e+00 -3.274530112946156e+00 3.28682e-02 1.69066e-08 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.456849527381747e-01 -1.456849165621664e-01 3.61760e-08 5.38171e-09 2 1.432903779473013e+00 1.432903780528115e+00 1.05510e-09 3.18633e-08 3 1.539447505524057e+00 1.539447469105228e+00 3.64188e-08 1.10351e-08 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.689932858590198e+00 -1.690781319221135e+00 8.48461e-04 3.23601e-07 2 -8.571464144105905e-01 -8.388635135479819e-01 1.82829e-02 1.28842e-07 3 -4.947585033603359e-01 -4.761781013346598e-01 1.85804e-02 2.16124e-07 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.303416854047377e+00 -1.208128217470370e+00 9.52886e-02 1.55239e-08 2 2.026116105814591e+00 2.006216878860804e+00 1.98992e-02 2.29757e-08 3 3.354167526135273e+00 1.929046567465112e+00 1.42512e+00 1.05794e-08 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.301283113770041e+00 -1.517595725995404e+00 2.16313e-01 9.48621e-09 2 2.455647517622349e+00 2.681298159289843e+00 2.25651e-01 2.77534e-07 3 -1.708656625264268e+00 -2.104525632259639e+00 3.95869e-01 1.58108e-08 ----------------------------------------------------------------------------------------------------- 9 Al 1 2.621180669320987e+00 2.552331904612946e+00 6.88488e-02 2.54139e-08 2 4.022261896270291e-01 3.236014164049182e-01 7.86248e-02 8.27833e-08 3 1.155270349760432e+00 1.033530380736015e+00 1.21740e-01 8.15903e-07 ----------------------------------------------------------------------------------------------------- 10 Co 1 9.279258187069811e-01 8.745545926674617e-01 5.33712e-02 1.04430e-07 2 -8.089205725798869e-01 -8.137984555247213e-01 4.87788e-03 1.01048e-08 3 1.082543068014475e+00 1.997585882659016e-01 8.82784e-01 8.97709e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -3.145008245225526e+00 -2.989995033025799e+00 1.55013e-01 7.53002e-08 2 -2.052619999034821e+00 -1.558144570353572e+00 4.94475e-01 1.11571e-08 3 1.026185165891319e+00 1.936101484542363e+00 9.09916e-01 7.74464e-08 ----------------------------------------------------------------------------------------------------- 12 Co 1 -3.427698997890182e+00 -2.744692266047958e+00 6.83007e-01 1.91070e-08 2 5.408253301247254e-01 6.645466962426239e-01 1.23721e-01 7.87038e-07 3 -1.249258031689602e+00 -1.571312472267936e+00 3.22054e-01 8.65952e-07 ----------------------------------------------------------------------------------------------------- 13 Ni 1 3.359137490753061e+00 3.450422543181039e+00 9.12851e-02 4.05261e-08 2 -2.150590897509246e+00 -1.514800156620321e+00 6.35791e-01 2.76200e-08 3 -1.423563764489653e+00 -2.213513131533990e-01 1.20221e+00 2.11311e-07 ----------------------------------------------------------------------------------------------------- 14 Co 1 8.746581401293487e-01 8.463334441544346e-01 2.83247e-02 6.78081e-08 2 7.068935824596143e-01 6.400553124971743e-01 6.68383e-02 7.84738e-09 3 1.642016181429663e+00 8.026420103995255e-01 8.39374e-01 1.05306e-08 ----------------------------------------------------------------------------------------------------- 15 Al 1 -2.692618326949061e+00 -2.433996978941699e+00 2.58621e-01 4.51247e-07 2 2.103950042173496e+00 8.458589052169162e-01 1.25809e+00 1.72138e-07 3 2.253723596400743e+00 9.568469057620255e-01 1.29688e+00 1.81419e-08 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.295412896085727e-01 9.586649621559684e-01 4.29124e-01 5.69299e-07 2 -2.025297540626580e+00 -2.056879206914518e+00 3.15817e-02 1.27087e-07 3 1.787227879721039e+00 -2.123771366823135e+00 3.91100e+00 2.04657e-07 ----------------------------------------------------------------------------------------------------- 17 Al 1 -1.276337045196424e+00 -1.275346070053833e+00 9.90975e-04 6.56205e-09 2 -2.035205352143494e+00 -2.035230588207293e+00 2.52361e-05 9.33405e-07 3 -2.920500401567396e-04 -2.463496261818668e-05 2.67415e-04 5.87813e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.244244142576978e+00 4.891257762485382e+00 6.47014e-01 2.16679e-07 2 -3.048111544971118e+00 -3.509436509237416e+00 4.61325e-01 1.32724e-09 3 -2.514640114931408e+00 -1.697285591859950e+00 8.17355e-01 1.75932e-08 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.469093729722403e+00 8.933439712208026e-01 1.57575e+00 7.60365e-09 2 -1.344060208891792e+00 -1.275580392185345e+00 6.84798e-02 3.32989e-09 3 9.987902233891507e-01 1.040632790255658e+00 4.18426e-02 1.20966e-06 ----------------------------------------------------------------------------------------------------- 20 Al 1 2.081129017319409e-01 3.698412107855807e-01 1.61728e-01 6.31451e-09 2 2.153811130572860e+00 8.896736456249580e-01 1.26414e+00 3.94479e-07 3 9.922935852241637e-01 9.843773749741859e-01 7.91621e-03 4.74864e-08 ----------------------------------------------------------------------------------------------------- 21 Al 1 9.061137593291263e-01 -5.410481733324262e-01 1.44716e+00 1.09492e-08 2 -1.073650229830114e+00 -1.041790643554602e+00 3.18596e-02 6.38467e-07 3 3.095226285449209e+00 1.606424653465265e+00 1.48880e+00 3.31295e-08 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.613054690245089e-01 7.092971804033603e-01 2.47992e-01 2.69128e-08 2 8.215319228086001e-01 2.105263235528676e+00 1.28373e+00 1.52916e-08 3 8.512127762875847e-01 -9.508602696693788e-01 1.80207e+00 1.08240e-06 ----------------------------------------------------------------------------------------------------- 23 Ni 1 6.914758610250602e-01 1.772750792295898e+00 1.08127e+00 3.33006e-07 2 -1.668576711834900e+00 -2.866013659234795e+00 1.19744e+00 2.15359e-08 3 -3.910071377051560e+00 5.981288383770871e-01 4.50820e+00 4.21953e-09 ----------------------------------------------------------------------------------------------------- 24 Co 1 -2.740577006220338e+00 -1.735274712702727e+00 1.00530e+00 1.46918e-08 2 2.796220439731280e+00 1.803890411861317e+00 9.92330e-01 2.22711e-06 * 3 7.501446068588992e-01 5.191738152335678e-01 2.30971e-01 3.68224e-07 ----------------------------------------------------------------------------------------------------- 25 Co 1 -3.872275293338536e+00 -3.750823099363827e+00 1.21452e-01 3.58678e-08 2 -1.376598765681063e+00 -5.783298071519323e-01 7.98269e-01 1.14156e-06 3 -4.628027460119222e+00 -3.676695739431390e+00 9.51332e-01 4.18940e-07 ----------------------------------------------------------------------------------------------------- 26 Ni 1 3.927367951188961e+00 -2.489860917620781e-01 4.17635e+00 4.22729e-07 2 1.301626935269605e+00 2.239230452524956e+00 9.37604e-01 3.43942e-07 3 9.495404755469605e-01 2.036175805331745e+00 1.08664e+00 1.29886e-07 ----------------------------------------------------------------------------------------------------- 27 Co 1 -7.831943828029094e-01 -6.287369885130392e-02 7.20321e-01 5.16808e-08 2 -2.701971217315596e+00 -2.197547620460522e+00 5.04424e-01 1.30669e-07 3 3.338887794972143e+00 3.396414899588766e+00 5.75271e-02 6.44270e-08 ----------------------------------------------------------------------------------------------------- 28 Ni 1 9.617293781264258e-01 -1.384076003470435e+00 2.34581e+00 4.22086e-07 2 2.280767199705616e+00 1.973116076222959e+00 3.07651e-01 5.07155e-07 3 2.095894926261392e+00 1.728823889225104e+00 3.67071e-01 5.59083e-07 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.098343612244717e+00 -9.918048957915858e-01 1.10654e+00 9.74910e-09 2 -3.283803824890739e+00 -2.151039468950488e+00 1.13276e+00 1.07918e-08 3 -7.307873381452608e+00 -6.472215842231122e+00 8.35658e-01 3.08968e-07 ----------------------------------------------------------------------------------------------------- 30 Ni 1 9.698716733139353e-01 2.377687295934041e+00 1.40782e+00 2.45540e-07 2 3.962188503576182e+00 3.055075633361046e+00 9.07113e-01 1.07223e-08 3 -5.395913144870085e+00 -1.699488622714278e+00 3.69642e+00 9.38174e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 4.689349961618592e+00 3.959866298084366e+00 7.29484e-01 1.35317e-08 2 -4.697336826636709e+00 -2.976807374350067e+00 1.72053e+00 7.47587e-10 3 2.815308800339075e+00 2.421645567792269e+00 3.93663e-01 1.15252e-07 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -1.484463350748430e+00 9.036104258515952e-01 2.38807e+00 6.77338e-08 2 4.293065892364209e+00 2.808529159812399e+00 1.48454e+00 2.62812e-08 3 2.975559732327074e+00 2.250296532464958e+00 7.25263e-01 2.46018e-08 ----------------------------------------------------------------------------------------------------- * 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 dicontinuities. Maximum error obtained for particle = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 1.67734e+01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.00702e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 3.00702e+02 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.