!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PunMishin_2009_NiAl__MO_751354403791_005 Supported species : Al 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 = 4.050000190734863 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.394044396292313e-01 1.394044397195707e-01 9.03394e-11 2.19186e-10 2 -1.750550910371582e-01 -1.750550910800531e-01 4.28949e-11 2.52828e-09 3 -2.750338188161644e-01 -2.750338187278877e-01 8.82767e-11 1.42920e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.229450348708701e+00 -1.229450348744132e+00 3.54308e-11 5.22604e-10 2 1.594977875526585e+00 1.594977875586640e+00 6.00557e-11 2.32150e-09 3 5.395880742636379e-01 5.395880741448565e-01 1.18781e-10 3.69793e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.668766228429042e-01 4.668766228881462e-01 4.52420e-11 1.01569e-09 2 5.940034440955475e-01 5.940034439876468e-01 1.07901e-10 1.36841e-09 3 3.597319471352479e-01 3.597319470138794e-01 1.21368e-10 2.85440e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 5.481566175229579e-01 5.481566175178507e-01 5.10714e-12 2.12317e-10 2 2.556398647908894e-01 2.556398647608793e-01 3.00101e-11 8.94454e-10 3 6.050921757571143e-01 6.050921757654005e-01 8.28626e-12 5.62887e-08 * ----------------------------------------------------------------------------------------------------- 5 Al 1 6.586214010010146e-01 6.586214009940300e-01 6.98464e-12 6.67552e-10 2 -1.208283196154472e+00 -1.208283196147157e+00 7.31570e-12 3.67015e-10 3 2.082501045479021e-01 2.082501044699649e-01 7.79372e-11 2.30425e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.110331001952778e-01 -1.110331002087423e-01 1.34645e-11 6.25436e-10 2 7.740054795379834e-01 7.740054794512992e-01 8.66842e-11 2.07315e-10 3 3.437983080053525e-01 3.437983080649103e-01 5.95577e-11 8.84180e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.967623984021567e-01 5.967623984282776e-01 2.61209e-11 8.46753e-10 2 -1.662430446464989e+00 -1.662430446545278e+00 8.02889e-11 3.09980e-10 3 -1.761877544524101e+00 -1.761877544531662e+00 7.56151e-12 1.14314e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.813420217043009e+00 -1.813420217022790e+00 2.02189e-11 1.93651e-09 2 -4.835863171532812e-01 -4.835863166065348e-01 5.46746e-10 1.57110e-09 3 -2.858246302634487e-01 -2.858246301297602e-01 1.33689e-10 3.19153e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.740476893555704e-01 1.740476894430429e-01 8.74725e-11 2.47817e-09 2 -7.958638050234491e-01 -7.958638049433491e-01 8.01000e-11 6.83451e-10 3 -5.133476253459991e-01 -5.133476253332317e-01 1.27673e-11 3.18934e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.922367520331949e-01 -5.922367520488083e-01 1.56134e-11 6.04389e-10 2 2.116083849218184e-01 2.116083845981133e-01 3.23705e-10 1.48153e-09 3 -7.168448352872038e-01 -7.168448354368309e-01 1.49627e-10 9.61918e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.417601429906587e+00 1.417601429787023e+00 1.19564e-10 8.13235e-10 2 -8.897392052813522e-01 -8.897392052599072e-01 2.14450e-11 3.46702e-09 3 -2.423625930477981e-01 -2.423625931907447e-01 1.42947e-10 1.50840e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 4.575490778077354e-02 4.575490771818291e-02 6.25906e-11 6.49895e-10 2 8.451013800622830e-01 8.451013802206511e-01 1.58368e-10 2.44487e-09 3 4.550586690970809e-01 4.550586688496981e-01 2.47383e-10 1.05465e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.674410990345758e+00 -1.674410990270562e+00 7.51952e-11 1.07345e-09 2 -1.911717271578969e+00 -1.911717271751858e+00 1.72889e-10 9.40522e-10 3 -1.808607193292723e+00 -1.808607193153138e+00 1.39585e-10 9.57889e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 5.708107559182267e-01 5.708107556154218e-01 3.02805e-10 1.57836e-09 2 1.016069462630457e+00 1.016069462472268e+00 1.58189e-10 1.28414e-09 3 -1.969160375961994e-01 -1.969160376807288e-01 8.45294e-11 4.70791e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.896854554005943e+00 1.896854553393965e+00 6.11978e-10 1.79549e-09 2 -1.324616314410667e+00 -1.324616314506397e+00 9.57308e-11 3.16097e-09 3 6.402173240054793e-01 6.402173238519808e-01 1.53498e-10 1.52959e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.132465102863911e-01 4.132465102662038e-01 2.01873e-11 4.08811e-10 2 1.212121280222429e+00 1.212121280253275e+00 3.08462e-11 6.95946e-10 3 8.719254999566129e-01 8.719254999503153e-01 6.29763e-12 3.41219e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.293346452043622e-01 -2.293346454583149e-01 2.53953e-10 2.19264e-10 2 1.884383919039716e-01 1.884383919362080e-01 3.22364e-11 1.24327e-09 3 -5.032311019963017e-01 -5.032311020134573e-01 1.71556e-11 7.53312e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.372666461453195e-01 1.372666460479604e-01 9.73591e-11 1.06092e-09 2 1.207239227048640e+00 1.207239227273699e+00 2.25059e-10 3.93587e-10 3 -1.608885117463779e+00 -1.608885117438796e+00 2.49836e-11 5.97041e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.048015955949011e-01 5.048015955713823e-01 2.35189e-11 9.32892e-10 2 -7.138765257798698e-01 -7.138765257978618e-01 1.79919e-11 1.64269e-09 3 4.928668142204638e-01 4.928668142610608e-01 4.05970e-11 5.67257e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.987313271600388e-01 1.987313271081901e-01 5.18487e-11 1.57738e-09 2 6.834460934464588e-01 6.834460934111114e-01 3.53474e-11 1.68035e-09 3 -2.460879114350414e-01 -2.460879116448211e-01 2.09780e-10 3.09536e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.683144800713846e+00 -1.683144800639310e+00 7.45359e-11 7.27430e-10 2 -1.034134776938836e-01 -1.034134774424037e-01 2.51480e-10 8.18818e-10 3 1.461741676778725e-01 1.461741680619422e-01 3.84070e-10 1.59644e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.010938681413304e-01 5.010938676943031e-01 4.47027e-10 7.01428e-10 2 2.373479158738947e+00 2.373479158890976e+00 1.52029e-10 2.09978e-09 3 1.620198450488504e+00 1.620198450578969e+00 9.04656e-11 1.96578e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.794874254311926e-02 5.794874255450969e-02 1.13904e-11 3.53284e-10 2 1.187700942642194e-01 1.187700943056609e-01 4.14415e-11 8.25757e-10 3 4.478636997326230e-01 4.478636996933300e-01 3.92930e-11 7.45120e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 5.850791720484699e-01 5.850791720627504e-01 1.42805e-11 4.14396e-11 2 4.391840506197011e-01 4.391840503933534e-01 2.26348e-10 2.31651e-10 3 -2.888003160647165e-01 -2.888003160983403e-01 3.36239e-11 1.05224e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.483835464658996e-01 -9.483835464670025e-01 1.10290e-12 6.70430e-10 2 -9.511220405623284e-01 -9.511220405277599e-01 3.45685e-11 1.04721e-09 3 1.074577500758199e+00 1.074577501042551e+00 2.84352e-10 2.31586e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.891596635580469e-01 -6.891596634691315e-01 8.89154e-11 3.15341e-10 2 1.002555770993420e+00 1.002555770792141e+00 2.01279e-10 1.12446e-09 3 -1.389720332305157e+00 -1.389720332269759e+00 3.53981e-11 1.95918e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.254993632098099e-01 8.254993634249611e-01 2.15151e-10 4.96749e-10 2 -2.856377810132662e+00 -2.856377810179781e+00 4.71196e-11 9.90841e-10 3 5.850912069504210e-01 5.850912070383331e-01 8.79120e-11 2.74740e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.110107360016522e+00 -1.110107359943780e+00 7.27418e-11 5.24645e-10 2 1.067564349174873e+00 1.067564349257885e+00 8.30120e-11 1.58154e-10 3 -3.473432231164965e-02 -3.473432246550387e-02 1.53854e-10 4.16022e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.376113871329155e-01 -7.376113871124045e-01 2.05110e-11 7.85006e-10 2 -9.605403562362350e-01 -9.605403558680703e-01 3.68165e-10 7.79891e-10 3 3.387193215428049e-01 3.387193215757958e-01 3.29908e-11 3.86846e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.784015638896642e-01 -1.784015638668625e-01 2.28017e-11 9.50816e-10 2 6.145977526947958e-01 6.145977525384496e-01 1.56346e-10 1.54947e-09 3 6.562903984947586e-01 6.562903985265417e-01 3.17831e-11 1.17636e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.570858183487011e-01 5.570858182413494e-01 1.07352e-10 3.74578e-10 2 -8.727336733937699e-01 -8.727336733056125e-01 8.81575e-11 8.30459e-10 3 8.216310095149316e-02 8.216310100765560e-02 5.61624e-11 2.52341e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.010505154637507e-01 7.010505153761333e-01 8.76175e-11 5.74659e-10 2 7.105534702300672e-01 7.105534703976039e-01 1.67537e-10 6.31615e-10 3 4.046666161647157e-01 4.046666159616101e-01 2.03106e-10 1.61005e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 4.42946e-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 = Ni | a0 = 3.520000457763672 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.305115496329217e-01 5.305115498023724e-01 1.69451e-10 1.30699e-09 2 5.575151995589903e-02 5.575152002888430e-02 7.29853e-11 1.34892e-09 3 1.304955048447439e-01 1.304955048350185e-01 9.72539e-12 2.03313e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.028963281307309e+00 1.028963281361677e+00 5.43681e-11 2.86630e-09 2 -1.360812294365717e+00 -1.360812294271352e+00 9.43650e-11 4.31893e-10 3 -5.912690896990027e-01 -5.912690900171411e-01 3.18138e-10 5.18370e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 3.209762192474244e-01 3.209762191176291e-01 1.29795e-10 1.51149e-09 2 4.253174549742920e-01 4.253174549597540e-01 1.45379e-11 5.40557e-10 3 -2.007446783383036e-01 -2.007446781996337e-01 1.38670e-10 3.95760e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.475668127496121e-01 -3.475668128629169e-01 1.13305e-10 9.99871e-10 2 5.462969092667891e-01 5.462969088778709e-01 3.88918e-10 1.18119e-09 3 1.354480775549096e+00 1.354480775989628e+00 4.40532e-10 1.41523e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -2.649977322891959e+00 -2.649977322873299e+00 1.86602e-11 8.86571e-10 2 1.286230746638476e-01 1.286230747171025e-01 5.32550e-11 2.24067e-10 3 -8.794377726117255e-01 -8.794377727191867e-01 1.07461e-10 1.84210e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.449376650487380e+00 1.449376650451485e+00 3.58955e-11 4.61777e-10 2 6.988918568842480e-02 6.988918575852600e-02 7.01012e-11 4.91342e-10 3 6.059699784676820e-01 6.059699785429989e-01 7.53170e-11 4.03761e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 5.884884621518501e-01 5.884884621281156e-01 2.37346e-11 1.63969e-10 2 1.120228923464681e+00 1.120228923486633e+00 2.19520e-11 5.49033e-10 3 2.358983077656346e+00 2.358983077606512e+00 4.98344e-11 4.92978e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.055717014850029e-02 1.055717020360573e-02 5.51054e-11 1.20907e-09 2 -2.371440332236634e+00 -2.371440332301216e+00 6.45821e-11 1.51164e-09 3 -7.722890472142576e-01 -7.722890473933360e-01 1.79078e-10 6.02030e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.174807329505101e-01 6.174807329803668e-01 2.98567e-11 1.31091e-09 2 1.922063262925071e-01 1.922063262879891e-01 4.51802e-12 1.47209e-09 3 7.891240617003165e-01 7.891240617554471e-01 5.51307e-11 3.81683e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -8.814721313640289e-02 -8.814721315991250e-02 2.35096e-11 2.74155e-09 2 3.471808817191341e-01 3.471808813833230e-01 3.35811e-10 4.80613e-10 3 -1.063154442691224e+00 -1.063154442712990e+00 2.17650e-11 4.41857e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.328517817661898e+00 -1.328517817678884e+00 1.69860e-11 4.68635e-10 2 9.669098491376498e-01 9.669098490554074e-01 8.22423e-11 1.16033e-09 3 2.766975597947345e+00 2.766975597832594e+00 1.14751e-10 1.43384e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 4.527653013042269e-01 4.527653013833244e-01 7.90975e-11 1.11820e-09 2 -9.815311426464505e-01 -9.815311425226333e-01 1.23817e-10 2.25767e-09 3 1.017045168926044e+00 1.017045168891845e+00 3.41982e-11 2.11375e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -9.683783240254884e-02 -9.683783250852820e-02 1.05979e-10 1.60092e-09 2 2.065298944666566e+00 2.065298944680084e+00 1.35181e-11 2.03220e-10 3 -1.144008627500972e-01 -1.144008627375559e-01 1.25414e-11 5.28833e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -4.616418417485570e-01 -4.616418417396873e-01 8.86979e-12 6.21823e-10 2 1.655615791943920e-01 1.655615792100169e-01 1.56249e-11 7.27454e-10 3 -7.167053004942994e-01 -7.167053004811216e-01 1.31778e-11 1.73699e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.303662831210159e+00 1.303662831058472e+00 1.51687e-10 3.35534e-09 2 -2.769874145675994e+00 -2.769874145741277e+00 6.52829e-11 2.79535e-10 3 2.267304160926511e-01 2.267304162170037e-01 1.24353e-10 4.55496e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.426900417262862e+00 -1.426900417254339e+00 8.52318e-12 2.88383e-10 2 1.219395687293801e+00 1.219395687493418e+00 1.99618e-10 7.28267e-10 3 -5.137271526319238e-01 -5.137271526187563e-01 1.31675e-11 4.71239e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.015337058634261e+00 -1.015337058644507e+00 1.02458e-11 2.33920e-09 2 -2.651887029916328e+00 -2.651887029812479e+00 1.03849e-10 6.88081e-11 3 -1.997528319066730e+00 -1.997528318735381e+00 3.31349e-10 1.20101e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 3.153401178916997e+00 3.153401178699502e+00 2.17495e-10 7.16365e-10 2 3.059695626151782e+00 3.059695626264502e+00 1.12720e-10 7.96786e-10 3 -2.087872938839379e+00 -2.087872938632629e+00 2.06750e-10 1.72155e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.360610127579921e+00 -1.360610127947044e+00 3.67123e-10 1.64074e-09 2 -1.020154281371256e-02 -1.020154278784476e-02 2.58678e-11 4.13305e-10 3 2.226589827128791e+00 2.226589827217702e+00 8.89111e-11 3.42779e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.016721536245436e+00 -1.016721536315151e+00 6.97147e-11 7.36680e-10 2 2.258096876825237e+00 2.258096876729677e+00 9.55600e-11 1.23052e-09 3 2.706656234497554e+00 2.706656234478622e+00 1.89315e-11 5.53987e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 2.307372226952606e+00 2.307372226916803e+00 3.58038e-11 1.11258e-09 2 9.408264030964122e-01 9.408264031435013e-01 4.70891e-11 7.68089e-10 3 -2.213480021289888e+00 -2.213480021280200e+00 9.68736e-12 6.66255e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.528332435242277e-01 6.528332434632341e-01 6.09935e-11 1.79434e-08 * 2 -1.135773259428038e+00 -1.135773259136301e+00 2.91737e-10 1.64739e-09 3 -1.917705153461516e+00 -1.917705153310419e+00 1.51098e-10 7.60002e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.203012913932457e+00 -1.203012913908525e+00 2.39322e-11 2.22251e-10 2 4.720773064707660e-01 4.720773065057759e-01 3.50099e-11 3.48993e-10 3 -3.909676591372631e-01 -3.909676588491133e-01 2.88150e-10 9.18151e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.017557129574071e+00 -1.017557129744638e+00 1.70567e-10 1.50248e-10 2 9.850068848853072e-02 9.850068857880641e-02 9.02757e-11 1.74862e-10 3 -3.916870593150007e-01 -3.916870594652066e-01 1.50206e-10 1.93378e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 1.168826856434205e+00 1.168826856321449e+00 1.12757e-10 2.82078e-10 2 -6.576648867429570e-01 -6.576648865968274e-01 1.46130e-10 1.25685e-09 3 -7.446175981335461e-01 -7.446175982542338e-01 1.20688e-10 2.60741e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -4.165136396621907e-01 -4.165136395104728e-01 1.51718e-10 1.57265e-09 2 -1.227076107690263e+00 -1.227076107740534e+00 5.02713e-11 1.26891e-09 3 -7.382904242216998e-01 -7.382904244583270e-01 2.36627e-10 1.10306e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 7.953695077160132e-01 7.953695077023355e-01 1.36777e-11 2.41904e-10 2 -9.739306199552952e-01 -9.739306199013810e-01 5.39142e-11 7.65276e-11 3 -9.959565976690193e-01 -9.959565977500053e-01 8.09860e-11 3.07135e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 1.454359214795271e-01 1.454359215253992e-01 4.58720e-11 1.22630e-09 2 4.405330249128930e-01 4.405330249213562e-01 8.46323e-12 1.96582e-10 3 -1.339629360791653e-01 -1.339629361571588e-01 7.79935e-11 8.02908e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.735755253015701e+00 -1.735755253127990e+00 1.12289e-10 3.26258e-09 2 -2.990850868593876e-01 -2.990850870510669e-01 1.91679e-10 6.10035e-10 3 2.779217954817726e+00 2.779217954922962e+00 1.05235e-10 6.25715e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -4.990019258989003e-01 -4.990019259317217e-01 3.28214e-11 8.30366e-10 2 -5.619633221843503e-01 -5.619633224471572e-01 2.62807e-10 2.99640e-10 3 7.458985942419769e-01 7.458985942035347e-01 3.84422e-11 2.93814e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -6.712821590223528e-01 -6.712821589406606e-01 8.16922e-11 1.99525e-09 2 1.158983942516014e+00 1.158983942417319e+00 9.86951e-11 1.06346e-09 3 -1.540128197312696e-01 -1.540128197535118e-01 2.22423e-11 3.31114e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 8.093598679552723e-01 8.093598679423647e-01 1.29076e-11 9.45559e-10 2 -7.301344342644913e-01 -7.301344341938423e-01 7.06490e-11 3.62433e-10 3 -1.090357318494960e+00 -1.090357318466033e+00 2.89275e-11 3.96707e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 5.21972e-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 = Al Ni | a0 = 3.6613847121198884 | (Configuration in file "config-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.587855009411508e-01 -2.587855009951529e-01 5.40021e-11 5.84537e-10 2 -3.938769913260841e-01 -3.938769911962252e-01 1.29859e-10 3.97254e-10 3 -6.688044483865504e-01 -6.688044481744663e-01 2.12084e-10 5.61746e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -6.231345568528468e-01 -6.231345570011725e-01 1.48326e-10 6.26344e-10 2 1.604769231813667e+00 1.604769231786541e+00 2.71252e-11 1.89485e-09 3 -1.228131713662396e+00 -1.228131714209093e+00 5.46698e-10 9.63179e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.596658748023572e+00 1.596658748100802e+00 7.72298e-11 1.07430e-09 2 -3.681664984972008e-02 -3.681664984518792e-02 4.53216e-12 3.97258e-10 3 1.116561032073020e+00 1.116561032081204e+00 8.18479e-12 4.40026e-08 * ----------------------------------------------------------------------------------------------------- 4 Al 1 -9.168404198012475e-01 -9.168404199437230e-01 1.42475e-10 1.00078e-09 2 2.369987243678473e+00 2.369987244503121e+00 8.24649e-10 9.89224e-10 3 1.937813941510747e+00 1.937813941586992e+00 7.62457e-11 5.24885e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 5.315274815433568e-01 5.315274814770683e-01 6.62885e-11 9.63097e-11 2 -1.956191595626423e+00 -1.956191595621004e+00 5.41944e-12 1.66715e-09 3 -3.759118320937321e-01 -3.759118321161720e-01 2.24399e-11 1.48749e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.263905721338401e+00 1.263905721378518e+00 4.01168e-11 1.37987e-09 2 9.780094216164704e-01 9.780094218309706e-01 2.14500e-10 1.09954e-09 3 -2.287849842616276e+00 -2.287849842748982e+00 1.32706e-10 2.51987e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 1.727585723884774e+00 1.727585723831657e+00 5.31166e-11 7.49300e-10 2 -1.560345447471838e+00 -1.560345447389889e+00 8.19498e-11 7.35893e-10 3 1.105975371998866e+00 1.105975371632201e+00 3.66665e-10 9.16097e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -4.367501223743465e+00 -4.367501223130357e+00 6.13108e-10 1.90303e-09 2 -3.227928313827655e-01 -3.227928315349843e-01 1.52219e-10 1.25627e-09 3 1.965453384440839e+00 1.965453384317646e+00 1.23193e-10 2.64770e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -7.153757909046699e-01 -7.153757908647989e-01 3.98710e-11 5.76514e-10 2 -1.308415972334862e+00 -1.308415972030883e+00 3.03980e-10 3.52018e-10 3 6.625780018384466e-01 6.625780022980554e-01 4.59609e-10 3.44202e-08 * ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.051942847883966e-01 -2.051942848693319e-01 8.09353e-11 2.69666e-09 2 2.526912682616235e+00 2.526912682655547e+00 3.93117e-11 4.15258e-10 3 7.758865383253299e-01 7.758865380037789e-01 3.21551e-10 1.58272e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.695985277326847e+00 1.695985277332736e+00 5.88929e-12 1.33048e-09 2 -2.063187952460901e+00 -2.063187952362318e+00 9.85834e-11 8.10640e-10 3 -9.288099096153004e-01 -9.288099095382147e-01 7.70857e-11 1.81738e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.446138687172276e+00 -1.446138687169327e+00 2.94875e-12 1.32312e-08 * 2 5.178613404322705e-01 5.178613403420094e-01 9.02611e-11 1.22683e-11 3 -5.338498037943511e-01 -5.338498037297205e-01 6.46306e-11 9.29712e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 1.580425797240264e+00 1.580425797161951e+00 7.83136e-11 8.66815e-10 2 -3.887853875318404e-01 -3.887853874646011e-01 6.72393e-11 3.88862e-10 3 -4.456881280538737e-01 -4.456881280801099e-01 2.62362e-11 9.82151e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -9.370220378767981e-01 -9.370220379517135e-01 7.49154e-11 2.79170e-10 2 -1.076588619595887e+00 -1.076588619625279e+00 2.93927e-11 6.89460e-10 3 9.679879968928629e-01 9.679879968910355e-01 1.82732e-12 2.95514e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.028048505721222e+00 2.028048505631798e+00 8.94245e-11 7.05120e-10 2 3.975491740236541e+00 3.975491740192541e+00 4.40004e-11 1.66015e-09 3 -7.787218942030101e-01 -7.787218941539987e-01 4.90114e-11 6.61928e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.356478568811544e+00 -1.356478569087464e+00 2.75920e-10 1.21862e-09 2 -1.013023775449209e+00 -1.013023775386847e+00 6.23619e-11 6.54185e-08 * 3 -1.635054813625993e+00 -1.635054813323680e+00 3.02314e-10 7.55699e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.018251177208764e+00 1.018251177257969e+00 4.92046e-11 7.15371e-10 2 5.317404855733064e-01 5.317404856075367e-01 3.42303e-11 6.64254e-10 3 8.814041754324798e-01 8.814041754877222e-01 5.52424e-11 1.64720e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -6.615390278670914e-01 -6.615390278935377e-01 2.64463e-11 3.97938e-09 2 -2.751281340600135e+00 -2.751281340498528e+00 1.01607e-10 1.87874e-09 3 -2.479176739321737e+00 -2.479176739575140e+00 2.53404e-10 1.36932e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 5.134862784459300e-01 5.134862784284242e-01 1.75058e-11 1.35703e-09 2 -1.238791463467954e+00 -1.238791463411664e+00 5.62892e-11 3.20946e-10 3 -6.475509317479943e-01 -6.475509317079460e-01 4.00483e-11 2.06778e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 -5.784942991504776e-01 -5.784942990962452e-01 5.42324e-11 4.39127e-10 2 7.513728426715776e-01 7.513728427586943e-01 8.71168e-11 1.83200e-10 3 -5.382126338057891e-01 -5.382126337628964e-01 4.28927e-11 1.16719e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.402784086079330e+00 -1.402784085725271e+00 3.54059e-10 5.39529e-10 2 6.861057428649522e-01 6.861057429292661e-01 6.43139e-11 4.39822e-10 3 1.119909810753530e+00 1.119909810625287e+00 1.28243e-10 1.40628e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.220856317566989e-01 4.220856317300513e-01 2.66476e-11 6.70688e-10 2 -2.154694143111954e+00 -2.154694143071538e+00 4.04161e-11 2.36441e-09 3 1.399989801574273e+00 1.399989801692624e+00 1.18351e-10 3.57852e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -6.112488413610223e-01 -6.112488412656615e-01 9.53608e-11 3.01614e-10 2 9.738262057939626e-01 9.738262059728402e-01 1.78878e-10 6.94345e-10 3 -7.480953419290274e-01 -7.480953420055247e-01 7.64974e-11 2.37439e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 6.969247959568864e-01 6.969247959396404e-01 1.72460e-11 5.67131e-10 2 -1.619424590950151e+00 -1.619424590751915e+00 1.98236e-10 4.87382e-10 3 7.587824065364051e-01 7.587824065489871e-01 1.25820e-11 2.82504e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -9.371741088073717e-01 -9.371741088449312e-01 3.75595e-11 9.23279e-11 2 9.706735227358629e-01 9.706735225780962e-01 1.57767e-10 7.59198e-10 3 -7.704463224788831e-01 -7.704463225066073e-01 2.77242e-11 4.32853e-08 * ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.084689529150960e+00 -1.084689529189293e+00 3.83336e-11 2.52622e-10 2 1.010352626334079e+00 1.010352626630720e+00 2.96641e-10 1.70177e-09 3 1.979366212179789e-01 1.979366208094034e-01 4.08576e-10 1.33547e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -4.921099668671969e-01 -4.921099669378174e-01 7.06206e-11 3.59258e-10 2 1.597414114921983e+00 1.597414114939402e+00 1.74190e-11 4.99789e-10 3 1.841872235495708e+00 1.841872235184989e+00 3.10720e-10 2.15848e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 1.186438358810886e+00 1.186438358768446e+00 4.24401e-11 6.10594e-11 2 -1.020416142058677e+00 -1.020416141987468e+00 7.12082e-11 9.17838e-10 3 -9.379004849037617e-01 -9.379004849620672e-01 5.83056e-11 1.67088e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 1.348581055977705e+00 1.348581055450524e+00 5.27181e-10 1.77200e-09 2 9.886335732651348e-01 9.886335732967053e-01 3.15705e-11 7.23783e-10 3 -1.560730540774111e+00 -1.560730540581967e+00 1.92145e-10 9.40711e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.554109625164779e-01 1.554109625431840e-01 2.67061e-11 9.49537e-10 2 -1.118163935021587e+00 -1.118163935226547e+00 2.04960e-10 8.29719e-10 3 1.454122141297927e+00 1.454122141302075e+00 4.14824e-12 8.13708e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.031350904428891e-01 2.031350904541905e-01 1.13013e-11 1.76720e-10 2 1.033482111267337e+00 1.033482111324094e+00 5.67568e-11 7.55142e-10 3 -2.171427398025098e-01 -2.171427397742669e-01 2.82429e-11 2.49677e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.260603239811678e-01 6.260603240004029e-01 1.92351e-11 5.90084e-10 2 -4.938360475818623e-01 -4.938360476747064e-01 9.28441e-11 3.61207e-09 3 5.958046614268840e-01 5.958046615046159e-01 7.77318e-11 2.16397e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.06417e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.21972e-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 5.21972e-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.