!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 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 = 4.12887191772 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -1.956947474683967e-01 -1.956947478284012e-01 3.60004e-10 7.63079e-09 2 -4.112158605376800e-01 -4.112158606405482e-01 1.02868e-10 2.10494e-09 3 -5.488532871688682e-01 -5.488532872839028e-01 1.15035e-10 1.84676e-09 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.960484331475647e-01 -2.960484333684055e-01 2.20841e-10 1.04746e-09 2 1.641647225516198e+00 1.641647227108890e+00 1.59269e-09 3.76239e-09 3 1.246709078152400e-01 1.246709079445098e-01 1.29270e-10 3.32727e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 7.976934940300444e-01 7.976934941817682e-01 1.51724e-10 1.77706e-09 2 -5.976989800569491e-01 -5.976989695017417e-01 1.05552e-08 1.33732e-09 3 3.773737243714840e-01 3.773737243578121e-01 1.36719e-11 7.88602e-09 ----------------------------------------------------------------------------------------------------- 4 Al 1 1.289175328587149e-01 1.289175325635315e-01 2.95183e-10 1.08261e-08 2 8.347131353884882e-01 8.347131346476895e-01 7.40799e-10 2.36588e-09 3 4.797260562860697e-01 4.797260562436554e-01 4.24142e-11 1.97733e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.140253063109667e-01 6.140253064911076e-01 1.80141e-10 1.10551e-08 2 -5.814878248583704e-01 -5.814878343829351e-01 9.52456e-09 6.03231e-09 3 2.832758683928786e-01 2.832758611674817e-01 7.22540e-09 7.66835e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.310494996939896e-01 -1.310494968116438e-01 2.88235e-09 6.85616e-09 2 5.591360152145781e-01 5.591360146672082e-01 5.47370e-10 1.34117e-09 3 -1.121071795669062e-02 -1.121071808333114e-02 1.26641e-10 5.60169e-08 * ----------------------------------------------------------------------------------------------------- 7 Al 1 3.594533042638847e-01 3.594533037565545e-01 5.07330e-10 4.28982e-09 2 -6.483945906725321e-01 -6.483945899389590e-01 7.33573e-10 1.43703e-09 3 -1.097906848308663e+00 -1.097906847037446e+00 1.27122e-09 3.44485e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.177701084790730e+00 -2.177701084387602e+00 4.03129e-10 1.53742e-09 2 -2.896635153000835e+00 -2.896635152418159e+00 5.82676e-10 2.22799e-08 3 -6.987804841189929e-01 -6.987804809002248e-01 3.21877e-09 1.53513e-08 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.137347756947457e-02 -2.137347648787131e-02 1.08160e-09 8.25987e-10 2 -9.620605881611806e-01 -9.620605883233001e-01 1.62120e-10 1.77283e-09 3 -8.044630542481488e-01 -8.044630546061908e-01 3.58042e-10 3.68717e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 -1.734725926364778e+00 -1.734725927275986e+00 9.11208e-10 9.62545e-09 2 1.591098940457416e+00 1.591098935661067e+00 4.79635e-09 1.09795e-08 3 -1.885933880230411e+00 -1.885933876557255e+00 3.67316e-09 3.33219e-08 ----------------------------------------------------------------------------------------------------- 11 Al 1 7.592381950367867e-01 7.592381959581287e-01 9.21342e-10 9.44400e-09 2 -1.994270835928466e+00 -1.994270853143501e+00 1.72150e-08 3.36335e-08 3 1.153421549837643e+00 1.153421545345967e+00 4.49168e-09 1.57786e-08 ----------------------------------------------------------------------------------------------------- 12 Al 1 -5.342412833408817e-01 -5.342412857734451e-01 2.43256e-09 1.54612e-08 2 1.060124432366382e+00 1.060124432040572e+00 3.25810e-10 3.71118e-08 3 1.001517387702259e+00 1.001517394005538e+00 6.30328e-09 7.59940e-09 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.585750522108332e-01 -1.585750406081657e-01 1.16027e-08 1.90111e-09 2 -2.287472573444561e+00 -2.287472565622057e+00 7.82250e-09 6.97604e-09 3 -1.833245223712545e+00 -1.833245204015135e+00 1.96974e-08 1.88470e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.151077148963980e-01 1.151077090468753e-01 5.84952e-09 7.89116e-08 * 2 2.073767154358615e-01 2.073767222630480e-01 6.82719e-09 4.96939e-09 3 1.598799020879559e-01 1.598799199428065e-01 1.78549e-08 4.95359e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.575098697315990e+00 2.575098697400863e+00 8.48730e-11 4.16972e-09 2 4.198315129117438e-01 4.198315148927897e-01 1.98105e-09 2.97064e-08 3 -2.031806229531519e-01 -2.031806230862795e-01 1.33128e-10 7.94220e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.197724150457342e+00 1.197724143763401e+00 6.69394e-09 7.03009e-08 * 2 1.186920614050218e+00 1.186920613782166e+00 2.68052e-10 5.67056e-09 3 2.459241064423478e+00 2.459241100622967e+00 3.61995e-08 8.28284e-08 * ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.301287311418792e-01 -6.301286937710153e-01 3.73709e-08 1.98369e-08 2 -2.172423950418532e-01 -2.172423967319463e-01 1.69009e-09 5.35113e-09 3 -1.280031217855564e+00 -1.280031217174576e+00 6.80988e-10 1.85654e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.098277512855605e-01 6.098278239526983e-01 7.26671e-08 3.14852e-08 2 1.762283506477662e+00 1.762283507050255e+00 5.72593e-10 2.00193e-08 3 3.849136079882570e-01 3.849136074211738e-01 5.67083e-10 4.55553e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.022101791660470e+00 1.022101790521731e+00 1.13874e-09 1.02881e-08 2 -5.262028508132790e-01 -5.262028510195611e-01 2.06282e-10 2.70449e-09 3 3.297727542523954e-01 3.297727543776932e-01 1.25298e-10 2.31932e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.093638999777624e-01 1.093639001955011e-01 2.17739e-10 2.78147e-09 2 1.210385289039276e+00 1.210385289021097e+00 1.81786e-11 1.17109e-08 3 3.175051001077195e-01 3.175051015651251e-01 1.45741e-09 3.44288e-09 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.550023786582390e+00 -1.550023825997047e+00 3.94147e-08 1.80206e-08 2 2.594024071351264e-01 2.594024085692597e-01 1.43413e-09 7.64434e-09 3 2.923307464303102e-01 2.923307433007374e-01 3.12957e-09 4.03819e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 1.858285853370497e-01 1.858285783609058e-01 6.97614e-09 4.36268e-09 2 1.570049531421378e+00 1.570049530017086e+00 1.40429e-09 8.66348e-09 3 -2.079899108172001e-01 -2.079899118660968e-01 1.04890e-09 5.50388e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 7.492795722357590e-02 7.492795734542222e-02 1.21846e-10 3.15577e-09 2 -2.968214432802319e-01 -2.968214436281543e-01 3.47922e-10 3.62395e-09 3 7.308870812772014e-01 7.308870830962846e-01 1.81908e-09 8.09040e-09 ----------------------------------------------------------------------------------------------------- 24 Al 1 -4.077464022422423e-01 -4.077464016668591e-01 5.75383e-10 3.67382e-09 2 6.896985623586558e-01 6.896985618851049e-01 4.73551e-10 4.51082e-09 3 -3.728609576806097e-01 -3.728609519023677e-01 5.77824e-09 2.60224e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.803855979307419e-02 -3.803855615691090e-02 3.63616e-09 5.55984e-08 * 2 -4.591793879081073e-01 -4.591793869967683e-01 9.11339e-10 1.61511e-08 3 2.553569124194284e-01 2.553569110406563e-01 1.37877e-09 4.27757e-08 * ----------------------------------------------------------------------------------------------------- 26 Al 1 2.971054199989306e-01 2.971054184536783e-01 1.54525e-09 4.60685e-09 2 1.819798260714472e+00 1.819798249985292e+00 1.07292e-08 7.13679e-09 3 -4.008256584387360e+00 -4.008256586688478e+00 2.30112e-09 4.42451e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.201261517733481e-01 8.201261522795251e-01 5.06177e-10 3.59946e-10 2 -5.119382832608464e+00 -5.119382837467340e+00 4.85888e-09 4.64134e-09 3 1.458686748706586e+00 1.458686747202791e+00 1.50379e-09 9.06275e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -2.516964215436166e+00 -2.516964215729200e+00 2.93034e-10 5.33331e-09 2 1.373312345030137e+00 1.373312345046118e+00 1.59817e-11 3.08008e-09 3 4.260339954776007e-01 4.260339893173561e-01 6.16024e-09 6.20808e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.973375122562915e+00 -1.973375105505555e+00 1.70574e-08 2.23667e-08 2 1.278955113278724e-01 1.278955286786154e-01 1.73507e-08 1.66064e-08 3 9.354590711764987e-01 9.354590786531687e-01 7.47667e-09 7.22239e-08 * ----------------------------------------------------------------------------------------------------- 30 Al 1 8.822416223897141e-02 8.822414105801332e-02 2.11810e-08 5.01932e-09 2 3.919347554566400e-01 3.919347473109516e-01 8.14569e-09 2.90044e-08 3 4.133196172714386e-01 4.133195963636554e-01 2.09078e-08 1.46735e-09 ----------------------------------------------------------------------------------------------------- 31 Al 1 7.229337449067645e-01 7.229337437147394e-01 1.19203e-09 1.36284e-08 2 -2.571559949281351e-01 -2.571559971251611e-01 2.19703e-09 5.22241e-09 3 5.553201924943451e-01 5.553201967640276e-01 4.26968e-09 1.04464e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.887988462772750e+00 1.887988462871591e+00 9.88412e-11 3.62220e-09 2 5.496125509385373e-01 5.496125540580029e-01 3.11947e-09 6.42238e-09 3 8.140205009194189e-01 8.140205013866948e-01 4.67276e-10 3.64847e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.40081e-07 max{(|F_model|+|F_numer|)/2, 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 = 1.98324108124 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -2.753185201516820e+01 2.489997307108325e+00 3.00218e+01 6.97653e-06 2 -3.602112233324980e+01 2.294460066050488e+00 3.83156e+01 3.81302e-05 3 -2.737063661797861e+01 3.262330536181650e+00 3.06330e+01 2.47676e-06 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.513987672695437e+02 5.407765402823324e+01 9.73211e+01 2.75174e-04 * 2 -1.120917125006187e+02 -1.560836158825176e+01 9.64834e+01 1.38308e-08 3 -1.374050503441810e+02 -6.188271546823102e+01 7.55223e+01 3.17349e-04 * ----------------------------------------------------------------------------------------------------- 3 Co 1 1.930678128224248e+01 4.142424612741753e+01 2.21175e+01 2.22301e-08 2 -6.398627740674812e+01 3.435796468278709e+00 6.74221e+01 4.82525e-08 3 -5.643287088313735e+01 -5.000218997035125e+01 6.43068e+00 1.65069e-05 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.339262503485601e+02 -7.752238084449553e+01 5.64039e+01 3.47667e-05 2 -1.422974485760250e+02 2.446466751668263e+00 1.44744e+02 3.32187e-08 3 7.326745505879428e+00 -2.874465843281022e+01 3.60714e+01 7.32408e-05 ----------------------------------------------------------------------------------------------------- 5 Co 1 -2.450871181301591e+01 -2.526485220318328e+01 7.56140e-01 5.81200e-05 2 -1.455170762268822e+02 -2.895339610409223e+01 1.16564e+02 1.37121e-07 3 -2.195364129951971e+02 2.505566099949237e+00 2.22042e+02 5.66656e-08 ----------------------------------------------------------------------------------------------------- 6 Co 1 1.895353159306761e+02 4.349145962457267e+01 1.46044e+02 6.15376e-05 2 -4.372536083326485e+01 -7.253142807220858e+01 2.88061e+01 4.10760e-08 3 -1.829927072642918e+02 -6.683969640042874e+01 1.16153e+02 4.68686e-07 ----------------------------------------------------------------------------------------------------- 7 Co 1 1.046511405329197e+02 2.352412633790394e+01 8.11270e+01 4.38843e-07 2 -1.394865053852308e+02 -5.693020011296018e+01 8.25563e+01 1.29008e-05 3 7.254732928617368e+01 -6.916492536798892e+00 7.94638e+01 3.09402e-08 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.567979898548405e+02 -7.109751031632062e+01 8.57005e+01 1.27817e-04 2 7.000831257770366e+01 1.633479933687009e+01 5.36735e+01 9.98578e-09 3 9.649279110618130e+01 -3.430129723244498e+01 1.30794e+02 1.45090e-04 ----------------------------------------------------------------------------------------------------- 9 Co 1 -1.951251213446231e+02 -2.894579230085376e+01 1.66179e+02 4.10427e-08 2 6.808200510047203e+01 -5.383163974900883e+01 1.21914e+02 8.86110e-05 3 -1.638317100004914e+02 -1.346226783266285e+01 1.50369e+02 2.64001e-05 ----------------------------------------------------------------------------------------------------- 10 Co 1 4.003389551420643e+01 7.456475589078043e+00 3.25774e+01 7.57688e-05 2 8.017130888305100e+01 7.567235897743619e+01 4.49895e+00 4.24054e-08 3 -1.932130499747536e+02 -3.990809751550233e+01 1.53305e+02 1.16950e-04 ----------------------------------------------------------------------------------------------------- 11 Co 1 -2.098942369911004e+01 -5.404796357419217e+01 3.30585e+01 1.58953e-04 2 5.038880414535535e+00 -6.441097203764494e+01 6.94499e+01 8.11269e-04 * 3 -4.002221192444819e+01 8.446666369324809e+00 4.84689e+01 1.05155e-08 ----------------------------------------------------------------------------------------------------- 12 Co 1 -1.484392737806454e+02 -1.166769367652782e+01 1.36772e+02 5.39212e-08 2 2.454088979856210e+02 3.237533196773958e+00 2.42171e+02 8.30806e-05 3 1.968733055416333e+01 -2.258672996683312e+01 4.22741e+01 3.87974e-05 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.173940135228980e+02 -6.039948707306730e+01 5.69945e+01 8.26373e-05 2 -1.128317249045446e+02 -4.187922074075384e+01 7.09525e+01 5.54187e-08 3 -2.007355561802300e+02 2.321407723243707e+01 2.23950e+02 1.29666e-04 ----------------------------------------------------------------------------------------------------- 14 Co 1 9.769961583550378e+01 7.214761699563167e+01 2.55520e+01 9.62802e-08 2 1.108599723028225e+02 7.385417094242159e+01 3.70058e+01 7.65285e-08 3 -9.663231223065657e+01 -5.239399359019994e+01 4.42383e+01 1.86851e-08 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.483879586448366e+02 2.622328704380918e+01 1.22165e+02 1.79097e-07 2 2.193013789594263e+01 8.119031374033500e+01 5.92602e+01 1.86913e-07 3 7.068491897496169e+01 8.704528885990426e+01 1.63604e+01 1.12885e-07 ----------------------------------------------------------------------------------------------------- 16 Co 1 4.153345933374917e+00 1.265623178319195e+01 8.50289e+00 1.49614e-04 2 2.448228636815019e+02 8.114490509329494e+01 1.63678e+02 2.90736e-08 3 -2.136139787980655e+01 -7.798619937443873e+01 5.66248e+01 4.71620e-04 * ----------------------------------------------------------------------------------------------------- 17 Co 1 -9.545183916573272e+01 -4.546945576146784e+01 4.99824e+01 3.41020e-04 * 2 -4.528535106866702e+01 4.428485002116917e+00 4.97138e+01 2.73574e-05 3 3.385821190609186e+01 3.042986942544202e+01 3.42834e+00 7.23157e-05 ----------------------------------------------------------------------------------------------------- 18 Co 1 1.140073975748324e+02 -8.351033337106040e+00 1.22358e+02 1.98073e-04 2 -2.191854650126366e+02 -3.039840550539890e+01 1.88787e+02 5.68193e-08 3 6.776683082981602e+01 -4.012966519543028e+00 7.17798e+01 3.47984e-04 * ----------------------------------------------------------------------------------------------------- 19 Co 1 -7.901833587448755e+01 2.426824620985130e+01 1.03287e+02 1.34087e-05 2 -1.227409036274772e+02 -7.896936644759230e+00 1.14844e+02 6.57626e-08 3 1.490306762240868e+02 -5.958884532012922e+00 1.54990e+02 6.20317e-08 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.083880396990073e+02 -5.465169068621316e+01 5.37363e+01 8.09577e-05 2 -3.550897972912742e+01 -1.464293275496326e+01 2.08660e+01 6.00862e-05 3 6.315283689348163e+01 1.243613734289791e+01 5.07167e+01 3.89780e-05 ----------------------------------------------------------------------------------------------------- 21 Co 1 5.362556163202013e+01 -6.250915941540000e+00 5.98765e+01 3.53199e-07 2 -1.128796219841718e+02 -1.352263251674258e+01 9.93570e+01 6.72361e-08 3 -7.340041433527624e+01 -2.993558682660597e+00 7.04069e+01 1.86756e-08 ----------------------------------------------------------------------------------------------------- 22 Co 1 9.274613942290763e+01 2.818885420444032e+01 6.45573e+01 3.93338e-05 2 -2.198948897657239e+01 -2.890246198567642e+00 1.90992e+01 2.55818e-08 3 4.320209726276232e+01 2.372422133111824e+01 1.94779e+01 5.07890e-05 ----------------------------------------------------------------------------------------------------- 23 Co 1 5.112877198183384e+01 8.846028846452857e+00 4.22827e+01 7.10551e-08 2 -3.419732454643991e+01 2.082816895190383e-01 3.44056e+01 2.78556e-05 3 4.561913959119457e+01 1.042312695017679e+01 3.51960e+01 1.74579e-05 ----------------------------------------------------------------------------------------------------- 24 Co 1 1.471418784675299e+02 2.450675601368890e+01 1.22635e+02 2.89510e-05 2 2.232839380101494e+01 1.130854990352316e+01 1.10198e+01 3.10902e-08 3 5.154098437462371e+01 4.524340032927841e+01 6.29758e+00 2.34339e-05 ----------------------------------------------------------------------------------------------------- 25 Co 1 -2.468638437525791e+02 -6.743996867364586e+00 2.40120e+02 1.75632e-07 2 9.681929789807347e+01 8.365186331416025e+00 8.84541e+01 1.75775e-04 3 1.141842250210972e+02 3.225046099837458e+01 8.19338e+01 3.09209e-05 ----------------------------------------------------------------------------------------------------- 26 Co 1 -1.205885058305173e+02 -5.668867527127040e+01 6.38998e+01 4.40229e-07 2 1.639002994004847e+02 1.618940588107310e+01 1.47711e+02 3.13995e-08 3 4.787963019429069e+01 3.501241923921175e+00 4.43784e+01 4.74555e-07 ----------------------------------------------------------------------------------------------------- 27 Co 1 -5.133502639665111e+01 3.003488505792427e+01 8.13699e+01 1.44648e-07 2 1.049337297289687e+02 2.359549385274758e+01 8.13382e+01 6.13078e-05 3 1.318319877569266e+02 2.035888615722273e+01 1.11473e+02 5.06577e-05 ----------------------------------------------------------------------------------------------------- 28 Co 1 -3.723042884465037e+01 -8.553006366632584e-01 3.63751e+01 3.03702e-05 2 3.313695263317364e+01 1.539666897817928e+00 3.15973e+01 1.31357e-05 3 3.702112602265532e+01 -2.281482098225540e+00 3.93026e+01 6.54538e-08 ----------------------------------------------------------------------------------------------------- 29 Co 1 1.012035345798718e+02 2.568423732637437e+01 7.55193e+01 1.91360e-08 2 -9.263921600097777e+01 -4.732089189632755e+01 4.53183e+01 2.03136e-08 3 4.283123799612225e+01 4.830624157711932e+01 5.47500e+00 2.80576e-04 * ----------------------------------------------------------------------------------------------------- 30 Co 1 1.014269971004182e+02 2.529037393404337e+00 9.88980e+01 5.03568e-05 2 1.160583753130551e+02 9.516726076954480e+00 1.06542e+02 2.60776e-05 3 8.579893888710841e+01 -1.685699615060930e+01 1.02656e+02 3.66746e-05 ----------------------------------------------------------------------------------------------------- 31 Co 1 5.776758115803931e+01 2.859187995062689e+00 5.49084e+01 7.65761e-05 2 6.199028089414536e+00 -1.160933349084340e-01 6.31512e+00 4.99926e-08 3 7.951903674104173e+01 2.808763211108029e+01 5.14314e+01 2.23507e-07 ----------------------------------------------------------------------------------------------------- 32 Co 1 8.937397308172996e+01 7.754842652635077e+01 1.18255e+01 3.41600e-07 2 9.068512340679862e+01 3.617206332154061e+01 5.45131e+01 1.00459e-07 3 1.529582555017899e+02 1.078947534292612e+02 4.50635e+01 2.71233e-07 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 = 2.57097244263 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -2.694723949728741e+00 2.111647627423451e+00 4.80637e+00 2.55199e-07 2 -3.911647867405010e+00 2.108374042431781e+00 6.02002e+00 8.61229e-08 3 -3.640473919378075e+00 2.204563188926063e+00 5.84504e+00 3.76393e-08 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -3.923204909854503e+00 6.948927190482775e-01 4.61810e+00 7.89844e-07 2 -1.533983538665331e+01 -4.629628043611544e-01 1.48769e+01 1.52011e-07 3 -3.461850319901014e+01 9.027089571350941e-02 3.47088e+01 5.44042e-06 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -6.696840674727683e+00 -6.627293875873335e+00 6.95468e-02 1.31344e-06 2 -3.502400362910612e+01 1.909150116765272e+00 3.69332e+01 2.19100e-07 3 -4.083465809802410e+00 7.471800680807710e+00 1.15553e+01 3.22050e-07 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.606389992749103e+01 -6.073083035979348e-01 3.54566e+01 1.43369e-05 2 -2.816889125762141e+00 7.025200626194171e+00 9.84209e+00 2.72377e-08 3 -2.421426392169982e+01 -9.281734257019162e+00 1.49325e+01 3.00833e-05 ----------------------------------------------------------------------------------------------------- 5 Ni 1 3.260425289827973e+00 -3.195229162549470e+00 6.45565e+00 2.30664e-05 2 -1.819332595911094e+01 -1.234677295742762e+00 1.69586e+01 3.34335e-09 3 -3.151111588047925e+01 -8.988801631767114e+00 2.25223e+01 1.58594e-05 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.201600044357582e+01 9.699498530660225e+00 1.23165e+01 1.22753e-06 2 -2.372820919991605e+00 4.500363700879169e-01 2.82286e+00 1.45457e-06 3 -1.942403927935165e+01 -1.407953618938686e+01 5.34450e+00 6.77752e-06 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.887167780940602e+01 9.179501115140418e+00 9.69218e+00 1.15224e-06 2 -1.220397167478562e+01 -9.125838033570480e+00 3.07813e+00 6.91345e-08 3 4.191857170347023e+00 4.916973828780992e+00 7.25117e-01 5.25694e-06 ----------------------------------------------------------------------------------------------------- 8 Ni 1 1.268919148156878e+01 -1.187440039895981e+01 2.45636e+01 4.23738e-08 2 3.026512431983764e-01 -2.940550469529831e+00 3.24320e+00 8.91508e-07 3 7.925902725115726e+00 3.637329020433361e+00 4.28857e+00 1.01834e-06 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.919981737541118e+01 -2.367985692214845e+00 3.68318e+01 1.11542e-07 2 -2.141004145914497e+00 -4.079429719685181e+00 1.93843e+00 5.12494e-08 3 -2.711523749703466e+01 -2.060104430401858e+00 2.50551e+01 4.48829e-05 * ----------------------------------------------------------------------------------------------------- 10 Ni 1 -5.934188491095297e+00 1.636586413355201e+00 7.57077e+00 1.14682e-06 2 2.939292470891197e+01 -1.403887560546902e-01 2.95333e+01 1.00474e-06 3 -3.297571542088313e+01 7.984060622638272e-01 3.37741e+01 1.26119e-06 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.211634155207918e+01 -1.459452127720647e-01 1.22623e+01 2.59475e-09 2 -1.972282646052252e+00 -3.892949401647996e+00 1.92067e+00 6.40778e-07 3 1.555863085077142e+01 3.188163447213069e+00 1.23705e+01 5.98811e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.710437884217255e+01 1.728586922481994e+00 2.88330e+01 1.09958e-05 2 3.335724638987702e+01 4.355560545428949e-01 3.29217e+01 1.09122e-05 3 -1.337499178438563e+00 2.471868518396645e+00 3.80937e+00 9.97274e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 1.262647089121026e+01 -9.698404286947206e+00 2.23249e+01 1.54742e-06 2 4.947837608130992e+00 5.428768249862364e+00 4.80931e-01 9.20099e-07 3 -2.609276269985245e+01 5.697355393840187e-02 2.61497e+01 2.40375e-06 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.060211050769195e+01 2.387334314414306e+00 8.21478e+00 6.52704e-08 2 7.040759161506868e+00 2.339634790219014e+00 4.70112e+00 6.07227e-09 3 -6.421932883759506e+00 -2.464061069440679e+00 3.95787e+00 1.61606e-08 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.759994147995930e+01 9.652674077240803e+00 7.94727e+00 1.33126e-06 2 5.987932293901069e+00 1.335849371678246e+00 4.65208e+00 1.36382e-06 3 -1.699731274969250e+00 -7.608780200103780e-01 9.38853e-01 4.53392e-08 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.666095637180787e+01 -1.882412673429632e+00 1.85434e+01 3.86513e-05 2 2.711585788917308e+01 2.486527077385091e+00 2.46293e+01 5.68535e-06 3 1.312515506222819e+01 -1.782335775364596e+00 1.49075e+01 3.28030e-06 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -7.504056287196410e+01 -4.695623244749766e+01 2.80843e+01 1.02724e-05 2 -7.380825242627542e+01 -4.609237184257812e+01 2.77159e+01 7.06011e-04 * 3 -7.141581677135731e-01 3.648881683476471e-01 1.07905e+00 1.47084e-05 ----------------------------------------------------------------------------------------------------- 18 Ni 1 5.846914569324777e+01 4.588226002985618e+01 1.25869e+01 4.82451e-05 * 2 4.721726231699630e+01 4.479356401869698e+01 2.42370e+00 2.03633e-05 3 7.892483320293353e+00 3.963530980450176e+00 3.92895e+00 1.87445e-05 ----------------------------------------------------------------------------------------------------- 19 Ni 1 7.826291252154419e+00 5.300549575262425e+00 2.52574e+00 6.73830e-06 2 -3.008516281366572e+01 -9.935494696862109e-01 2.90916e+01 3.40667e-06 3 3.666189365287822e+01 6.703472349297102e+00 2.99584e+01 1.47975e-05 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.344221882493150e+01 -2.503221793472461e+00 3.09390e+01 1.60598e-08 2 -1.107623821164728e+01 -7.255427029021792e+00 3.82081e+00 6.12906e-06 3 3.528675555816559e+01 1.461147179022553e+00 3.38256e+01 8.47761e-06 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.527427655456803e+00 -6.714215698858098e+00 1.86788e-01 1.23184e-05 2 -3.667381831153697e+01 -1.603650667257841e+00 3.50702e+01 1.95655e-07 3 -1.133509985322654e+01 9.662820473444746e-01 1.23014e+01 3.48815e-07 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.876518527020696e+01 2.856052389389480e+01 3.02047e+01 6.95978e-05 * 2 2.930435406726572e+01 2.333879543876463e+01 5.96556e+00 3.67437e-08 3 -6.200169926898016e+01 -4.781761509156007e+01 1.41841e+01 3.83206e-05 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.773037935158187e+01 -1.504977497383772e+00 1.92354e+01 3.64465e-05 2 -5.430072796467633e+01 -3.221605288586537e+01 2.20847e+01 6.85254e-07 3 6.225954259995394e+01 3.418845062153342e+01 2.80711e+01 3.26862e-08 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.938861224906991e+01 -2.590310758377300e+01 1.34855e+01 2.60522e-04 * 2 1.493175945972442e+01 1.129883696427210e+01 3.63292e+00 8.18198e-05 * 3 4.232974751049441e+01 1.652399139398192e+01 2.58058e+01 2.05584e-04 * ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.708894442350775e+01 1.368185025586476e+00 3.84571e+01 1.00257e-07 2 1.767542587605821e+00 3.766673807995489e+00 1.99913e+00 3.94576e-06 3 -9.840713190252924e+00 -4.804107643567392e+00 5.03661e+00 9.34798e-06 ----------------------------------------------------------------------------------------------------- 26 Ni 1 8.807530314212444e+00 9.646464673936070e+00 8.38934e-01 6.74980e-08 2 3.931444254811187e+01 1.173076430463737e+00 3.81414e+01 8.05416e-08 3 -2.039861806674856e+01 -1.630134087640336e+01 4.09728e+00 4.09767e-08 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.466045982924585e+01 8.335443432463686e+00 6.32502e+00 1.06808e-07 2 -1.208675363347731e+01 -2.470696732427814e+00 9.61606e+00 3.52159e-06 3 4.258191089508978e+01 6.757524104125109e-01 4.19062e+01 1.03740e-07 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.831298166859155e+01 -1.402377898849137e+01 2.42892e+01 3.24067e-05 2 2.333006213141158e+01 8.518801872410026e-01 2.24782e+01 8.96057e-07 3 3.181774883919212e+01 1.064116087573450e+01 2.11766e+01 5.88690e-07 ----------------------------------------------------------------------------------------------------- 29 Ni 1 9.310519926160977e+00 -4.842604606231536e+00 1.41531e+01 1.57183e-08 2 -2.864863345015080e+01 -3.149911602093025e+01 2.85048e+00 2.08015e-08 3 -3.001040570293341e+01 -1.491666262540319e+01 1.50937e+01 4.62040e-06 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.827283150341228e+01 9.239255087795184e+00 9.03358e+00 1.41009e-06 2 1.925553356127565e+01 1.155702848811679e+01 7.69851e+00 1.32088e-06 3 -8.839118525137945e+00 -1.605222894991018e+00 7.23390e+00 3.70633e-07 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.581726275877701e+01 -1.352712053562812e+00 2.71700e+01 2.26590e-06 2 1.124128529849235e+00 -5.280468583980010e+00 6.40460e+00 1.55300e-06 3 2.422582370289774e+01 4.367981588531947e+00 1.98578e+01 5.26098e-07 ----------------------------------------------------------------------------------------------------- 32 Ni 1 5.315080137875732e+00 -5.223681619066530e+00 1.05388e+01 2.74678e-06 2 5.626507366927133e+01 2.899068835809519e+01 2.72744e+01 6.08380e-05 * 3 3.241710185222453e+01 2.016984697068350e+01 1.22473e+01 1.31781e-05 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, 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 = 3.47594642631 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.451407253753744e-01 4.451407267367241e-01 1.36135e-09 5.33067e-09 2 -3.977373519051836e-01 -3.977373517274494e-01 1.77734e-10 4.55847e-09 3 -7.002381629731438e-01 -7.002381581675627e-01 4.80558e-09 1.29995e-08 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.407369591794891e+00 1.407369609138517e+00 1.73436e-08 3.82102e-08 2 -1.307411016275577e+00 -1.307411002284017e+00 1.39916e-08 3.94783e-08 3 1.069259330709476e+00 1.069259333082687e+00 2.37321e-09 6.43340e-09 ----------------------------------------------------------------------------------------------------- 3 Co 1 -2.994063206897454e+00 -2.994063214530849e+00 7.63339e-09 1.37775e-08 2 -1.057284152496168e+00 -1.057284153916357e+00 1.42019e-09 1.56995e-08 3 -2.751691436490693e+00 -2.751691440616586e+00 4.12589e-09 4.09648e-08 ----------------------------------------------------------------------------------------------------- 4 Al 1 9.752366489560930e-01 9.752366466166791e-01 2.33941e-09 3.00336e-09 2 2.306089266686735e-01 2.306089279146806e-01 1.24601e-09 7.24318e-09 3 3.734152127361519e+00 3.734152127298595e+00 6.29248e-11 1.76224e-08 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -3.111939235068456e-01 -3.111939378030660e-01 1.42962e-08 3.68600e-08 2 1.277569222277680e+00 1.277569191745790e+00 3.05319e-08 4.81588e-08 3 2.419790188863454e+00 2.419790190795081e+00 1.93163e-09 1.89145e-08 ----------------------------------------------------------------------------------------------------- 6 Al 1 4.123802007844414e+00 4.123802008831779e+00 9.87366e-10 3.95964e-09 2 -6.380422475285659e+00 -6.380422478651142e+00 3.36548e-09 4.42942e-08 3 5.496085631143592e-01 5.496085711691943e-01 8.05484e-09 8.47434e-08 ----------------------------------------------------------------------------------------------------- 7 Co 1 -1.934669610808838e+00 -1.934669611382402e+00 5.73564e-10 1.27385e-08 2 7.952986933082731e-01 7.952987374270702e-01 4.41188e-08 4.52290e-08 3 -1.504794895739643e-01 -1.504794943800613e-01 4.80610e-09 1.40207e-08 ----------------------------------------------------------------------------------------------------- 8 Co 1 1.829018294660424e+00 1.829018310541480e+00 1.58811e-08 1.66418e-08 2 1.443365637368814e+00 1.443365664070483e+00 2.67017e-08 2.44358e-08 3 -3.776612345548760e+00 -3.776612417980608e+00 7.24318e-08 1.02553e-08 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.375943131360251e+00 -1.375943130403734e+00 9.56517e-10 4.93325e-09 2 -1.955347061932661e-01 -1.955347039520730e-01 2.24119e-09 2.17799e-08 3 -1.533655709652847e+00 -1.533655708309666e+00 1.34318e-09 1.15471e-08 ----------------------------------------------------------------------------------------------------- 10 Al 1 1.475761598315929e+00 1.475761597983859e+00 3.32071e-10 4.63748e-09 2 9.841617059664998e-01 9.841617056945348e-01 2.71965e-10 7.43875e-09 3 -2.975710505929664e+00 -2.975710502040490e+00 3.88917e-09 9.18282e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 2.410731777184567e-01 2.410731785909061e-01 8.72449e-10 1.03637e-08 2 3.730910841608703e-01 3.730910856079432e-01 1.44707e-09 5.18015e-09 3 -7.404569280647270e-01 -7.404569275048721e-01 5.59855e-10 3.68031e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.058073044056021e+00 -2.058073052899942e+00 8.84392e-09 2.10101e-08 2 -4.282544861742390e-01 -4.282544854677687e-01 7.06470e-10 9.49171e-09 3 1.611235925103255e+00 1.611235927962077e+00 2.85882e-09 1.29698e-08 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.646588727419322e+00 -6.646588733848223e+00 6.42890e-09 1.12931e-08 2 3.234599576573910e+00 3.234599574633256e+00 1.94065e-09 6.03104e-09 3 -3.228971228152980e-03 -3.228968695656598e-03 2.53250e-09 9.73120e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 5.425295615983174e-01 5.425295619435675e-01 3.45250e-10 6.03397e-09 2 2.697184812869725e-01 2.697184787561129e-01 2.53086e-09 1.04981e-07 3 8.258572163691222e-02 8.258572945220359e-02 7.81529e-09 2.89338e-08 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.025031198252971e+00 1.025031119095852e+00 7.91571e-08 7.48683e-07 * 2 2.408441460963738e+00 2.408441462964246e+00 2.00051e-09 1.15335e-08 3 -6.249185764816221e-01 -6.249185697243884e-01 6.75723e-09 2.05589e-07 * ----------------------------------------------------------------------------------------------------- 16 Al 1 3.069593509743975e+00 3.069593506023061e+00 3.72091e-09 1.60405e-08 2 1.627782781673653e-01 1.627782817344652e-01 3.56710e-09 5.80981e-08 3 2.005636212715955e+00 2.005636219768533e+00 7.05258e-09 5.33617e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.007492768185308e+00 1.007492841698487e+00 7.35132e-08 4.38083e-08 2 4.357517962634347e-01 4.357519299489824e-01 1.33686e-07 3.22602e-07 * 3 -8.403402294500519e-02 -8.403401547753826e-02 7.46747e-09 2.32345e-08 ----------------------------------------------------------------------------------------------------- 18 Co 1 -2.288561810575349e+00 -2.288562595766268e+00 7.85191e-07 1.38204e-07 * 2 -4.125483224673016e-01 -4.125491334098600e-01 8.10943e-07 1.12589e-07 3 2.511918837477080e+00 2.511918837125624e+00 3.51455e-10 2.56810e-08 ----------------------------------------------------------------------------------------------------- 19 Ni 1 5.137673213540873e-01 5.137672892932930e-01 3.20608e-08 2.29487e-09 2 1.021203073150953e+00 1.021203041675069e+00 3.14759e-08 1.95862e-08 3 -2.220131318322717e+00 -2.220131239274743e+00 7.90480e-08 7.24465e-09 ----------------------------------------------------------------------------------------------------- 20 Al 1 -1.303326921792437e-02 -1.303326984072233e-02 6.22798e-10 1.27084e-08 2 -1.998447691076004e+00 -1.998447693553293e+00 2.47729e-09 3.77225e-09 3 -2.233430005566760e-01 -2.233429997264814e-01 8.30195e-10 2.38574e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 1.366267507820230e+00 1.366267508013898e+00 1.93668e-10 1.04615e-08 2 -8.733979037898487e-01 -8.733979049088872e-01 1.11904e-09 1.60040e-08 3 2.650179523596573e+00 2.650179524317961e+00 7.21388e-10 3.07905e-08 ----------------------------------------------------------------------------------------------------- 22 Ni 1 6.558769759290523e+00 6.558769750122963e+00 9.16756e-09 7.43953e-08 2 -6.465741873526348e+00 -6.465741861266065e+00 1.22603e-08 7.15538e-08 3 6.872057327314425e-01 6.872057495848670e-01 1.68534e-08 6.61071e-08 ----------------------------------------------------------------------------------------------------- 23 Co 1 -1.488923526848815e+00 -1.488923526312272e+00 5.36543e-10 5.41842e-09 2 1.086239059511242e+00 1.086239059400790e+00 1.10452e-10 3.31782e-09 3 -5.769102096691162e-01 -5.769102122239383e-01 2.55482e-09 5.89959e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.933122202821499e+00 1.933122231819105e+00 2.89976e-08 9.28156e-08 2 -1.383806090011426e+00 -1.383806086106941e+00 3.90449e-09 2.00962e-08 3 3.408975635655295e-01 3.408975577787833e-01 5.78675e-09 8.89693e-08 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.201955574218311e+00 -1.201955564177851e+00 1.00405e-08 4.83039e-08 2 2.941306254052275e+00 2.941306257518165e+00 3.46589e-09 1.46973e-08 3 -1.125942416206644e+00 -1.125942419142857e+00 2.93621e-09 8.78079e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -8.488689062028987e-01 -8.488689118168297e-01 5.61393e-09 8.48979e-09 2 1.020801706518512e+00 1.020801705090706e+00 1.42781e-09 1.44093e-08 3 -2.650520930663227e+00 -2.650520934804339e+00 4.14111e-09 3.88768e-08 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.256935314785774e+00 7.256935309952551e+00 4.83322e-09 9.71497e-09 2 -9.066013445820042e+00 -9.066013448119111e+00 2.29907e-09 3.87243e-08 3 2.096400334159992e+00 2.096400332860733e+00 1.29926e-09 2.25283e-08 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -6.540031261576214e+00 -6.540031318191243e+00 5.66150e-08 1.11873e-07 2 5.239927913427648e+00 5.239927910842566e+00 2.58508e-09 3.70041e-08 3 -8.838179038069091e-01 -8.838179132797217e-01 9.47281e-09 2.73991e-08 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -6.566804413503593e+00 -6.566804405849910e+00 7.65368e-09 3.34967e-08 2 7.947093988776444e+00 7.947093987950038e+00 8.26406e-10 1.12280e-09 3 9.470719827599073e-01 9.470719870051382e-01 4.24523e-09 4.39991e-08 ----------------------------------------------------------------------------------------------------- 30 Co 1 -1.063766197799027e+00 -1.063766199363625e+00 1.56460e-09 3.78669e-09 2 -1.111022344090576e+00 -1.111022345551535e+00 1.46096e-09 9.07913e-09 3 1.639897003306984e-02 1.639897115832380e-02 1.12525e-09 2.07249e-08 ----------------------------------------------------------------------------------------------------- 31 Co 1 -8.326561462540523e-01 -8.326561559309174e-01 9.67687e-09 3.36778e-08 2 7.812714629203730e-01 7.812714645079407e-01 1.58757e-09 2.53182e-08 3 -3.636684530238732e-02 -3.636684387254153e-02 1.42985e-09 1.31196e-08 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.394221561726643e+00 2.394221616716006e+00 5.49894e-08 1.21211e-08 2 -5.756064622520406e-01 -5.756064665008060e-01 4.24877e-09 1.51679e-08 3 3.357177595877359e-01 3.357177749611877e-01 1.53735e-08 1.99207e-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 = 18, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.96569e-06 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.