!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 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 = 4.05000019073 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 1.394043254170827e-01 1.394043254133830e-01 3.69965e-12 3.83979e-09 2 -1.750552473677945e-01 -1.750552471139618e-01 2.53833e-10 7.72464e-10 3 -2.750342032794955e-01 -2.750342032795676e-01 7.20535e-14 9.06766e-09 * ----------------------------------------------------------------------------------------------------- 2 Al 1 -1.229450411215732e+00 -1.229450411157466e+00 5.82661e-11 1.90302e-10 2 1.594978296752951e+00 1.594978296823947e+00 7.09957e-11 5.54301e-09 3 5.395879622648292e-01 5.395879623296810e-01 6.48518e-11 1.21737e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 4.668768143273944e-01 4.668768140982376e-01 2.29157e-10 7.33932e-09 2 5.940031692152837e-01 5.940031690782255e-01 1.37058e-10 2.47951e-09 3 3.597320643340993e-01 3.597320642865576e-01 4.75417e-11 1.10120e-08 * ----------------------------------------------------------------------------------------------------- 4 Al 1 5.481562580720503e-01 5.481562580749171e-01 2.86682e-12 3.81982e-09 2 2.556401102231327e-01 2.556401101908637e-01 3.22690e-11 3.77713e-09 3 6.050923589228149e-01 6.050923588925633e-01 3.02516e-11 5.90951e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 6.586215779095621e-01 6.586215778356840e-01 7.38781e-11 3.51888e-09 2 -1.208283628441756e+00 -1.208283628490831e+00 4.90759e-11 2.62692e-09 3 2.082501648412967e-01 2.082501646111669e-01 2.30130e-10 3.18853e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -1.110328089427652e-01 -1.110328090325854e-01 8.98202e-11 6.80129e-10 2 7.740055191264392e-01 7.740055191381014e-01 1.16622e-11 3.49040e-10 3 3.437981970971882e-01 3.437981970901780e-01 7.01017e-12 4.76270e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.967623264217679e-01 5.967623262767665e-01 1.45001e-10 9.80657e-10 2 -1.662430552469490e+00 -1.662430552533694e+00 6.42038e-11 5.42052e-10 3 -1.761877782691578e+00 -1.761877782845818e+00 1.54240e-10 1.64498e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.813420279165125e+00 -1.813420278882747e+00 2.82378e-10 1.19791e-09 2 -4.835864918131164e-01 -4.835864918471199e-01 3.40035e-11 9.87322e-11 3 -2.858245473382802e-01 -2.858245472314961e-01 1.06784e-10 2.85546e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 1.740478209406371e-01 1.740478208060447e-01 1.34592e-10 3.62643e-09 2 -7.958632313570477e-01 -7.958632314885319e-01 1.31484e-10 1.07914e-09 3 -5.133469844403675e-01 -5.133469844686445e-01 2.82769e-11 1.36700e-08 * ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.922367889552151e-01 -5.922367888477331e-01 1.07482e-10 1.89040e-09 2 2.116083853451153e-01 2.116083852706686e-01 7.44467e-11 3.43604e-09 3 -7.168449080609292e-01 -7.168449080863870e-01 2.54579e-11 3.10501e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.417601532629745e+00 1.417601532743480e+00 1.13735e-10 1.63113e-09 2 -8.897394131016367e-01 -8.897394130733395e-01 2.82973e-11 6.61692e-10 3 -2.423625887465143e-01 -2.423625889392357e-01 1.92721e-10 4.21683e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 4.575501166116982e-02 4.575501156994657e-02 9.12233e-11 6.21292e-09 2 8.451006811576998e-01 8.451006810832578e-01 7.44420e-11 1.77480e-09 3 4.550583555952594e-01 4.550583554448517e-01 1.50408e-10 2.77693e-08 * ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.674411195112836e+00 -1.674411194910628e+00 2.02209e-10 6.57966e-10 2 -1.911717392268610e+00 -1.911717392195919e+00 7.26912e-11 1.39136e-09 3 -1.808607184301793e+00 -1.808607184427671e+00 1.25878e-10 2.08144e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 5.708107558137218e-01 5.708107559685893e-01 1.54868e-10 4.32405e-10 2 1.016069559946260e+00 1.016069559874556e+00 7.17046e-11 8.49113e-10 3 -1.969162032012371e-01 -1.969162032179944e-01 1.67574e-11 3.54801e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.896854771096864e+00 1.896854771269469e+00 1.72605e-10 7.12902e-10 2 -1.324616357054610e+00 -1.324616357034908e+00 1.97020e-11 5.09424e-10 3 6.402175527406984e-01 6.402175527936224e-01 5.29240e-11 4.67919e-09 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.132464339290645e-01 4.132464338589381e-01 7.01263e-11 1.03642e-09 2 1.212121611442139e+00 1.212121611834723e+00 3.92584e-10 2.58826e-09 3 8.719255241505347e-01 8.719255240831191e-01 6.74156e-11 8.31715e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -2.293347907877551e-01 -2.293347908721897e-01 8.44347e-11 7.82627e-10 2 1.884381350939618e-01 1.884381350387195e-01 5.52423e-11 1.79550e-10 3 -5.032310255364904e-01 -5.032310258389344e-01 3.02444e-10 4.98271e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.372670260626317e-01 1.372670260053686e-01 5.72631e-11 1.11511e-09 2 1.207239323565982e+00 1.207239323966580e+00 4.00597e-10 4.86435e-10 3 -1.608885238187615e+00 -1.608885238353770e+00 1.66155e-10 1.13617e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.048017036995102e-01 5.048017038274369e-01 1.27927e-10 2.08919e-10 2 -7.138765197206615e-01 -7.138765197901505e-01 6.94891e-11 3.83025e-09 3 4.928668758120793e-01 4.928668758223329e-01 1.02536e-11 3.58501e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.987312627345993e-01 1.987312621359880e-01 5.98611e-10 1.37915e-09 2 6.834459686382399e-01 6.834459688945346e-01 2.56295e-10 2.07837e-09 3 -2.460878309044932e-01 -2.460878309005322e-01 3.96108e-12 8.32195e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.683144923138349e+00 -1.683144923124047e+00 1.43014e-11 1.14813e-09 2 -1.034131250307995e-01 -1.034131247769170e-01 2.53882e-10 5.50067e-09 3 1.461743661855625e-01 1.461743662314056e-01 4.58431e-11 1.08650e-09 ----------------------------------------------------------------------------------------------------- 22 Al 1 5.010938133306548e-01 5.010938134313729e-01 1.00718e-10 4.88694e-10 2 2.373479153830953e+00 2.373479153982030e+00 1.51077e-10 3.51081e-10 3 1.620198760458823e+00 1.620198760393758e+00 6.50648e-11 2.79039e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 5.794867911529067e-02 5.794867913853635e-02 2.32457e-11 7.04481e-10 2 1.187709033976033e-01 1.187709032157131e-01 1.81890e-10 3.84816e-10 3 4.478631800504326e-01 4.478631800055868e-01 4.48458e-11 8.27418e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 5.850791597117782e-01 5.850791598080243e-01 9.62461e-11 6.96000e-10 2 4.391841461763764e-01 4.391841460896186e-01 8.67578e-11 1.10338e-09 3 -2.888006740588510e-01 -2.888006738155089e-01 2.43342e-10 3.60488e-09 ----------------------------------------------------------------------------------------------------- 25 Al 1 -9.483839333259474e-01 -9.483839333405084e-01 1.45610e-11 2.29476e-09 2 -9.511216605700853e-01 -9.511216607264961e-01 1.56411e-10 1.50714e-09 3 1.074577361497177e+00 1.074577361747351e+00 2.50174e-10 2.32495e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.891596097310211e-01 -6.891596097155974e-01 1.54237e-11 9.92956e-10 2 1.002555709869327e+00 1.002555709892119e+00 2.27913e-11 3.83863e-10 3 -1.389720048423388e+00 -1.389720048295835e+00 1.27553e-10 2.72252e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 8.254994836659491e-01 8.254994839184445e-01 2.52495e-10 3.37773e-10 2 -2.856377927900927e+00 -2.856377927846969e+00 5.39577e-11 4.77032e-09 3 5.850911439078779e-01 5.850911438185038e-01 8.93741e-11 2.59696e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.110107242826692e+00 -1.110107242719315e+00 1.07376e-10 1.32153e-09 2 1.067564515150098e+00 1.067564515144815e+00 5.28289e-12 8.69707e-10 3 -3.473433404299377e-02 -3.473433395679375e-02 8.62000e-11 4.63511e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -7.376113921621851e-01 -7.376113920261781e-01 1.36007e-10 4.05997e-10 2 -9.605404224124728e-01 -9.605404220682532e-01 3.44220e-10 8.28865e-09 3 3.387195722420008e-01 3.387195723044450e-01 6.24442e-11 6.26651e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.784014854399855e-01 -1.784014855035460e-01 6.35605e-11 1.30669e-10 2 6.145969826926287e-01 6.145969825953177e-01 9.73110e-11 7.99407e-11 3 6.562906562700804e-01 6.562906563998698e-01 1.29789e-10 9.82871e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.570857882449071e-01 5.570857882639527e-01 1.90457e-11 6.81775e-09 2 -8.727337304840197e-01 -8.727337308184056e-01 3.34386e-10 1.09151e-09 3 8.216318061286246e-02 8.216318051876607e-02 9.40964e-11 5.99295e-09 ----------------------------------------------------------------------------------------------------- 32 Al 1 7.010503160192292e-01 7.010503160229612e-01 3.73201e-12 5.48983e-10 2 7.105535283688340e-01 7.105535284001367e-01 3.13027e-11 2.53169e-10 3 4.046662762304089e-01 4.046662763005469e-01 7.01380e-11 3.46440e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 3.01217e-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 = Co | a0 = 3.56422233582 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -1.373625201763632e-01 -1.373625201775936e-01 1.23038e-12 9.86743e-10 2 2.508128686392718e-01 2.508128685424140e-01 9.68578e-11 1.47182e-10 3 -3.712349954633429e-01 -3.712349955254068e-01 6.20639e-11 6.47291e-10 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.536853858888338e+00 1.536853858887901e+00 4.37206e-13 1.24066e-09 2 -1.011123240354929e+00 -1.011123240243644e+00 1.11285e-10 1.08011e-10 3 -1.752975956691373e+00 -1.752975956236672e+00 4.54701e-10 3.37269e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 2.602358489420715e+00 2.602358489483009e+00 6.22942e-11 4.41624e-10 2 -8.637007620568637e-02 -8.637007620851760e-02 2.83122e-12 4.05509e-10 3 1.966813558895667e+00 1.966813558860501e+00 3.51663e-11 2.85607e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -1.463392067907623e+00 -1.463392067884428e+00 2.31952e-11 9.81528e-11 2 1.628591830660828e+00 1.628591830544308e+00 1.16520e-10 4.50377e-10 3 2.202016512960541e+00 2.202016512980928e+00 2.03877e-11 3.93518e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -6.424095468910050e+00 -6.424095469111900e+00 2.01850e-10 1.58096e-10 2 1.176370103197457e+00 1.176370103199716e+00 2.25864e-12 4.96018e-10 3 -5.146072504874799e+00 -5.146072504898016e+00 2.32170e-11 2.34485e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -8.328049280134934e-01 -8.328049280753964e-01 6.19030e-11 1.16187e-10 2 7.868828125299416e-01 7.868828125344592e-01 4.51761e-12 8.13291e-10 3 1.236058552452055e+00 1.236058552438056e+00 1.39984e-11 4.74511e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 4.319773872335137e+00 4.319773872257855e+00 7.72822e-11 8.85683e-10 2 1.391280798054304e+00 1.391280797972363e+00 8.19409e-11 7.25448e-10 3 6.998558965707901e+00 6.998558965703422e+00 4.47908e-12 3.76037e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -9.608795901474545e-01 -9.608795902083914e-01 6.09369e-11 5.78316e-10 2 -2.409056513948614e+00 -2.409056513968949e+00 2.03353e-11 3.00451e-10 3 -1.805508821876658e+00 -1.805508821840589e+00 3.60694e-11 6.15262e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 1.089800740329452e+00 1.089800740381189e+00 5.17373e-11 5.25839e-10 2 -3.828685626617278e-01 -3.828685626221772e-01 3.95506e-11 6.13688e-10 3 1.411067164427831e+00 1.411067164673132e+00 2.45301e-10 6.56055e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 -7.461242651201083e-01 -7.461242650129500e-01 1.07158e-10 4.90416e-10 2 1.009887635178951e+00 1.009887635152275e+00 2.66760e-11 9.40735e-10 3 5.866040856792484e-01 5.866040856515856e-01 2.76628e-11 1.21125e-09 ----------------------------------------------------------------------------------------------------- 11 Co 1 -4.569368505640237e+00 -4.569368505790856e+00 1.50619e-10 4.26930e-10 2 1.215645576457341e+00 1.215645576148838e+00 3.08503e-10 1.48139e-09 3 7.330452467690829e+00 7.330452467649868e+00 4.09610e-11 5.30007e-09 * ----------------------------------------------------------------------------------------------------- 12 Co 1 6.441302478007329e-01 6.441302477391055e-01 6.16274e-11 5.14063e-10 2 -7.252965930046051e-01 -7.252965929845130e-01 2.00922e-11 7.15306e-10 3 -3.038522252900850e-01 -3.038522252180640e-01 7.20211e-11 5.34953e-09 * ----------------------------------------------------------------------------------------------------- 13 Co 1 4.998927757659566e+00 4.998927757570721e+00 8.88454e-11 7.33214e-10 2 -1.258473596449823e+00 -1.258473596228318e+00 2.21506e-10 6.28035e-10 3 -3.852843990477120e+00 -3.852843990560268e+00 8.31477e-11 4.56839e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 4.978402127257729e-01 4.978402127757038e-01 4.99309e-11 1.65311e-10 2 1.276271268220193e+00 1.276271268278920e+00 5.87268e-11 1.76057e-09 3 -2.735424552050719e+00 -2.735424552253154e+00 2.02435e-10 2.82334e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 5.062837520873027e+00 5.062837520703020e+00 1.70006e-10 2.38951e-09 2 -9.128728469690833e+00 -9.128728469663489e+00 2.73435e-11 2.69353e-10 3 -2.952671880457052e-01 -2.952671881330504e-01 8.73451e-11 2.52383e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -7.116415740396395e+00 -7.116415740040824e+00 3.55571e-10 1.43494e-09 2 6.120933670731578e+00 6.120933670644357e+00 8.72209e-11 6.73880e-10 3 -3.385579776596406e-01 -3.385579777100961e-01 5.04555e-11 4.00126e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 -4.914717405216276e+00 -4.914717405379023e+00 1.62747e-10 5.47920e-10 2 -1.037925229997419e+01 -1.037925230017962e+01 2.05437e-10 9.37842e-10 3 -7.162143465329582e+00 -7.162143465528820e+00 1.99238e-10 3.46624e-10 ----------------------------------------------------------------------------------------------------- 18 Co 1 1.053743554310265e+01 1.053743554320252e+01 9.98721e-11 2.72665e-10 2 8.009176248693572e+00 8.009176248854351e+00 1.60778e-10 9.38000e-10 3 -1.020806560958234e+01 -1.020806560933652e+01 2.45819e-10 8.26605e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 -4.668438610736725e-01 -4.668438612235193e-01 1.49847e-10 2.43552e-10 2 -2.573199250138841e+00 -2.573199250119516e+00 1.93254e-11 1.23715e-10 3 6.054004470161576e+00 6.054004469966242e+00 1.95334e-10 1.47644e-08 * ----------------------------------------------------------------------------------------------------- 20 Co 1 -5.818946880101826e+00 -5.818946880077867e+00 2.39586e-11 3.43507e-10 2 9.308008659774593e+00 9.308008659824386e+00 4.97931e-11 1.09365e-09 3 1.141125672221797e+01 1.141125672221542e+01 2.55262e-12 5.03098e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 3.105557089671712e+00 3.105557089787689e+00 1.15977e-10 7.24390e-10 2 2.044011927540503e-01 2.044011929869128e-01 2.32862e-10 8.23915e-10 3 -4.471462740224101e+00 -4.471462740146205e+00 7.78959e-11 7.81376e-10 ----------------------------------------------------------------------------------------------------- 22 Co 1 5.268852147261865e+00 5.268852147730719e+00 4.68854e-10 1.69800e-09 2 -5.086508036794805e-01 -5.086508034872046e-01 1.92276e-10 1.23458e-09 3 -4.554176891275072e+00 -4.554176891595669e+00 3.20597e-10 1.01542e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -7.045002483422284e-01 -7.045002483510644e-01 8.83604e-12 9.45176e-10 2 2.373416548027875e-01 2.373416549041538e-01 1.01366e-10 1.77937e-10 3 -6.995158509234416e-01 -6.995158509753768e-01 5.19352e-11 1.59164e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 -4.749950189946590e+00 -4.749950190137849e+00 1.91259e-10 8.80686e-09 * 2 1.684210099395383e+00 1.684210099406034e+00 1.06517e-11 6.89473e-10 3 3.697520900325855e+00 3.697520900233174e+00 9.26810e-11 2.49340e-09 ----------------------------------------------------------------------------------------------------- 25 Co 1 1.017555177380202e+00 1.017555177361535e+00 1.86668e-11 1.42795e-10 2 -3.184316939911504e+00 -3.184316939900422e+00 1.10814e-11 6.63161e-10 3 -1.627872943682051e+00 -1.627872943649171e+00 3.28799e-11 7.96147e-10 ----------------------------------------------------------------------------------------------------- 26 Co 1 7.608410315960588e+00 7.608410315883980e+00 7.66072e-11 5.60999e-10 2 4.214445985024231e-01 4.214445985196272e-01 1.72041e-11 7.36961e-10 3 -6.140892174870046e+00 -6.140892175082696e+00 2.12649e-10 9.61982e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.567559817016103e+00 1.567559816989316e+00 2.67870e-11 1.89127e-09 2 -2.753886656261347e+00 -2.753886656307883e+00 4.65361e-11 3.58677e-10 3 -1.153452049269781e+00 -1.153452049240911e+00 2.88696e-11 5.66700e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -6.515892544396999e+00 -6.515892544370991e+00 2.60085e-11 2.06416e-10 2 3.242013233043280e-01 3.242013233334814e-01 2.91534e-11 1.62762e-10 3 5.991105706362543e+00 5.991105706408025e+00 4.54818e-11 1.44283e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.016715309907023e+00 -4.016715310462113e+00 5.55090e-10 8.90083e-10 2 -4.498268017985325e-01 -4.498268018082793e-01 9.74681e-12 4.57469e-10 3 4.368036067307947e+00 4.368036067392237e+00 8.42899e-11 5.07955e-09 * ----------------------------------------------------------------------------------------------------- 30 Co 1 2.795369215010163e-01 2.795369213621867e-01 1.38830e-10 7.72029e-10 2 7.775108355516900e-01 7.775108355844612e-01 3.27712e-11 8.02602e-11 3 1.802485572204788e+00 1.802485572213404e+00 8.61577e-12 3.95330e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 -1.411486679486513e+00 -1.411486679467917e+00 1.85953e-11 3.08733e-10 2 -5.429957048708599e-01 -5.429957048334090e-01 3.74509e-11 3.97995e-10 3 -1.094676716858693e+00 -1.094676716950747e+00 9.20539e-11 8.16238e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 7.120664928559777e-01 7.120664925225408e-01 3.33437e-10 8.00498e-10 2 -4.289256674977152e-01 -4.289256672313493e-01 2.66366e-10 9.49878e-10 3 -1.341984091950212e+00 -1.341984091841739e+00 1.08472e-10 8.62718e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 1.13924e-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 = 3.52000045776 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -9.718950042421342e-01 -9.718950042527388e-01 1.06046e-11 3.40647e-09 2 8.744464604195890e-02 8.744464603157961e-02 1.03793e-11 1.07522e-09 3 -1.015751743622020e+00 -1.015751743581908e+00 4.01117e-11 8.11883e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.238358946018873e+00 -1.238358945752333e+00 2.66540e-10 2.52425e-09 2 2.199179771579701e+00 2.199179771661669e+00 8.19687e-11 2.34569e-09 3 -8.532653596128772e-01 -8.532653598631925e-01 2.50315e-10 8.84227e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 1.555041157843059e+00 1.555041157632163e+00 2.10895e-10 1.53502e-10 2 -5.620018674290912e-01 -5.620018675085536e-01 7.94624e-11 7.53226e-09 * 3 2.997519616228222e+00 2.997519616390842e+00 1.62620e-10 5.66712e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.285548412200866e+00 -2.285548412112115e+00 8.87508e-11 1.82834e-10 2 -3.786486467982976e-01 -3.786486469285880e-01 1.30290e-10 4.21845e-09 3 -1.736800226153999e+00 -1.736800226107570e+00 4.64295e-11 3.00741e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.857872922436036e-01 6.857872920345500e-01 2.09054e-10 1.57072e-10 2 -7.813791143746318e-01 -7.813791144054747e-01 3.08429e-11 5.57237e-10 3 -3.994813617458371e-01 -3.994813615508635e-01 1.94974e-10 6.03114e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.780044435648799e-01 -8.780044435093469e-01 5.55330e-11 5.83258e-10 2 6.380886295487013e-01 6.380886297538033e-01 2.05102e-10 7.32290e-10 3 1.052646244410821e+00 1.052646244255269e+00 1.55552e-10 1.02795e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.757860353277480e+00 1.757860353203402e+00 7.40783e-11 1.50645e-09 2 2.154188772579518e-01 2.154188772796823e-01 2.17306e-11 6.26185e-10 3 -1.411666868142231e+00 -1.411666868135600e+00 6.63136e-12 4.92082e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.374086465861248e+00 -1.374086466216245e+00 3.54997e-10 1.27880e-09 2 -8.071832444217385e-01 -8.071832445071389e-01 8.54004e-11 2.77504e-10 3 4.918105808644052e-01 4.918105807616810e-01 1.02724e-10 2.41347e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 3.189163324664868e-01 3.189163325174830e-01 5.09963e-11 7.11623e-09 * 2 -1.362520785364459e+00 -1.362520785394728e+00 3.02693e-11 5.60197e-10 3 9.208137224443929e-01 9.208137224717206e-01 2.73277e-11 2.01283e-09 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.233212526039906e+00 1.233212526180164e+00 1.40258e-10 2.48761e-10 2 2.174324737819832e-01 2.174324737314532e-01 5.05300e-11 3.39990e-10 3 7.241853009628300e-01 7.241853009201178e-01 4.27122e-11 4.14962e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 9.443455170556553e-01 9.443455180917313e-01 1.03608e-09 5.84097e-09 * 2 2.638307129439830e+00 2.638307129962521e+00 5.22691e-10 1.49115e-08 * 3 -2.628592809498175e+00 -2.628592809532718e+00 3.45426e-11 1.00966e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 9.285130339111585e-01 9.285130339649766e-01 5.38182e-11 1.09659e-09 2 -1.095185493005284e+00 -1.095185492840584e+00 1.64699e-10 3.87837e-10 3 1.030072077384764e+00 1.030072077320180e+00 6.45846e-11 6.37228e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -8.441405362813583e-01 -8.441405361788706e-01 1.02488e-10 3.97958e-09 2 -1.929086181883145e+00 -1.929086182206242e+00 3.23097e-10 1.75607e-09 3 5.936460912753727e-01 5.936460908943835e-01 3.80989e-10 1.47582e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 8.806742707037987e-01 8.806742712537744e-01 5.49976e-10 4.92767e-10 2 3.450081320010581e-01 3.450081320740821e-01 7.30240e-11 2.59062e-10 3 2.499981733122758e-01 2.499981734946500e-01 1.82374e-10 6.10793e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 6.502765778992886e-01 6.502765777679116e-01 1.31377e-10 2.81447e-10 2 1.433317153959996e+00 1.433317153957834e+00 2.16205e-12 4.95331e-10 3 4.080176310826265e-01 4.080176312650829e-01 1.82456e-10 6.49323e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.958368483911924e-01 -8.958368484669073e-01 7.57149e-11 3.28348e-09 2 -6.752357435547445e-01 -6.752357434558905e-01 9.88539e-11 1.05718e-09 3 1.049777481765176e+00 1.049777482113180e+00 3.48004e-10 2.08376e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.014424372845365e-01 6.014424371006711e-01 1.83865e-10 1.68895e-09 2 -6.314649365982293e-01 -6.314649365963060e-01 1.92335e-12 2.73367e-10 3 -1.198537282379143e+00 -1.198537282443693e+00 6.45499e-11 3.81282e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 3.551835281639245e+00 3.551835281502597e+00 1.36648e-10 5.77162e-09 * 2 -2.002672985104993e+00 -2.002672985654970e+00 5.49977e-10 4.30773e-10 3 1.239507055400501e-01 1.239507055334420e-01 6.60808e-12 1.25808e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.022357522922742e-01 2.022357524163605e-01 1.24086e-10 5.50697e-10 2 -2.557218498242696e-01 -2.557218498459295e-01 2.16599e-11 7.82788e-10 3 2.932902700902859e-01 2.932902700903263e-01 4.04121e-14 2.86934e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 1.020133771273520e-01 1.020133771370281e-01 9.67609e-12 2.11226e-09 2 4.533661706092735e-01 4.533661705802784e-01 2.89951e-11 2.08438e-09 3 1.617152495269766e+00 1.617152495391469e+00 1.21703e-10 1.70493e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.410865673856455e+00 -2.410865673782396e+00 7.40590e-11 2.43469e-09 2 6.099554540123052e-02 6.099554525738353e-02 1.43847e-10 4.42923e-10 3 1.602114869211991e+00 1.602114869175171e+00 3.68199e-11 4.85883e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.526027161595932e-01 3.526027162887129e-01 1.29120e-10 9.27506e-10 2 -5.877564573969061e-01 -5.877564569712752e-01 4.25631e-10 6.32004e-10 3 -1.735139607072583e+00 -1.735139607344566e+00 2.71982e-10 2.60023e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.430819756659289e-01 -7.430819757599185e-01 9.39896e-11 1.40417e-09 2 7.828689607398422e-01 7.828689607514338e-01 1.15915e-11 4.69831e-09 3 -6.414316780043756e-01 -6.414316779421317e-01 6.22439e-11 1.62074e-09 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.695159136798549e+00 -1.695159136725616e+00 7.29337e-11 1.41947e-09 2 -9.879370289826725e-01 -9.879370290509347e-01 6.82622e-11 4.55980e-09 3 3.658555159383122e-01 3.658555166285217e-01 6.90210e-10 1.21896e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -2.648690435642838e+00 -2.648690435558932e+00 8.39062e-11 7.50424e-10 2 2.418599786309882e+00 2.418599786190242e+00 1.19640e-10 4.65599e-10 3 -1.602424343521078e+00 -1.602424343399890e+00 1.21188e-10 1.51492e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 1.938149050352570e-01 1.938149048578084e-01 1.77449e-10 1.21706e-08 * 2 9.028223339097030e-01 9.028223339333923e-01 2.36893e-11 1.38100e-09 3 -2.158387257587388e+00 -2.158387257675527e+00 8.81393e-11 8.55661e-09 * ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.993946271347504e+00 1.993946270789237e+00 5.58266e-10 1.76725e-08 * 2 -1.924236253793143e+00 -1.924236253874526e+00 8.13829e-11 1.72083e-09 3 2.162916532158536e+00 2.162916532107837e+00 5.06994e-11 4.36101e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.812010876344562e+00 -1.812010876346670e+00 2.10765e-12 1.39020e-09 2 9.431391591535282e-01 9.431391592721654e-01 1.18637e-10 1.97489e-10 3 8.185519489584336e-01 8.185519489387120e-01 1.97217e-11 4.77388e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 9.618625545780490e-01 9.618625546541003e-01 7.60513e-11 1.04492e-09 2 -1.695727247550780e+00 -1.695727247440952e+00 1.09828e-10 1.00778e-09 3 -2.696732400478733e+00 -2.696732400533419e+00 5.46860e-11 5.05175e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.634455912956628e-02 -1.634455924688951e-02 1.17323e-10 2.81300e-10 2 -7.649146215200977e-01 -7.649146216552792e-01 1.35182e-10 9.88028e-10 3 -9.665324742120953e-01 -9.665324744369520e-01 2.24857e-10 8.67088e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.744727089969130e+00 1.744727089958377e+00 1.07530e-11 9.71482e-10 2 1.586704554187595e+00 1.586704554242864e+00 5.52693e-11 1.81296e-09 3 6.670286698466725e-01 6.670286700120196e-01 1.65347e-10 7.58081e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -8.450841328749249e-01 -8.450841329639114e-01 8.89865e-11 7.23847e-10 2 1.518979133680249e+00 1.518979133867641e+00 1.87393e-10 1.42709e-09 3 1.875395485285601e+00 1.875395485148269e+00 1.37333e-10 4.44701e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 7.17812e-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 Co Ni | a0 = 3.53643375612 | (Configuration in file "config-AlCoNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -3.692221766678060e-01 -3.692221767698923e-01 1.02086e-10 1.94931e-08 * 2 -8.029894979549026e-01 -8.029894979409234e-01 1.39792e-11 4.62375e-10 3 -1.268634963470055e-02 -1.268634950334521e-02 1.31355e-10 1.40452e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 1.033871851624029e+00 1.033871851641772e+00 1.77425e-11 1.09092e-08 * 2 1.758818263700492e+00 1.758818263857937e+00 1.57445e-10 1.46080e-09 3 -6.292683978182440e-01 -6.292683978136174e-01 4.62652e-12 8.04268e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 -1.626621192741120e+00 -1.626621192828329e+00 8.72082e-11 1.36750e-09 2 -2.462358911547192e+00 -2.462358911977955e+00 4.30763e-10 1.10792e-09 3 -3.696332017190547e+00 -3.696332017015326e+00 1.75220e-10 6.83742e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -5.636638795394783e+00 -5.636638795449577e+00 5.47944e-11 4.87740e-09 2 1.539220671494675e+00 1.539220671579347e+00 8.46720e-11 3.40532e-09 3 -4.389523852504416e+00 -4.389523852495215e+00 9.20064e-12 1.82200e-09 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.708038306175436e+00 -1.708038306056950e+00 1.18485e-10 1.32335e-09 2 -1.127502617308307e+01 -1.127502617333463e+01 2.51561e-10 4.50550e-10 3 -1.234158917420375e+01 -1.234158917443788e+01 2.34133e-10 1.36848e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.741022922498242e+01 1.741022922493002e+01 5.23990e-11 2.87140e-09 2 -1.256000982083471e+01 -1.256000982082228e+01 1.24327e-11 2.29791e-10 3 -4.037755244655520e+00 -4.037755244581863e+00 7.36575e-11 7.50493e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 6.962132988782597e-01 6.962132988998957e-01 2.16360e-11 4.92463e-10 2 -2.178032310505954e+00 -2.178032310515712e+00 9.75797e-12 2.30710e-09 3 8.117919854045087e-02 8.117919859329298e-02 5.28421e-11 2.33127e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -2.502275316066271e+00 -2.502275316026152e+00 4.01190e-11 2.40667e-10 2 2.233679634885450e+00 2.233679635045480e+00 1.60030e-10 2.24588e-09 3 2.083822965467034e+01 2.083822965454665e+01 1.23688e-10 1.99067e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -3.022739415846351e+00 -3.022739415798228e+00 4.81224e-11 6.72482e-10 2 -3.224385438291502e+00 -3.224385438316832e+00 2.53300e-11 5.34578e-10 3 -3.164653307529867e+00 -3.164653307648764e+00 1.18897e-10 5.03363e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.921014907138974e+01 -2.921014907146663e+01 7.68914e-11 4.54810e-09 2 1.303429769049533e+00 1.303429769008695e+00 4.08378e-11 1.48190e-09 3 -2.466186752253263e+01 -2.466186752226335e+01 2.69285e-10 5.26104e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.454558223077418e+01 2.454558223035079e+01 4.23395e-10 2.71129e-10 2 -2.860688437975558e+01 -2.860688437976016e+01 4.57945e-12 1.14591e-09 3 -2.717895923168163e+00 -2.717895922904017e+00 2.64146e-10 1.46687e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 -4.721266678374639e+01 -4.721266678276962e+01 9.76769e-10 1.27314e-09 2 4.509885245190886e+01 4.509885245198904e+01 8.01776e-11 2.44300e-09 3 -3.184269622524245e+01 -3.184269622542933e+01 1.86873e-10 1.44034e-09 ----------------------------------------------------------------------------------------------------- 13 Co 1 -1.683703047035348e+01 -1.683703047024499e+01 1.08493e-10 2.31562e-09 2 2.009612720298545e+01 2.009612720304886e+01 6.34124e-11 1.50717e-09 3 -7.158810500551514e+00 -7.158810500758918e+00 2.07404e-10 2.23499e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 2.955587375650159e-01 2.955587376131028e-01 4.80869e-11 7.83690e-10 2 6.317044303803644e-02 6.317044309131932e-02 5.32829e-11 5.74805e-10 3 -1.240560404235763e-01 -1.240560407483739e-01 3.24798e-10 1.08402e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.502572429418992e+00 1.502572429380969e+00 3.80231e-11 7.79250e-10 2 1.895023769789667e-01 1.895023768977621e-01 8.12046e-11 5.51940e-10 3 2.928016123239768e-01 2.928016122248467e-01 9.91301e-11 6.81553e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.230141499265530e+01 3.230141499300382e+01 3.48514e-10 4.99787e-09 2 2.680568712835385e+00 2.680568712738063e+00 9.73217e-11 1.93805e-09 3 2.337377409406503e+01 2.337377409403754e+01 2.74873e-11 4.32966e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -5.575616235264420e-01 -5.575616234360828e-01 9.03592e-11 9.58426e-10 2 -9.215827683269593e-01 -9.215827682808264e-01 4.61329e-11 2.47887e-10 3 9.613377627142704e-01 9.613377627631516e-01 4.88812e-11 1.21842e-08 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 5.157957845377460e+00 5.157957845444262e+00 6.68017e-11 3.11456e-09 2 3.970329163299941e+00 3.970329163439083e+00 1.39142e-10 1.06054e-09 3 4.807803029959303e+00 4.807803030296806e+00 3.37502e-10 7.08067e-10 ----------------------------------------------------------------------------------------------------- 19 Co 1 1.670362903579626e+01 1.670362903588666e+01 9.04024e-11 2.09359e-09 2 -1.987191348515884e+01 -1.987191348533021e+01 1.71372e-10 1.66954e-09 3 6.083392633298212e-01 6.083392638281201e-01 4.98299e-10 2.50556e-09 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.768804352420969e+01 -1.768804352416056e+01 4.91376e-11 3.09058e-10 2 1.820846881317286e+01 1.820846881315802e+01 1.48397e-11 2.29566e-10 3 -1.304191793123637e+00 -1.304191793416106e+00 2.92469e-10 1.08840e-09 ----------------------------------------------------------------------------------------------------- 21 Co 1 2.688522010263806e+00 2.688522010271060e+00 7.25420e-12 6.12122e-10 2 4.647582834645106e-01 4.647582834548107e-01 9.69985e-12 6.90127e-10 3 2.862500203222049e+00 2.862500203234439e+00 1.23901e-11 3.68348e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.500166783681164e-01 4.500166783191958e-01 4.89205e-11 9.75531e-10 2 9.544451457153086e-01 9.544451452435366e-01 4.71772e-10 1.14609e-09 3 2.606509350159239e+00 2.606509350034404e+00 1.24835e-10 1.09067e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 2.923712270355885e+00 2.923712270154478e+00 2.01407e-10 2.72904e-10 2 -3.416827156519981e+00 -3.416827156419249e+00 1.00732e-10 3.04952e-10 3 -1.317552838185448e+00 -1.317552838005208e+00 1.80239e-10 2.73798e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.959556578760375e+00 -3.959556578482714e+00 2.77661e-10 1.01337e-09 2 4.670480042220993e+00 4.670480042241936e+00 2.09424e-11 2.25246e-10 3 -6.085712541203500e-01 -6.085712541226990e-01 2.34901e-12 3.67724e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -4.423352979450259e+00 -4.423352978425683e+00 1.02458e-09 1.48571e-09 2 -1.860474692388754e+01 -1.860474692392615e+01 3.86144e-11 1.13956e-09 3 1.475253224553627e+01 1.475253224585580e+01 3.19528e-10 8.96881e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.761526179419464e+01 2.761526179419440e+01 2.34479e-13 5.95167e-09 * 2 7.349471989035987e-01 7.349471988521468e-01 5.14520e-11 3.38685e-10 3 2.711920423306295e+01 2.711920423289889e+01 1.64054e-10 1.39507e-09 ----------------------------------------------------------------------------------------------------- 27 Co 1 1.850871601833180e+00 1.850871602343700e+00 5.10520e-10 9.36739e-10 2 2.362914175700821e+00 2.362914175495951e+00 2.04870e-10 2.77614e-09 3 4.399222207413749e-01 4.399222208075018e-01 6.61269e-11 1.69797e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.156052862701919e-02 -6.156052864132099e-02 1.43018e-11 1.68134e-10 2 -8.890159253725326e-02 -8.890159245618284e-02 8.10704e-11 1.10419e-09 3 6.550377736781742e-01 6.550377736913905e-01 1.32163e-11 3.51784e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 1.036485907680879e+00 1.036485907357575e+00 3.23303e-10 1.62070e-09 2 -3.070963320679221e+00 -3.070963320694376e+00 1.51550e-11 1.45957e-09 3 -8.251597578241663e-01 -8.251597576112081e-01 2.12958e-10 1.59785e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.642862262420822e-01 8.642862261038533e-01 1.38229e-10 3.95289e-09 2 2.892824441784287e+00 2.892824441672734e+00 1.11553e-10 1.57322e-10 3 -9.700340464810496e-01 -9.700340466102902e-01 1.29241e-10 4.51687e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 7.461709056753285e+00 7.461709057358811e+00 6.05526e-10 1.28844e-09 2 -8.416547246880290e+00 -8.416547247023418e+00 1.43128e-10 1.25005e-09 3 -1.293576342453033e+00 -1.293576342563700e+00 1.10666e-10 1.31845e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 -9.722438429808655e+00 -9.722438429834996e+00 2.63416e-11 2.76801e-10 2 6.278632234823835e+00 6.278632234867780e+00 4.39453e-11 8.38528e-10 3 1.697049945639822e+00 1.697049945756683e+00 1.16861e-10 2.12496e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 1.03541e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.03541e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.03541e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.