!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AlCo__MO_678952612413_000 Supported species : Al Co 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. MIXED STRUCTURE -- Species = Al Co | a0 = 3.50927550478 | (Configuration in file "config-AlCo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -1.083794397675708e+02 -1.083794397679956e+02 4.24862e-10 6.79877e-09 2 2.352887149091006e+00 2.352887149393350e+00 3.02344e-10 9.47019e-10 3 -1.118664672456761e+02 -1.118664672451184e+02 5.57776e-10 2.83074e-08 * ----------------------------------------------------------------------------------------------------- 2 Co 1 6.748333830704095e+00 6.748333830782951e+00 7.88560e-11 4.58144e-10 2 -1.005122506684876e+01 -1.005122506699562e+01 1.46866e-10 3.13001e-10 3 -1.107601457615349e+01 -1.107601457620959e+01 5.60920e-11 6.12630e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.082821022156968e+02 1.082821022155683e+02 1.28551e-10 5.36640e-09 2 -3.874458032252291e+00 -3.874458032226796e+00 2.54956e-11 1.01168e-10 3 1.132265750875573e+02 1.132265750881591e+02 6.01801e-10 3.53927e-09 ----------------------------------------------------------------------------------------------------- 4 Co 1 -3.732071001114235e+00 -3.732071000933634e+00 1.80602e-10 3.18258e-10 2 -3.152087859722515e+00 -3.152087859751429e+00 2.89138e-11 7.97067e-10 3 8.468195264608518e+00 8.468195264470944e+00 1.37574e-10 3.43315e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -5.891567656091536e-02 -5.891567649888386e-02 6.20315e-11 8.43001e-10 2 2.560306779406317e-01 2.560306782278354e-01 2.87204e-10 1.11049e-09 3 -1.896564014299596e+00 -1.896564014221802e+00 7.77938e-11 8.52163e-10 ----------------------------------------------------------------------------------------------------- 6 Co 1 -1.326606763510113e-01 -1.326606760985535e-01 2.52458e-10 8.89082e-10 2 -6.743727728073175e-02 -6.743727767367652e-02 3.92945e-10 2.47752e-10 3 9.650732803539623e-02 9.650732804078800e-02 5.39177e-12 7.18654e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 7.107115259830052e-01 7.107115263393863e-01 3.56381e-10 4.98240e-10 2 -9.892421670994074e-02 -9.892421650580401e-02 2.04137e-10 3.88278e-10 3 1.445787240464543e+00 1.445787240482899e+00 1.83560e-11 4.00618e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -3.081991127309012e+00 -3.081991127280597e+00 2.84155e-11 3.68559e-11 2 -4.521803748352267e+00 -4.521803748435940e+00 8.36735e-11 3.43695e-09 3 1.626499022499382e+00 1.626499022198163e+00 3.01219e-10 1.07383e-09 ----------------------------------------------------------------------------------------------------- 9 Co 1 -3.791813703210449e+00 -3.791813703408959e+00 1.98510e-10 5.24707e-09 2 5.945798395456261e+00 5.945798395635590e+00 1.79329e-10 7.83128e-10 3 -5.325546534835910e+00 -5.325546535199720e+00 3.63810e-10 1.10265e-09 ----------------------------------------------------------------------------------------------------- 10 Al 1 2.207626544355337e+00 2.207626544276635e+00 7.87024e-11 4.17015e-10 2 5.125669371442972e-01 5.125669370347636e-01 1.09534e-10 3.17764e-10 3 -1.950561579485481e+00 -1.950561579507393e+00 2.19118e-11 2.83396e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.095730239302921e+00 1.095730239243725e+00 5.91962e-11 3.61076e-10 2 8.976924440015427e+00 8.976924439931985e+00 8.34426e-11 8.86377e-10 3 1.269042067976945e+01 1.269042067955445e+01 2.14994e-10 1.25307e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 -2.695864059788433e+00 -2.695864059886910e+00 9.84768e-11 6.96234e-10 2 8.306630634200333e+00 8.306630634649787e+00 4.49454e-10 3.25695e-10 3 -8.404452420079815e+00 -8.404452420024661e+00 5.51541e-11 7.62451e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 4.634131958390228e-01 4.634131961328504e-01 2.93828e-10 3.08850e-10 2 1.465121236524509e+00 1.465121236396281e+00 1.28229e-10 1.11550e-09 3 -3.361844625732878e+00 -3.361844625709006e+00 2.38720e-11 4.55894e-09 ----------------------------------------------------------------------------------------------------- 14 Al 1 -5.876050449410207e-01 -5.876050447935374e-01 1.47483e-10 1.11249e-09 2 -2.774892278814737e-01 -2.774892278450236e-01 3.64501e-11 2.74487e-09 3 6.603247418083824e-01 6.603247418150719e-01 6.68954e-12 5.20044e-09 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.414866211732252e+01 1.414866211729410e+01 2.84270e-11 1.88924e-10 2 -9.503311540303002e+00 -9.503311540340144e+00 3.71418e-11 1.54603e-10 3 -2.252925800571250e+00 -2.252925800498578e+00 7.26716e-11 5.11921e-10 ----------------------------------------------------------------------------------------------------- 16 Co 1 -2.744958430826319e+01 -2.744958430877917e+01 5.15982e-10 4.39659e-09 2 1.408771801456383e+01 1.408771801445145e+01 1.12378e-10 5.91839e-10 3 -2.516863833714282e+01 -2.516863833722866e+01 8.58407e-11 2.53800e-09 ----------------------------------------------------------------------------------------------------- 17 Al 1 -4.828700470752653e-02 -4.828700473053377e-02 2.30072e-11 5.31392e-10 2 1.249482376726462e-01 1.249482376778052e-01 5.15905e-12 2.37018e-09 3 1.194387358770350e-01 1.194387357590850e-01 1.17950e-10 2.25918e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.445568174209163e+01 -1.445568174194222e+01 1.49416e-10 6.25667e-10 2 1.456779351664786e+00 1.456779351769047e+00 1.04261e-10 2.90353e-09 3 -1.658008079298344e+01 -1.658008079387518e+01 8.91738e-10 2.04683e-09 ----------------------------------------------------------------------------------------------------- 19 Co 1 -1.536916995618295e+01 -1.536916995610853e+01 7.44222e-11 7.96788e-10 2 -2.133611013574275e+01 -2.133611013586172e+01 1.18970e-10 2.84009e-09 3 5.013933965473838e+00 5.013933965411463e+00 6.23759e-11 5.31648e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 4.101136769789265e-01 4.101136769445459e-01 3.43806e-11 7.92068e-10 2 -6.864421551771270e-03 -6.864421626599865e-03 7.48286e-11 6.68768e-10 3 -7.412581566020852e-01 -7.412581565618370e-01 4.02481e-11 5.98256e-10 ----------------------------------------------------------------------------------------------------- 21 Co 1 4.261178550666409e+00 4.261178550572278e+00 9.41318e-11 1.47216e-09 2 -1.782257424748203e+00 -1.782257424727639e+00 2.05642e-11 5.13892e-10 3 -3.402142807614720e+00 -3.402142807549311e+00 6.54086e-11 3.61152e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -1.713830064006528e+01 -1.713830064007323e+01 7.95097e-12 3.01139e-10 2 -6.090574740569415e+01 -6.090574740544010e+01 2.54055e-10 1.22978e-09 3 -8.708145528565066e+01 -8.708145528583650e+01 1.85835e-10 3.15107e-09 ----------------------------------------------------------------------------------------------------- 23 Co 1 -9.156241489420528e-01 -9.156241492284735e-01 2.86421e-10 9.13814e-10 2 9.785853936529990e-01 9.785853935649302e-01 8.80688e-11 8.05541e-10 3 -7.529661486729717e-01 -7.529661486964786e-01 2.35069e-11 2.57304e-08 * ----------------------------------------------------------------------------------------------------- 24 Al 1 2.535172554661284e+01 2.535172554647875e+01 1.34094e-10 1.66433e-09 2 2.268234365125669e+01 2.268234365137289e+01 1.16206e-10 1.74431e-10 3 1.380383752396566e+01 1.380383752425505e+01 2.89390e-10 1.01951e-08 * ----------------------------------------------------------------------------------------------------- 25 Co 1 -7.241693035724620e-01 -7.241693035933441e-01 2.08821e-11 1.39245e-09 2 -9.451877059352064e+00 -9.451877059463898e+00 1.11834e-10 3.06862e-09 3 8.600079130252182e+00 8.600079130322621e+00 7.04397e-11 8.54666e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.607316704644101e+00 2.607316704553599e+00 9.05014e-11 4.51951e-10 2 6.908671276223327e-01 6.908671272222163e-01 4.00116e-10 2.32695e-09 3 1.510350646378581e-01 1.510350645403964e-01 9.74617e-11 2.09501e-10 ----------------------------------------------------------------------------------------------------- 27 Co 1 -5.593310918738592e-01 -5.593310917356735e-01 1.38186e-10 2.66713e-10 2 1.517733004480704e+00 1.517733004215224e+00 2.65481e-10 7.41361e-10 3 -6.527647150490343e-01 -6.527647149321080e-01 1.16926e-10 2.68174e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -4.458773630382692e-01 -4.458773630332607e-01 5.00855e-12 3.12318e-09 2 -2.467899464298020e-01 -2.467899464150407e-01 1.47613e-11 2.82590e-10 3 9.209905805984345e-01 9.209905806134846e-01 1.50501e-11 3.08934e-09 ----------------------------------------------------------------------------------------------------- 29 Co 1 -4.209252325408564e+00 -4.209252325220816e+00 1.87748e-10 9.67626e-11 2 -8.516092838253879e+00 -8.516092838515329e+00 2.61450e-10 2.06852e-09 3 6.304774569525299e+00 6.304774569666248e+00 1.40949e-10 6.82634e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.838464548355813e+01 1.838464548372578e+01 1.67645e-10 1.26249e-09 2 3.153291627994710e+00 3.153291628016259e+00 2.15494e-11 9.77885e-09 * 3 2.028068874262390e+01 2.028068874320451e+01 5.80613e-10 4.29508e-09 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.883201963614208e+01 1.883201963609291e+01 4.91696e-11 4.60277e-08 * 2 6.084310854433416e+01 6.084310854419493e+01 1.39224e-10 8.81400e-10 3 8.653071731358493e+01 8.653071731403752e+01 4.52587e-10 3.44883e-09 ----------------------------------------------------------------------------------------------------- 32 Co 1 2.720596731853161e-01 2.720596730779042e-01 1.07412e-10 3.50318e-10 2 4.411417775082854e-01 4.411417773550318e-01 1.53254e-10 2.09429e-09 3 5.738780492681963e-01 5.738780486327008e-01 6.35496e-10 1.59412e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.09009e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.09009e-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 1.09009e-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.