!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 Supported species : Mn O 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 = Mn | a0 = 1.9565467769280076 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 -1.565903208249484e+02 -1.565903208249178e+02 3.06386e-11 1.40071e-09 2 -2.744076582165485e+02 -2.744076582163444e+02 2.04068e-10 1.52681e-09 3 -3.119696552283978e+02 -3.119696552272115e+02 1.18627e-09 1.26371e-08 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -6.133968544424272e+01 -6.133968544492917e+01 6.86448e-10 1.70653e-09 2 -4.877044853257590e+01 -4.877044853274050e+01 1.64597e-10 1.23307e-09 3 -2.860243573458120e+02 -2.860243573461734e+02 3.61410e-10 6.78483e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -9.362447699896290e+00 -9.362447700402965e+00 5.06676e-10 1.86340e-09 2 -2.781730273913587e+02 -2.781730273913013e+02 5.73550e-11 4.52959e-08 * 3 -9.089833079701874e+01 -9.089833079683478e+01 1.83960e-10 1.73945e-09 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -2.619195707473892e+02 -2.619195707482264e+02 8.37133e-10 3.10678e-09 2 1.176728294529623e+02 1.176728294530308e+02 6.84679e-11 8.99051e-09 3 4.981823115578369e+01 4.981823115575884e+01 2.48477e-11 1.10596e-08 ----------------------------------------------------------------------------------------------------- 5 Mn 1 7.118190831614380e+01 7.118190831624413e+01 1.00329e-10 1.79186e-09 2 -2.627366037636061e+02 -2.627366037640501e+02 4.44061e-10 8.34812e-08 * 3 -1.747869828393982e+02 -1.747869828391692e+02 2.28965e-10 3.26878e-09 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.897714000846923e+02 1.897714000841403e+02 5.51978e-10 9.68129e-10 2 -5.410205149402569e+01 -5.410205149352773e+01 4.97955e-10 1.66426e-09 3 -2.070507283598349e+02 -2.070507283601995e+02 3.64594e-10 5.91484e-10 ----------------------------------------------------------------------------------------------------- 7 Mn 1 1.352533174432886e+02 1.352533174431369e+02 1.51630e-10 7.93591e-10 2 -3.744222846563037e+02 -3.744222846564160e+02 1.12323e-10 2.93932e-09 3 -2.110308245950725e+02 -2.110308245953354e+02 2.62958e-10 2.19060e-09 ----------------------------------------------------------------------------------------------------- 8 Mn 1 2.835556966762577e+01 2.835556966752292e+01 1.02844e-10 4.47972e-09 2 -2.073731968627094e+02 -2.073731968622708e+02 4.38661e-10 8.87297e-10 3 -5.317062679656882e+01 -5.317062679606229e+01 5.06525e-10 7.46354e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.900692677469371e+02 -1.900692677464529e+02 4.84164e-10 6.87379e-10 2 6.596728555616647e+01 6.596728555716993e+01 1.00346e-09 5.03263e-10 3 -2.329959871290471e+02 -2.329959871290616e+02 1.44951e-11 1.64147e-09 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.324838042622607e+02 -1.324838042624442e+02 1.83462e-10 2.94315e-09 2 2.729458578227242e+02 2.729458578229343e+02 2.10036e-10 2.26299e-09 3 -2.772387009447876e+02 -2.772387009453728e+02 5.85203e-10 3.86791e-09 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -1.788100121774756e+02 -1.788100121773350e+02 1.40545e-10 3.32932e-10 2 2.867184529162409e+01 2.867184529190837e+01 2.84277e-10 5.34544e-09 3 -5.856145714110890e+01 -5.856145714039769e+01 7.11218e-10 4.61866e-09 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -2.224032766767752e+02 -2.224032766768997e+02 1.24430e-10 6.27779e-10 2 2.524650024163580e+02 2.524650024160141e+02 3.43903e-10 2.30116e-09 3 -1.206384944064251e+02 -1.206384944065926e+02 1.67532e-10 6.12147e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 8.969422664546541e+01 8.969422664547345e+01 8.04334e-12 1.90100e-09 2 1.343510461457372e+01 1.343510461434405e+01 2.29671e-10 3.06187e-09 3 -4.151584143363245e+02 -4.151584143361029e+02 2.21632e-10 8.65043e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 1.694796724744459e+02 1.694796724742006e+02 2.45365e-10 7.64999e-10 2 1.654785599777679e+02 1.654785599776518e+02 1.16046e-10 2.77734e-09 3 -1.531247343706218e+02 -1.531247343705571e+02 6.47447e-11 1.56766e-09 ----------------------------------------------------------------------------------------------------- 15 Mn 1 4.219489509632349e+02 4.219489509633747e+02 1.39778e-10 1.63587e-08 2 9.084840795580050e+01 9.084840795591242e+01 1.11925e-10 1.01389e-08 3 -8.841525070185760e+01 -8.841525070121561e+01 6.41990e-10 6.10767e-09 ----------------------------------------------------------------------------------------------------- 16 Mn 1 5.859018370730969e+01 5.859018370788169e+01 5.72001e-10 1.56131e-09 2 3.645129833671069e+02 3.645129833660793e+02 1.02756e-09 4.70482e-09 3 6.095882751657068e+01 6.095882751640207e+01 1.68605e-10 7.51955e-09 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -2.750304194002967e+02 -2.750304194010517e+02 7.54994e-10 1.90698e-09 2 -1.944136697659710e+02 -1.944136697662597e+02 2.88651e-10 5.54317e-09 3 8.812573586232230e+01 8.812573586238257e+01 6.02682e-11 4.72028e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -7.481127095762450e+01 -7.481127095741415e+01 2.10349e-10 8.09406e-09 2 -1.592887415343902e+01 -1.592887415320462e+01 2.34396e-10 9.24532e-10 3 7.891352898685648e+01 7.891352898700455e+01 1.48077e-10 9.93855e-09 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -6.487588023016438e+01 -6.487588022946436e+01 7.00027e-10 4.04451e-09 2 -2.444515804788016e+02 -2.444515804789050e+02 1.03427e-10 2.93281e-09 3 2.163021732667915e+02 2.163021732664990e+02 2.92545e-10 8.91828e-09 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -1.978842659903983e+02 -1.978842659907673e+02 3.69027e-10 7.70825e-10 2 -3.342263647339864e+01 -3.342263647381603e+01 4.17387e-10 3.02654e-09 3 1.867663978741370e+02 1.867663978737110e+02 4.25985e-10 1.33218e-09 ----------------------------------------------------------------------------------------------------- 21 Mn 1 7.294536223310625e+01 7.294536223275567e+01 3.50582e-10 3.03734e-09 2 -2.556004188192023e+02 -2.556004188190762e+02 1.26050e-10 7.63276e-08 * 3 1.012361497323746e+02 1.012361497325903e+02 2.15707e-10 3.42183e-09 ----------------------------------------------------------------------------------------------------- 22 Mn 1 3.693186234163098e+02 3.693186234162349e+02 7.49196e-11 8.21274e-10 2 7.467254272356831e+01 7.467254272401185e+01 4.43535e-10 3.02670e-09 3 2.164550515441572e+02 2.164550515434189e+02 7.38368e-10 8.48834e-09 ----------------------------------------------------------------------------------------------------- 23 Mn 1 1.545223474972474e+02 1.545223474985472e+02 1.29984e-09 1.59804e-09 2 -1.206115433432890e+02 -1.206115433431629e+02 1.26107e-10 9.72378e-10 3 1.718233708696613e+02 1.718233708692283e+02 4.32976e-10 3.53098e-08 * ----------------------------------------------------------------------------------------------------- 24 Mn 1 4.991002428549472e+01 4.991002428595337e+01 4.58648e-10 6.30008e-09 2 -5.234495708276940e+01 -5.234495708291067e+01 1.41277e-10 1.79754e-09 3 2.561956092238948e+02 2.561956092248079e+02 9.13076e-10 2.12282e-09 ----------------------------------------------------------------------------------------------------- 25 Mn 1 -2.323536456371208e+02 -2.323536456374336e+02 3.12752e-10 5.95574e-09 2 -5.672800029456635e+00 -5.672800030125364e+00 6.68729e-10 1.23933e-09 3 8.288024994519890e+01 8.288024994515364e+01 4.52616e-11 4.66193e-09 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -9.621967109480862e+01 -9.621967109427777e+01 5.30846e-10 5.83245e-09 2 3.926002383299952e+02 3.926002383297850e+02 2.10264e-10 2.73656e-09 3 -1.625793155935322e+02 -1.625793155927688e+02 7.63436e-10 2.20105e-08 * ----------------------------------------------------------------------------------------------------- 27 Mn 1 3.508856281397016e+01 3.508856281307137e+01 8.98794e-10 4.86475e-09 2 -2.640444313775597e+02 -2.640444313767088e+02 8.50946e-10 3.43726e-09 3 3.291541604912989e+02 3.291541604918156e+02 5.16707e-10 6.22390e-09 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -4.241874891118848e+02 -4.241874891119530e+02 6.82689e-11 2.89538e-09 2 3.470946709110390e+02 3.470946709108376e+02 2.01396e-10 2.23315e-09 3 1.904284100494957e+02 1.904284100489614e+02 5.34300e-10 1.82982e-09 ----------------------------------------------------------------------------------------------------- 29 Mn 1 1.003607272695648e+01 1.003607272691256e+01 4.39133e-11 5.22562e-09 2 4.194047208199397e+01 4.194047208268308e+01 6.89106e-10 6.85709e-09 3 1.445386357710462e+02 1.445386357712360e+02 1.89772e-10 6.67939e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 2.432911219433552e+02 2.432911219432796e+02 7.55733e-11 1.37723e-09 2 2.510820837509848e+02 2.510820837515761e+02 5.91285e-10 7.70939e-10 3 1.974612049903625e+01 1.974612049925387e+01 2.17618e-10 2.13446e-09 ----------------------------------------------------------------------------------------------------- 31 Mn 1 2.807477554484013e+02 2.807477554481084e+02 2.92971e-10 4.31049e-09 2 -6.023228786427019e+00 -6.023228786369025e+00 5.79945e-11 3.64287e-09 3 2.621586085057712e+02 2.621586085055601e+02 2.11116e-10 4.35841e-09 ----------------------------------------------------------------------------------------------------- 32 Mn 1 1.982059283351756e+02 1.982059283349581e+02 2.17511e-10 1.05636e-08 2 2.131115269747768e+02 2.131115269752831e+02 5.06304e-10 2.08919e-09 3 3.881425992914112e+02 3.881425992902259e+02 1.18530e-09 2.20109e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.17883e-10 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 = O | a0 = 3.559758186340332 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.116583884974645e+01 -1.116583884968902e+01 5.74296e-11 1.26827e-10 2 -1.186937525100506e+01 -1.186937525099533e+01 9.73088e-12 3.92120e-10 3 -1.096398898151122e+01 -1.096398898150950e+01 1.71241e-12 7.78879e-11 ----------------------------------------------------------------------------------------------------- 2 O 1 -7.279255510318601e+00 -7.279255510350064e+00 3.14628e-11 1.00684e-10 2 -9.289708959049863e+00 -9.289708959049628e+00 2.34479e-13 2.48388e-11 3 -2.053543678234803e+01 -2.053543678232442e+01 2.36078e-11 3.10667e-10 ----------------------------------------------------------------------------------------------------- 3 O 1 -5.717544548877020e+00 -5.717544548853811e+00 2.32090e-11 1.67304e-10 2 -2.028461881921898e+01 -2.028461881923442e+01 1.54365e-11 2.37367e-10 3 -3.535802345247402e+00 -3.535802345241606e+00 5.79581e-12 4.23506e-11 ----------------------------------------------------------------------------------------------------- 4 O 1 -1.911808291617626e+01 -1.911808291617131e+01 4.94893e-12 1.93303e-10 2 -3.893046275381853e+00 -3.893046275387942e+00 6.08935e-12 1.70628e-10 3 -2.530660867857507e+00 -2.530660867864419e+00 6.91225e-12 6.64468e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 4.124229944504155e+00 4.124229944534824e+00 3.06697e-11 1.72334e-10 2 -1.687417779610038e+01 -1.687417779610891e+01 8.53717e-12 8.20997e-11 3 -1.580385979955147e+01 -1.580385979955460e+01 3.12461e-12 1.29667e-10 ----------------------------------------------------------------------------------------------------- 6 O 1 1.557023447902849e+01 1.557023447902975e+01 1.26299e-12 3.42396e-10 2 -3.264242767553623e+00 -3.264242767586953e+00 3.33307e-11 3.14768e-10 3 -1.749902160567719e+01 -1.749902160566216e+01 1.50280e-11 1.11832e-10 ----------------------------------------------------------------------------------------------------- 7 O 1 1.645900207668574e+01 1.645900207667979e+01 5.94369e-12 2.00394e-10 2 -1.557380663490451e+01 -1.557380663490477e+01 2.55795e-13 6.42643e-10 3 -4.111887802154865e+00 -4.111887802178075e+00 2.32108e-11 1.35611e-10 ----------------------------------------------------------------------------------------------------- 8 O 1 4.475861685878796e+00 4.475861685893757e+00 1.49614e-11 8.63185e-11 2 -4.634088308356002e+00 -4.634088308328889e+00 2.71134e-11 1.96507e-10 3 -4.839341557936230e+00 -4.839341557929899e+00 6.33094e-12 1.23761e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 -1.954176865995944e+01 -1.954176865998226e+01 2.28226e-11 1.30349e-10 2 6.263667283660478e-01 6.263667284089655e-01 4.29177e-11 1.60093e-10 3 -1.987758827286776e+01 -1.987758827287751e+01 9.74509e-12 1.88823e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 2.173646984843121e-01 2.173646984467350e-01 3.75771e-11 1.02849e-10 2 2.867334754573521e+01 2.867334754575481e+01 1.96003e-11 3.67567e-10 3 -2.696037455378247e+01 -2.696037455374801e+01 3.44578e-11 1.55637e-10 ----------------------------------------------------------------------------------------------------- 11 O 1 -4.593109205107782e+00 -4.593109205120938e+00 1.31557e-11 4.48077e-11 2 -6.792431105970241e+00 -6.792431105915460e+00 5.47811e-11 3.82172e-10 3 9.514832405139019e+00 9.514832405126297e+00 1.27223e-11 3.09536e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 -2.112026009024041e+01 -2.112026009032471e+01 8.42988e-11 2.10861e-10 2 1.736708955951095e+01 1.736708955942750e+01 8.34532e-11 1.77863e-10 3 -4.001263371209751e-01 -4.001263371067306e-01 1.42445e-11 2.79964e-10 ----------------------------------------------------------------------------------------------------- 13 O 1 1.099925587243341e+01 1.099925587241998e+01 1.34381e-11 3.08340e-10 2 9.203852900200410e+00 9.203852900197743e+00 2.66631e-12 4.74634e-10 3 -1.881090432439859e+01 -1.881090432441407e+01 1.54863e-11 1.51285e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 9.963857400210758e+00 9.963857400218565e+00 7.80709e-12 5.03112e-10 2 9.907796657593376e+00 9.907796657643610e+00 5.02336e-11 8.86580e-11 3 -9.917772879976301e+00 -9.917772879951560e+00 2.47411e-11 2.56239e-10 ----------------------------------------------------------------------------------------------------- 15 O 1 2.067407102925317e+01 2.067407102922700e+01 2.61657e-11 1.58213e-10 2 7.589190073752898e+00 7.589190073785709e+00 3.28111e-11 1.22787e-10 3 -9.644448940369532e+00 -9.644448940420702e+00 5.11697e-11 8.64933e-10 ----------------------------------------------------------------------------------------------------- 16 O 1 6.763302344854488e+00 6.763302344731282e+00 1.23205e-10 1.37211e-10 2 1.906268363932842e+01 1.906268363940163e+01 7.32072e-11 1.82247e-10 3 -3.893873321798941e+00 -3.893873321800526e+00 1.58540e-12 2.50889e-10 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.357428960119964e+01 -1.357428960118401e+01 1.56319e-11 2.15085e-10 2 -1.390215419180268e+01 -1.390215419182832e+01 2.56382e-11 1.73998e-10 3 3.645964046538282e+00 3.645964046591217e+00 5.29350e-11 1.68956e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -7.706135430510317e+00 -7.706135430463881e+00 4.64357e-11 4.38602e-10 2 -3.689931066066925e+00 -3.689931066071310e+00 4.38494e-12 1.75012e-10 3 5.364010322838277e+00 5.364010322871922e+00 3.36460e-11 2.23142e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -5.104979288686163e+00 -5.104979288665983e+00 2.01803e-11 4.57153e-10 2 -1.494478244554662e+01 -1.494478244555654e+01 9.91918e-12 2.20892e-10 3 1.469186174895219e+01 1.469186174897109e+01 1.89040e-11 3.75866e-10 ----------------------------------------------------------------------------------------------------- 20 O 1 -1.570864622558810e+01 -1.570864622554493e+01 4.31708e-11 8.94662e-11 2 -9.431598161981448e+00 -9.431598162000046e+00 1.85985e-11 3.02567e-08 * 3 1.747429486443774e+01 1.747429486444303e+01 5.28644e-12 2.91418e-10 ----------------------------------------------------------------------------------------------------- 21 O 1 3.787283516880889e+00 3.787283516973510e+00 9.26215e-11 8.04179e-11 2 -2.128094397867057e+01 -2.128094397870182e+01 3.12426e-11 4.04189e-10 3 3.896691225705995e+00 3.896691225693375e+00 1.26197e-11 2.16539e-10 ----------------------------------------------------------------------------------------------------- 22 O 1 2.075566123476882e+01 2.075566123480049e+01 3.16689e-11 1.76364e-10 2 -8.346213050193633e+00 -8.346213050136765e+00 5.68683e-11 4.08775e-11 3 3.989745031967098e+00 3.989745031992503e+00 2.54041e-11 2.74922e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 1.475101447611666e+01 1.475101447613824e+01 2.15881e-11 4.66938e-10 2 -1.297404159623179e+01 -1.297404159624124e+01 9.45199e-12 1.94365e-10 3 1.423593478702195e+01 1.423593478701649e+01 5.45164e-12 1.28587e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 3.352816398894214e+00 3.352816398897189e+00 2.97451e-12 1.46644e-10 2 -2.670122373675467e+00 -2.670122373637349e+00 3.81175e-11 8.13998e-11 3 2.104192248647372e+01 2.104192248645688e+01 1.68328e-11 1.68292e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.313012293276579e+01 -3.313012293269806e+01 6.77218e-11 5.14063e-10 2 4.573496203253226e+00 4.573496203216933e+00 3.62936e-11 3.09642e-10 3 -1.177021183396380e+01 -1.177021183394923e+01 1.45679e-11 3.08880e-10 ----------------------------------------------------------------------------------------------------- 26 O 1 -5.148158284010799e+00 -5.148158284098766e+00 8.79670e-11 4.49847e-09 * 2 1.891012605982337e+01 1.891012605987142e+01 4.80576e-11 1.00712e-10 3 4.344245377395484e+00 4.344245377405117e+00 9.63318e-12 4.58769e-10 ----------------------------------------------------------------------------------------------------- 27 O 1 1.309999521901082e+01 1.309999521890411e+01 1.06706e-10 3.27210e-10 2 6.096402981290889e+00 6.096402981352620e+00 6.17311e-11 2.47042e-10 3 2.938150507769007e+01 2.938150507766117e+01 2.89013e-11 1.18341e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 -1.087567812520110e+01 -1.087567812515202e+01 4.90861e-11 6.01128e-10 2 1.425021021437141e+01 1.425021021430101e+01 7.04006e-11 1.55088e-10 3 1.194861497725159e+01 1.194861497724268e+01 8.91021e-12 9.00187e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 -1.007693225444737e+00 -1.007693225292920e+00 1.51817e-10 1.75793e-09 * 2 7.828327268220326e+00 7.828327268280941e+00 6.06155e-11 5.26521e-11 3 5.249473251591512e+00 5.249473251589079e+00 2.43361e-12 3.61216e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 1.573095192916034e+01 1.573095192918886e+01 2.85212e-11 1.74690e-10 2 1.557993561476765e+01 1.557993561472830e+01 3.93552e-11 1.03425e-10 3 2.562884500468233e+00 2.562884500528541e+00 6.03078e-11 1.55584e-10 ----------------------------------------------------------------------------------------------------- 31 O 1 1.740759175264940e+01 1.740759175264951e+01 1.03029e-13 3.97669e-10 2 4.587444427594639e+00 4.587444427558767e+00 3.58726e-11 3.80822e-10 3 1.825774405794260e+01 1.825774405799963e+01 5.70388e-11 2.24013e-10 ----------------------------------------------------------------------------------------------------- 32 O 1 2.659068835018148e+00 2.659068835028586e+00 1.04379e-11 1.37385e-10 2 1.545901290790083e+01 1.545901290790610e+01 5.26867e-12 1.07894e-10 3 1.549557604514852e+01 1.549557604514233e+01 6.19060e-12 2.08237e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 10, direction = 1: |F_model - F_numer| error = ----------------------- = 1.72876e-10 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 = Mn O | a0 = 3.142447707297662 | (Configuration in file "config-MnO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 4.767736580287567e+00 4.767736580298929e+00 1.13625e-11 1.16362e-10 2 8.805944061665560e+00 8.805944061672538e+00 6.97753e-12 5.18980e-11 3 1.646771596439513e+01 1.646771596438428e+01 1.08535e-11 6.78213e-11 ----------------------------------------------------------------------------------------------------- 2 O 1 -4.495703341310008e+00 -4.495703341308042e+00 1.96554e-12 1.38977e-10 2 2.502053408137270e+00 2.502053408135560e+00 1.71019e-12 1.77563e-10 3 8.971059723229530e+00 8.971059723228803e+00 7.26530e-13 7.14291e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 1.138498895866380e+01 1.138498895867788e+01 1.40776e-11 1.05198e-10 2 -3.227669212018757e+01 -3.227669212019892e+01 1.13545e-11 9.14255e-11 3 -4.186615691338507e+01 -4.186615691337863e+01 6.43752e-12 6.06022e-11 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -2.768879905038257e+01 -2.768879905040805e+01 2.54765e-11 5.49001e-11 2 8.449523356334151e+00 8.449523356325308e+00 8.84270e-12 1.35087e-10 3 -2.285624176513627e+01 -2.285624176513907e+01 2.79954e-12 4.51372e-11 ----------------------------------------------------------------------------------------------------- 5 O 1 -6.299898779505460e+00 -6.299898779500190e+00 5.26956e-12 4.57243e-11 2 8.374387507767693e+00 8.374387507772175e+00 4.48175e-12 6.81997e-11 3 4.868767478903122e+00 4.868767478924272e+00 2.11502e-11 8.92753e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.978881918598136e+01 1.978881918595828e+01 2.30749e-11 7.17861e-11 2 -9.296865057502774e+00 -9.296865057499403e+00 3.37153e-12 2.51763e-11 3 -2.988045671372845e+00 -2.988045671367517e+00 5.32774e-12 9.60654e-12 ----------------------------------------------------------------------------------------------------- 7 O 1 -1.185536304476019e+01 -1.185536304476059e+01 3.94351e-13 1.95310e-11 2 5.405463710097142e+00 5.405463710101500e+00 4.35829e-12 1.37973e-10 3 7.120564460635971e+00 7.120564460646816e+00 1.08447e-11 3.09217e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 4.201695962437847e+01 4.201695962439974e+01 2.12665e-11 1.66246e-10 2 1.238869753847873e+01 1.238869753847005e+01 8.68106e-12 1.44144e-10 3 -5.309989641867110e+00 -5.309989641873307e+00 6.19682e-12 2.61595e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.269329368494506e+01 -1.269329368492410e+01 2.09628e-11 2.12440e-10 2 -1.041978940297100e+01 -1.041978940298036e+01 9.36318e-12 6.04530e-11 3 -2.659469493598635e+01 -2.659469493600255e+01 1.61933e-11 9.78062e-11 ----------------------------------------------------------------------------------------------------- 10 Mn 1 2.169322977501171e+01 2.169322977499528e+01 1.64349e-11 2.67519e-11 2 2.418448089683845e+01 2.418448089682999e+01 8.46612e-12 9.90212e-11 3 -1.122959503551948e+01 -1.122959503553862e+01 1.91367e-11 1.34563e-10 ----------------------------------------------------------------------------------------------------- 11 O 1 -7.197491040908793e+00 -7.197491040918215e+00 9.42180e-12 1.64932e-10 2 3.520127266978978e+00 3.520127266973454e+00 5.52447e-12 1.75977e-10 3 5.533379909821371e+00 5.533379909821777e+00 4.05898e-13 2.21609e-10 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.526230792829203e+01 -1.526230792827134e+01 2.06839e-11 4.71605e-11 2 1.777504102584714e+01 1.777504102584913e+01 1.98597e-12 2.34031e-10 3 5.465979190586675e+00 5.465979190589707e+00 3.03135e-12 3.76446e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 2.486730361871406e+01 2.486730361870588e+01 8.18190e-12 4.81464e-11 2 7.108440897944670e+00 7.108440897943773e+00 8.97060e-13 2.47507e-10 3 -9.591500712373591e+00 -9.591500712415547e+00 4.19558e-11 1.27647e-10 ----------------------------------------------------------------------------------------------------- 14 O 1 -8.662114623074961e+00 -8.662114623072620e+00 2.34124e-12 1.58634e-10 2 -6.526119378990301e+00 -6.526119378989803e+00 4.98268e-13 1.26688e-10 3 -7.503671118083162e+00 -7.503671118084132e+00 9.69891e-13 5.51159e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 -1.282499597244044e+01 -1.282499597242536e+01 1.50813e-11 1.24215e-10 2 -9.208093002721654e+00 -9.208093002764008e+00 4.23537e-11 6.52136e-11 3 -2.813587573492793e+01 -2.813587573491793e+01 9.99378e-12 3.33493e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 -2.774197793343896e+01 -2.774197793346879e+01 2.98357e-11 4.28123e-10 2 -3.857997152570682e+00 -3.857997152579291e+00 8.60867e-12 5.38991e-11 3 -1.347167530769729e+00 -1.347167530756469e+00 1.32601e-11 3.02864e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -3.920279228441976e+01 -3.920279228441815e+01 1.60583e-12 1.65964e-09 * 2 -2.304255748550804e+01 -2.304255748550452e+01 3.52074e-12 5.66125e-11 3 1.320895847334918e+01 1.320895847333754e+01 1.16493e-11 2.33230e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 8.160935593940790e-01 8.160935593960035e-01 1.92446e-12 3.78426e-11 2 3.554752777107397e+01 3.554752777110234e+01 2.83720e-11 8.90168e-11 3 1.612559291373533e+01 1.612559291376736e+01 3.20348e-11 1.55460e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -8.304415471745656e+00 -8.304415471762933e+00 1.72768e-11 1.08164e-10 2 -1.305673257352279e+01 -1.305673257352997e+01 7.18359e-12 6.50466e-11 3 4.170860863650667e+01 4.170860863651173e+01 5.05196e-12 1.52589e-10 ----------------------------------------------------------------------------------------------------- 20 O 1 1.337749077975292e+01 1.337749077974080e+01 1.21165e-11 9.28200e-11 2 -1.216825159345520e+01 -1.216825159344991e+01 5.29177e-12 1.55344e-10 3 -1.235009384107185e+01 -1.235009384107608e+01 4.22951e-12 1.31156e-10 ----------------------------------------------------------------------------------------------------- 21 Mn 1 4.881769290295195e+01 4.881769290295135e+01 5.96856e-13 1.25020e-10 2 -2.496901660555642e+01 -2.496901660555683e+01 4.12115e-13 5.11875e-11 3 2.959621572016221e-01 2.959621571748405e-01 2.67815e-11 2.44791e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.413869045211963e+01 -1.413869045210926e+01 1.03721e-11 9.35270e-11 2 -2.644904175763460e+01 -2.644904175766328e+01 2.86846e-11 4.92122e-11 3 -4.759517201794796e+00 -4.759517201766532e+00 2.82636e-11 1.71357e-10 ----------------------------------------------------------------------------------------------------- 23 O 1 -1.596213999402546e+01 -1.596213999403484e+01 9.37561e-12 7.02869e-11 2 2.188747136031684e+00 2.188747135998161e+00 3.35234e-11 3.16520e-10 3 -4.085291875536324e+00 -4.085291875516212e+00 2.01119e-11 1.30206e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 3.748196578416338e+01 3.748196578418148e+01 1.81046e-11 5.80656e-11 2 1.778559341891218e+01 1.778559341888343e+01 2.87521e-11 1.23123e-10 3 2.206803328149773e+01 2.206803328149539e+01 2.33413e-12 1.10528e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 8.128026516253421e+00 8.128026516248260e+00 5.16032e-12 2.28374e-10 2 -1.281030376529083e+00 -1.281030376520206e+00 8.87690e-12 2.05371e-11 3 -8.747009316052727e+00 -8.747009316054495e+00 1.76748e-12 1.89377e-09 * ----------------------------------------------------------------------------------------------------- 26 Mn 1 1.865720024605959e+01 1.865720024604892e+01 1.06724e-11 6.06200e-11 2 1.008233713881180e+01 1.008233713879563e+01 1.61631e-11 8.12683e-11 3 -3.663658380118855e+00 -3.663658380127641e+00 8.78631e-12 6.49427e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 -1.152974332491030e+00 -1.152974332503051e+00 1.20211e-11 1.73017e-10 2 -3.503966820479824e+00 -3.503966820512769e+00 3.29448e-11 3.75984e-11 3 -7.963473787099137e+00 -7.963473787063307e+00 3.58300e-11 1.26290e-10 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -1.380475039626738e+01 -1.380475039619824e+01 6.91323e-11 9.50529e-11 2 5.553690502628117e+00 5.553690502618635e+00 9.48219e-12 1.68468e-10 3 1.624221154171207e+01 1.624221154170500e+01 7.07345e-12 7.21592e-11 ----------------------------------------------------------------------------------------------------- 29 O 1 -3.488100778754926e+01 -3.488100778754276e+01 6.50147e-12 2.33285e-10 2 -9.217648345829504e+00 -9.217648345836150e+00 6.64535e-12 1.74058e-10 3 5.387884204693428e+00 5.387884204672910e+00 2.05178e-11 1.88447e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 -4.098459847168820e+00 -4.098459847183806e+00 1.49862e-11 1.24943e-10 2 9.185582558207811e+00 9.185582558297547e+00 8.97362e-11 9.58931e-11 3 8.053046911403023e+00 8.053046911383563e+00 1.94600e-11 8.00444e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 -1.096806421448099e+01 -1.096806421455680e+01 7.58078e-11 4.72919e-11 2 3.716772354746570e+00 3.716772354697535e+00 4.90346e-11 4.49512e-11 3 1.781438568244029e+01 1.781438568245460e+01 1.43139e-11 1.07203e-10 ----------------------------------------------------------------------------------------------------- 32 Mn 1 2.543773264771417e+01 2.543773264772043e+01 6.25988e-12 1.56273e-10 2 2.699391122957540e+00 2.699391122944346e+00 1.31943e-11 5.53317e-11 3 9.659832930984074e+00 9.659832930988388e+00 4.31477e-12 1.39249e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 9.04897e-11 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.72876e-10 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 1.72876e-10 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.