!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 Supported species : Au Rh 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 = Au | a0 = 4.079999923706055 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.174268467826491e+00 1.174268468079408e+00 2.52916e-10 1.31500e-09 2 -3.908729752130061e-01 -3.908729750270153e-01 1.85991e-10 1.66746e-09 3 -3.126470539067576e-01 -3.126470539136681e-01 6.91058e-12 6.33105e-10 ----------------------------------------------------------------------------------------------------- 2 Au 1 -8.362396530969615e-01 -8.362396533503818e-01 2.53420e-10 6.94329e-10 2 6.758614311546255e-01 6.758614312132182e-01 5.85927e-11 2.27857e-10 3 1.188479461959352e+00 1.188479461860048e+00 9.93048e-11 1.33846e-09 ----------------------------------------------------------------------------------------------------- 3 Au 1 1.793224964635160e-02 1.793224987967881e-02 2.33327e-10 4.03408e-10 2 4.262502917332963e-01 4.262502918682137e-01 1.34917e-10 2.36977e-09 3 -9.353200406708326e-01 -9.353200407569832e-01 8.61505e-11 4.25411e-10 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.222574854020850e+00 1.222574853965624e+00 5.52256e-11 1.05036e-09 2 1.279283676914609e+00 1.279283676643343e+00 2.71266e-10 1.78256e-09 3 1.353854805898766e+00 1.353854805905754e+00 6.98841e-12 4.28342e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 5.989571505777825e-01 5.989571503307034e-01 2.47079e-10 1.52943e-09 2 4.856659147877941e-01 4.856659147093199e-01 7.84743e-11 1.20839e-09 3 1.077603620801530e+00 1.077603620975226e+00 1.73697e-10 6.44519e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.243648661681065e+00 -1.243648661538985e+00 1.42080e-10 5.71836e-09 2 2.420831507636239e-01 2.420831511274989e-01 3.63875e-10 2.17027e-09 3 1.097734129324246e+00 1.097734129324837e+00 5.90861e-13 4.50922e-09 ----------------------------------------------------------------------------------------------------- 7 Au 1 -1.737805183989598e-01 -1.737805179319242e-01 4.67036e-10 5.81992e-11 2 -3.598685548366138e+00 -3.598685548381104e+00 1.49663e-11 2.04464e-09 3 -4.622322097137697e+00 -4.622322097117078e+00 2.06191e-11 2.36934e-09 ----------------------------------------------------------------------------------------------------- 8 Au 1 -2.296191578193311e+00 -2.296191578741511e+00 5.48200e-10 2.40029e-09 2 -2.686206762356591e+00 -2.686206762257842e+00 9.87490e-11 4.06789e-10 3 -2.581640482711862e+00 -2.581640482842012e+00 1.30151e-10 2.44394e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 1.103325995528221e+00 1.103325995589113e+00 6.08922e-11 1.11456e-09 2 -9.173872834762724e-01 -9.173872829753218e-01 5.00951e-10 2.22438e-09 3 4.775442879690315e-01 4.775442875834968e-01 3.85535e-10 4.21693e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -2.439578785293374e-01 -2.439578784627339e-01 6.66035e-11 5.87664e-10 2 -9.994045170238309e-01 -9.994045174252217e-01 4.01391e-10 2.03934e-09 3 1.067603313901943e+00 1.067603314341607e+00 4.39665e-10 2.57738e-09 ----------------------------------------------------------------------------------------------------- 11 Au 1 2.273083361569665e+00 2.273083361364956e+00 2.04709e-10 1.46260e-08 * 2 -6.881883298308499e-01 -6.881883299242243e-01 9.33744e-11 1.60928e-09 3 -4.835205716758546e+00 -4.835205716615023e+00 1.43523e-10 4.31782e-09 ----------------------------------------------------------------------------------------------------- 12 Au 1 1.186562353476234e+00 1.186562353631203e+00 1.54968e-10 2.68458e-09 2 -3.492717572577571e-01 -3.492717570229827e-01 2.34774e-10 7.30817e-10 3 7.028142094391718e-01 7.028142093870062e-01 5.21656e-11 8.51174e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 -1.851233255096379e+00 -1.851233255132925e+00 3.65465e-11 5.06220e-10 2 -9.218032456272299e-01 -9.218032456240003e-01 3.22964e-12 6.41390e-09 3 -2.825022528014272e+00 -2.825022527808765e+00 2.05507e-10 8.35580e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -9.661252329050214e-01 -9.661252327575400e-01 1.47481e-10 1.04171e-09 2 -8.013010549826369e-01 -8.013010547197510e-01 2.62886e-10 4.33658e-09 3 9.334272333474647e-01 9.334272334012336e-01 5.37689e-11 1.71734e-09 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.990490547737148e+00 2.990490547784336e+00 4.71880e-11 2.21182e-09 2 1.057841566614943e+00 1.057841566459877e+00 1.55066e-10 2.43874e-09 3 1.693156503185067e+00 1.693156503092215e+00 9.28528e-11 1.09713e-09 ----------------------------------------------------------------------------------------------------- 16 Au 1 4.803281718930263e-01 4.803281720053325e-01 1.12306e-10 1.40301e-09 2 1.155823527437579e+00 1.155823527433187e+00 4.39249e-12 2.29377e-09 3 8.769791111131393e-01 8.769791110711790e-01 4.19603e-11 4.70205e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 7.881075704604452e-01 7.881075705006123e-01 4.01671e-11 2.39071e-09 2 9.293432865020735e-01 9.293432867545005e-01 2.52427e-10 1.20525e-10 3 3.964784889236643e-02 3.964784896437053e-02 7.20041e-11 8.78312e-10 ----------------------------------------------------------------------------------------------------- 18 Au 1 -7.173442158156176e-02 -7.173442145515808e-02 1.26404e-10 2.71181e-09 2 1.318082485066462e+00 1.318082485278048e+00 2.11586e-10 2.08980e-09 3 3.838049111712919e-01 3.838049111650949e-01 6.19699e-12 1.44398e-09 ----------------------------------------------------------------------------------------------------- 19 Au 1 5.279419937719815e-02 5.279419905815889e-02 3.19039e-10 3.12615e-09 2 7.989697254899168e-01 7.989697253463857e-01 1.43531e-10 4.85729e-09 3 -4.724011662805783e-01 -4.724011660935704e-01 1.87008e-10 2.06285e-09 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.388398827544710e+00 1.388398827580379e+00 3.56686e-11 3.01996e-09 2 -7.316308055609910e-02 -7.316308048757057e-02 6.85285e-11 3.67830e-09 3 -1.285890231635913e+00 -1.285890231731233e+00 9.53200e-11 1.09113e-09 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.335480665573791e+00 -1.335480665994511e+00 4.20720e-10 2.18065e-10 2 1.712929118417595e-01 1.712929118048148e-01 3.69448e-11 9.65809e-10 3 9.036316471359923e-01 9.036316475736660e-01 4.37674e-10 4.28668e-09 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.219991140108905e+00 1.219991140266652e+00 1.57746e-10 1.58832e-09 2 4.285573608526187e+00 4.285573608220676e+00 3.05511e-10 1.70925e-10 3 5.077559411610791e+00 5.077559411535163e+00 7.56275e-11 5.50878e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.112446292735388e+00 -1.112446292890377e+00 1.54989e-10 3.05812e-09 2 8.636432746745799e-01 8.636432746684358e-01 6.14409e-12 1.19030e-09 3 -1.011196080399845e+00 -1.011196080673831e+00 2.73987e-10 3.47979e-09 ----------------------------------------------------------------------------------------------------- 24 Au 1 8.370517743045475e-02 8.370517759595364e-02 1.65499e-10 2.97834e-09 2 -4.818118425345849e-02 -4.818118435747692e-02 1.04018e-10 1.31635e-09 3 -1.289935530296089e+00 -1.289935530269176e+00 2.69134e-11 3.22404e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 -3.982012269923435e+00 -3.982012269828861e+00 9.45737e-11 1.22384e-09 2 -2.000425093572002e-01 -2.000425089343054e-01 4.22895e-10 6.97542e-10 3 3.483042531041220e+00 3.483042531435428e+00 3.94208e-10 1.52760e-08 * ----------------------------------------------------------------------------------------------------- 26 Au 1 -1.673797795815579e-02 -1.673797801432837e-02 5.61726e-11 1.31361e-09 2 3.875668225800168e-02 3.875668224078582e-02 1.72159e-11 3.25945e-09 3 -9.366263641343496e-02 -9.366263662725736e-02 2.13822e-10 1.96436e-09 ----------------------------------------------------------------------------------------------------- 27 Au 1 2.796169462498135e+00 2.796169462740984e+00 2.42849e-10 2.60023e-09 2 -2.886876526801781e+00 -2.886876526659638e+00 1.42143e-10 3.26500e-09 3 -2.130979459445247e-01 -2.130979459312793e-01 1.32454e-11 2.32468e-09 ----------------------------------------------------------------------------------------------------- 28 Au 1 -1.489302433140369e+00 -1.489302433279382e+00 1.39013e-10 2.39025e-09 2 1.563868126669838e+00 1.563868126445416e+00 2.24422e-10 7.88232e-10 3 -8.593988392369600e-01 -8.593988392252991e-01 1.16609e-11 5.70952e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 2.003017651661022e-01 2.003017654608719e-01 2.94770e-10 6.23422e-10 2 1.513262270964246e+00 1.513262270836111e+00 1.28136e-10 7.44666e-10 3 2.671218568043617e+00 2.671218567989623e+00 5.39933e-11 2.71464e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -1.288998445254182e+00 -1.288998445171348e+00 8.28344e-11 2.01523e-09 2 -9.959274705282246e-01 -9.959274706361770e-01 1.07952e-10 1.05405e-09 3 -1.066532561202057e-01 -1.066532559208005e-01 1.99405e-10 2.10570e-09 ----------------------------------------------------------------------------------------------------- 31 Au 1 -9.874411802493654e-01 -9.874411803660721e-01 1.16707e-10 1.34366e-09 2 -1.779943311618227e-01 -1.779943313243664e-01 1.62544e-10 1.50897e-09 3 -7.748530230937016e-01 -7.748530230134496e-01 8.02520e-11 4.52537e-09 ----------------------------------------------------------------------------------------------------- 32 Au 1 3.183391694555621e-01 3.183391696369990e-01 1.81437e-10 1.66866e-09 2 -1.070295354606637e+00 -1.070295354610018e+00 3.38130e-12 1.66340e-09 3 -8.088549662137686e-01 -8.088549657182413e-01 4.95527e-10 3.35033e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 1.30116e-08 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 = Rh | a0 = 3.799999237060547 | (Configuration in file "config-Rh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rh 1 2.611310294699287e-01 2.611310296760861e-01 2.06157e-10 2.14447e-10 2 1.251310731201524e+00 1.251310731202105e+00 5.80869e-13 9.39930e-10 3 2.164389940589717e-01 2.164389945594783e-01 5.00507e-10 8.01436e-10 ----------------------------------------------------------------------------------------------------- 2 Rh 1 -1.417588017137681e+00 -1.417588016947354e+00 1.90326e-10 2.34488e-09 2 -9.731835498708616e-01 -9.731835501748735e-01 3.04012e-10 1.60526e-09 3 -1.862373955917900e+00 -1.862373955550120e+00 3.67780e-10 5.96860e-10 ----------------------------------------------------------------------------------------------------- 3 Rh 1 -9.881435739180824e-02 -9.881435745781690e-02 6.60087e-11 4.27631e-10 2 7.899176790399186e-01 7.899176792088064e-01 1.68888e-10 2.86507e-10 3 1.883605930517373e+00 1.883605930268483e+00 2.48890e-10 3.36113e-09 ----------------------------------------------------------------------------------------------------- 4 Rh 1 2.039941201414606e-01 2.039941200429588e-01 9.85018e-11 1.54088e-09 2 -1.280761096763128e+00 -1.280761096897859e+00 1.34731e-10 2.10480e-09 3 5.164713222197478e-01 5.164713221886214e-01 3.11264e-11 5.30996e-10 ----------------------------------------------------------------------------------------------------- 5 Rh 1 -2.307005016189842e+00 -2.307005016860495e+00 6.70653e-10 5.60869e-09 2 -8.271080273603488e-01 -8.271080275620443e-01 2.01695e-10 1.65281e-09 3 -2.456966511434592e+00 -2.456966512296769e+00 8.62177e-10 2.65617e-09 ----------------------------------------------------------------------------------------------------- 6 Rh 1 1.083993576141275e+00 1.083993575911297e+00 2.29978e-10 3.98371e-09 2 4.446925636351317e+00 4.446925636341736e+00 9.58078e-12 1.24334e-09 3 -4.743037973576448e+00 -4.743037973405515e+00 1.70933e-10 2.03410e-09 ----------------------------------------------------------------------------------------------------- 7 Rh 1 1.145259216652293e+00 1.145259216588797e+00 6.34959e-11 6.19773e-10 2 -5.627106593889596e+00 -5.627106595286032e+00 1.39644e-09 3.93646e-09 3 5.278504136291615e+00 5.278504136366245e+00 7.46301e-11 3.42075e-09 ----------------------------------------------------------------------------------------------------- 8 Rh 1 1.978276725584076e-01 1.978276713734459e-01 1.18496e-09 1.30427e-09 2 2.726825192585809e+00 2.726825192979395e+00 3.93586e-10 8.36419e-09 3 2.969581019813185e+00 2.969581019520350e+00 2.92834e-10 3.72236e-09 ----------------------------------------------------------------------------------------------------- 9 Rh 1 1.897624967674559e+00 1.897624967509574e+00 1.64985e-10 1.03272e-09 2 2.309859863111159e-01 2.309859862624044e-01 4.87115e-11 1.13639e-09 3 1.668120231586482e+00 1.668120232167332e+00 5.80849e-10 1.67050e-09 ----------------------------------------------------------------------------------------------------- 10 Rh 1 -7.828112681577577e-01 -7.828112681307587e-01 2.69990e-11 2.48568e-09 2 -1.293206358249378e+00 -1.293206358018308e+00 2.31070e-10 4.73015e-10 3 5.919436696865331e-01 5.919436700473196e-01 3.60787e-10 1.36287e-08 * ----------------------------------------------------------------------------------------------------- 11 Rh 1 -1.179598013948703e-01 -1.179598032449977e-01 1.85013e-09 5.43315e-09 2 2.975663653940316e+00 2.975663654517547e+00 5.77232e-10 3.40090e-09 3 -4.402795443826122e-01 -4.402795434630073e-01 9.19605e-10 8.92557e-10 ----------------------------------------------------------------------------------------------------- 12 Rh 1 1.661702380564366e+00 1.661702380145576e+00 4.18790e-10 2.42914e-09 2 -1.970805553164661e+00 -1.970805553503884e+00 3.39223e-10 3.12315e-09 3 -8.892466481249264e-02 -8.892466498207328e-02 1.69581e-10 6.37172e-09 ----------------------------------------------------------------------------------------------------- 13 Rh 1 -1.192359287897142e+00 -1.192359288368982e+00 4.71840e-10 4.45577e-09 2 6.878284782920506e-01 6.878284780967270e-01 1.95324e-10 2.15739e-09 3 6.384295897617513e-01 6.384295898347865e-01 7.30351e-11 1.45213e-09 ----------------------------------------------------------------------------------------------------- 14 Rh 1 -1.206554338964407e+00 -1.206554338813236e+00 1.51171e-10 2.05412e-09 2 -1.356739307206829e+00 -1.356739307673299e+00 4.66469e-10 1.46255e-09 3 1.196497894517317e+00 1.196497894249031e+00 2.68286e-10 4.12727e-10 ----------------------------------------------------------------------------------------------------- 15 Rh 1 -1.255794477990292e+00 -1.255794478084914e+00 9.46221e-11 2.57219e-10 2 5.635193023573042e-01 5.635193032369813e-01 8.79677e-10 4.56287e-09 3 1.557252540619871e+00 1.557252540637585e+00 1.77138e-11 1.30426e-09 ----------------------------------------------------------------------------------------------------- 16 Rh 1 3.654055652441670e+00 3.654055653935190e+00 1.49352e-09 6.20945e-09 2 3.987609635473433e-01 3.987609627929077e-01 7.54436e-10 4.42080e-09 3 -2.353660252878375e+00 -2.353660253002533e+00 1.24158e-10 2.03712e-08 * ----------------------------------------------------------------------------------------------------- 17 Rh 1 1.763270543732548e+00 1.763270543822665e+00 9.01166e-11 9.57151e-10 2 1.789193779174544e+00 1.789193780616664e+00 1.44212e-09 4.21458e-09 3 -3.433834640439737e-01 -3.433834644870024e-01 4.43029e-10 1.32442e-09 ----------------------------------------------------------------------------------------------------- 18 Rh 1 3.860003952869818e+00 3.860003954518479e+00 1.64866e-09 2.52499e-09 2 -4.219500488275935e+00 -4.219500488246394e+00 2.95417e-11 6.64971e-09 3 9.822664938032126e-01 9.822664932101431e-01 5.93069e-10 3.57355e-10 ----------------------------------------------------------------------------------------------------- 19 Rh 1 -1.399344275998723e+00 -1.399344276063320e+00 6.45968e-11 3.56971e-09 2 1.017316197809782e+00 1.017316197793790e+00 1.59923e-11 2.46977e-09 3 -6.441752362401048e-01 -6.441752360784954e-01 1.61609e-10 1.90977e-09 ----------------------------------------------------------------------------------------------------- 20 Rh 1 1.142015009935421e+00 1.142015009966858e+00 3.14366e-11 1.75617e-09 2 -7.304919222849308e-01 -7.304919225759208e-01 2.90990e-10 3.08696e-09 3 -5.435861157808916e-02 -5.435861124147128e-02 3.36618e-10 6.67297e-10 ----------------------------------------------------------------------------------------------------- 21 Rh 1 9.487817963620998e-01 9.487817961740262e-01 1.88074e-10 1.05737e-09 2 3.711927178766997e-01 3.711927180134172e-01 1.36717e-10 5.39497e-09 3 -4.500666394419580e-01 -4.500666394550344e-01 1.30765e-11 4.69993e-09 ----------------------------------------------------------------------------------------------------- 22 Rh 1 -1.513652218604194e+00 -1.513652218751078e+00 1.46884e-10 4.76169e-09 2 1.902529316380608e+00 1.902529316312445e+00 6.81633e-11 2.05802e-09 3 1.526513521828859e+00 1.526513521689301e+00 1.39557e-10 6.37211e-10 ----------------------------------------------------------------------------------------------------- 23 Rh 1 -1.370620316226606e+00 -1.370620316220933e+00 5.67346e-12 2.94004e-09 2 1.190745052350444e+00 1.190745052448669e+00 9.82250e-11 7.47238e-10 3 -1.443455495550618e+00 -1.443455495887334e+00 3.36716e-10 2.52750e-09 ----------------------------------------------------------------------------------------------------- 24 Rh 1 2.305324092704885e-01 2.305324091861793e-01 8.43093e-11 8.35458e-10 2 -3.944503459865752e+00 -3.944503460163863e+00 2.98111e-10 2.58093e-09 3 2.925855974779665e+00 2.925855974634938e+00 1.44727e-10 1.07035e-09 ----------------------------------------------------------------------------------------------------- 25 Rh 1 -1.650197141747572e+00 -1.650197141793354e+00 4.57825e-11 7.98117e-10 2 3.585170936425162e+00 3.585170936864972e+00 4.39810e-10 3.01148e-09 3 -6.473444245555429e-01 -6.473444254321422e-01 8.76599e-10 3.81619e-09 ----------------------------------------------------------------------------------------------------- 26 Rh 1 -5.989652805301745e+00 -5.989652805747575e+00 4.45830e-10 3.62358e-09 2 1.487714075655484e+00 1.487714075155962e+00 4.99522e-10 3.98923e-10 3 -4.046368864954101e+00 -4.046368865385193e+00 4.31092e-10 2.75092e-09 ----------------------------------------------------------------------------------------------------- 27 Rh 1 -7.331765400743262e+00 -7.331765402605100e+00 1.86184e-09 6.75432e-09 2 -7.724163626045472e+00 -7.724163625468368e+00 5.77105e-10 5.66310e-09 3 3.918369025623905e+00 3.918369025331814e+00 2.92091e-10 2.27189e-09 ----------------------------------------------------------------------------------------------------- 28 Rh 1 1.077567658445177e+00 1.077567659198655e+00 7.53479e-10 1.07372e-09 2 -1.215328353248509e+00 -1.215328352676175e+00 5.72334e-10 6.68607e-09 3 -1.205588379337540e+00 -1.205588379367062e+00 2.95219e-11 6.59314e-10 ----------------------------------------------------------------------------------------------------- 29 Rh 1 -1.361105663618291e-01 -1.361105663479212e-01 1.39079e-11 2.65036e-09 2 -2.000258816649574e+00 -2.000258816101331e+00 5.48243e-10 2.28021e-09 3 -7.390986604745147e+00 -7.390986606240725e+00 1.49558e-09 6.35354e-09 ----------------------------------------------------------------------------------------------------- 30 Rh 1 5.761789771602344e+00 5.761789771170828e+00 4.31516e-10 3.76441e-09 2 1.373409926462847e+00 1.373409925875218e+00 5.87629e-10 2.74559e-09 3 -6.044759090043465e+00 -6.044759090230587e+00 1.87122e-10 3.45702e-09 ----------------------------------------------------------------------------------------------------- 31 Rh 1 1.126104346622724e+00 1.126104346680626e+00 5.79019e-11 9.74089e-10 2 -1.929711903807357e+00 -1.929711903930073e+00 1.22716e-10 1.06893e-09 3 5.613467015271124e-01 5.613467014663340e-01 6.07784e-11 1.42894e-09 ----------------------------------------------------------------------------------------------------- 32 Rh 1 1.754575185623152e+00 1.754575185521193e+00 1.01959e-10 1.00722e-09 2 8.303859430920063e+00 8.303859430359642e+00 5.60421e-10 3.36600e-09 3 7.784532666857358e+00 7.784532666107688e+00 7.49671e-10 3.89744e-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 = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 1.56844e-08 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 = Au Rh | a0 = 4.005988381033603 | (Configuration in file "config-AuRh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rh 1 1.182245198533074e+00 1.182245199544077e+00 1.01100e-09 3.72176e-07 * 2 1.126784916345658e+00 1.126784916669192e+00 3.23534e-10 1.44530e-09 3 1.654236779638248e+00 1.654236779886730e+00 2.48482e-10 2.09888e-09 ----------------------------------------------------------------------------------------------------- 2 Au 1 -2.212368248868661e+00 -2.212368248867422e+00 1.23856e-12 5.29818e-09 2 -2.175925508073436e+00 -2.175925508499264e+00 4.25828e-10 2.73891e-09 3 -1.261258127254631e+00 -1.261258127094831e+00 1.59800e-10 5.00640e-09 ----------------------------------------------------------------------------------------------------- 3 Rh 1 -3.835210708598695e+00 -3.835210708212511e+00 3.86184e-10 1.72157e-09 2 4.857723085335680e-01 4.857723084954371e-01 3.81309e-11 2.96401e-09 3 -1.922394586886380e+00 -1.922394586828290e+00 5.80893e-11 1.40641e-09 ----------------------------------------------------------------------------------------------------- 4 Rh 1 1.031975725620337e+00 1.031975725574612e+00 4.57252e-11 3.11856e-10 2 -2.488929188891031e+00 -2.488929189143954e+00 2.52923e-10 3.00891e-09 3 1.340924743505244e+00 1.340924744034880e+00 5.29635e-10 1.15986e-09 ----------------------------------------------------------------------------------------------------- 5 Au 1 6.946299119230429e-01 6.946299127048866e-01 7.81844e-10 2.05853e-09 2 1.467682557081800e-01 1.467682561602124e-01 4.52032e-10 1.23297e-09 3 -2.592750065453908e-02 -2.592750071887159e-02 6.43325e-11 3.61503e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 2.214786581230530e-01 2.214786579766606e-01 1.46392e-10 8.53651e-10 2 -2.464996352684167e+00 -2.464996352146702e+00 5.37465e-10 2.01440e-09 3 -2.192579069925618e+00 -2.192579069571114e+00 3.54504e-10 1.17827e-08 * ----------------------------------------------------------------------------------------------------- 7 Rh 1 -1.253382260126304e+00 -1.253382260337025e+00 2.10721e-10 3.92114e-10 2 -2.749577710034264e+00 -2.749577709714427e+00 3.19837e-10 2.20546e-09 3 -3.547520639575715e+00 -3.547520639693956e+00 1.18241e-10 9.34916e-10 ----------------------------------------------------------------------------------------------------- 8 Au 1 1.589095269027369e+00 1.589095269508980e+00 4.81611e-10 8.65262e-09 2 -1.223530803727820e+00 -1.223530803819936e+00 9.21154e-11 2.31157e-09 3 -1.452975513657361e+00 -1.452975513624015e+00 3.33467e-11 3.39573e-09 ----------------------------------------------------------------------------------------------------- 9 Au 1 1.294594654622228e-01 1.294594653241949e-01 1.38028e-10 1.99121e-09 2 9.183716716921586e-01 9.183716726003597e-01 9.08201e-10 1.78306e-09 3 -1.757165337649899e+00 -1.757165337630414e+00 1.94842e-11 2.17618e-09 ----------------------------------------------------------------------------------------------------- 10 Rh 1 1.103364584636948e-01 1.103364585542494e-01 9.05546e-11 2.84626e-09 2 -1.779575944302385e+00 -1.779575944018562e+00 2.83823e-10 3.76292e-10 3 1.714350821790324e+00 1.714350822618463e+00 8.28139e-10 4.10546e-09 ----------------------------------------------------------------------------------------------------- 11 Rh 1 -2.939970207571831e+00 -2.939970207578453e+00 6.62270e-12 1.68956e-09 2 -1.475220636746955e+00 -1.475220636359808e+00 3.87147e-10 9.17942e-10 3 -5.790630948447101e-01 -5.790630960754087e-01 1.23070e-09 4.25748e-09 ----------------------------------------------------------------------------------------------------- 12 Rh 1 1.531860195468688e+00 1.531860194999079e+00 4.69609e-10 4.28892e-09 2 7.529276689028536e-01 7.529276686259987e-01 2.76855e-10 6.04902e-09 3 9.269073768394680e-01 9.269073768222948e-01 1.71732e-11 2.35569e-09 ----------------------------------------------------------------------------------------------------- 13 Rh 1 5.551879090819160e-01 5.551879093081422e-01 2.26226e-10 1.26446e-09 2 8.855856829051820e-01 8.855856828258811e-01 7.93009e-11 2.28775e-09 3 -2.302408017405641e+00 -2.302408017066870e+00 3.38771e-10 3.94606e-10 ----------------------------------------------------------------------------------------------------- 14 Au 1 -1.131874132985008e+00 -1.131874132904955e+00 8.00529e-11 1.45243e-09 2 -6.609016140647125e-01 -6.609016137533482e-01 3.11364e-10 2.00334e-09 3 4.584929881542366e-01 4.584929882831921e-01 1.28956e-10 8.17791e-10 ----------------------------------------------------------------------------------------------------- 15 Au 1 1.912535538684462e+00 1.912535538744138e+00 5.96752e-11 2.24369e-10 2 2.312314338149104e+00 2.312314337696046e+00 4.53058e-10 3.27235e-09 3 2.719207864449050e+00 2.719207864312723e+00 1.36327e-10 4.37918e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 2.310058995035171e+00 2.310058995147485e+00 1.12313e-10 9.21601e-10 2 4.925759228159164e+00 4.925759228666940e+00 5.07776e-10 8.83351e-10 3 1.478295980303165e+00 1.478295980547103e+00 2.43938e-10 9.79886e-10 ----------------------------------------------------------------------------------------------------- 17 Rh 1 1.716245544744796e+00 1.716245544578887e+00 1.65909e-10 2.59055e-09 2 2.840607396520730e-01 2.840607376447890e-01 2.00728e-09 7.25829e-09 3 -1.574282388442391e+00 -1.574282388496392e+00 5.40010e-11 3.57940e-09 ----------------------------------------------------------------------------------------------------- 18 Au 1 -3.734012194195840e+00 -3.734012194234443e+00 3.86033e-11 2.84508e-09 2 -3.970129412037242e-01 -3.970129407354154e-01 4.68309e-10 4.33266e-09 3 2.606169134453707e+00 2.606169134385677e+00 6.80296e-11 3.12520e-09 ----------------------------------------------------------------------------------------------------- 19 Rh 1 -7.533199285338555e-01 -7.533199286944539e-01 1.60598e-10 8.53550e-10 2 1.059709440911206e+00 1.059709441473676e+00 5.62470e-10 9.40467e-09 * 3 -5.145723366084014e-01 -5.145723372468461e-01 6.38445e-10 3.16460e-09 ----------------------------------------------------------------------------------------------------- 20 Rh 1 1.376423523690915e+00 1.376423523769353e+00 7.84381e-11 3.50314e-10 2 1.042676503519872e+00 1.042676504970831e+00 1.45096e-09 1.92843e-09 3 -3.355459720002614e-02 -3.355459652095585e-02 6.79070e-10 2.86257e-09 ----------------------------------------------------------------------------------------------------- 21 Rh 1 3.449543917245451e+00 3.449543916840720e+00 4.04730e-10 1.15134e-09 2 5.164686148696319e-02 5.164686186044911e-02 3.73486e-10 7.22437e-10 3 1.739933730713543e+00 1.739933731117282e+00 4.03739e-10 2.03558e-09 ----------------------------------------------------------------------------------------------------- 22 Au 1 1.041489718357722e-01 1.041489718596078e-01 2.38355e-11 2.85754e-09 2 3.378166943734215e+00 3.378166943381149e+00 3.53067e-10 1.62961e-09 3 4.189550340744740e+00 4.189550340668277e+00 7.64624e-11 3.74422e-09 ----------------------------------------------------------------------------------------------------- 23 Rh 1 -1.206549829603673e+00 -1.206549829432232e+00 1.71441e-10 7.65863e-09 2 6.820053466016427e-01 6.820053465371084e-01 6.45343e-11 1.59538e-09 3 -1.116779516841799e+00 -1.116779516631961e+00 2.09838e-10 1.18872e-09 ----------------------------------------------------------------------------------------------------- 24 Au 1 1.552171739972677e+00 1.552171740214698e+00 2.42021e-10 1.21450e-09 2 -1.949123570772743e+00 -1.949123570491500e+00 2.81243e-10 4.03195e-09 3 8.613305087789314e-01 8.613305083783466e-01 4.00585e-10 1.68607e-09 ----------------------------------------------------------------------------------------------------- 25 Au 1 -7.056736241883244e-01 -7.056736244208552e-01 2.32531e-10 9.67585e-10 2 3.806433110244734e-01 3.806433108481608e-01 1.76313e-10 2.50108e-09 3 1.534043459488647e+00 1.534043459263512e+00 2.25135e-10 4.94283e-09 ----------------------------------------------------------------------------------------------------- 26 Rh 1 -5.270568352021456e-01 -5.270568353398934e-01 1.37748e-10 1.08127e-09 2 -1.321175123579939e+00 -1.321175123548565e+00 3.13738e-11 2.54925e-09 3 -3.223657164297359e-02 -3.223657165678036e-02 1.38068e-11 3.16280e-10 ----------------------------------------------------------------------------------------------------- 27 Rh 1 -1.559529790434237e+00 -1.559529790508213e+00 7.39766e-11 1.87094e-09 2 1.642739892109498e+00 1.642739891944660e+00 1.64838e-10 1.64135e-09 3 -1.232386082125239e+00 -1.232386082186185e+00 6.09455e-11 2.27659e-09 ----------------------------------------------------------------------------------------------------- 28 Au 1 1.299770887031582e+00 1.299770887037009e+00 5.42677e-12 6.56617e-11 2 -1.028968146084668e+00 -1.028968146192319e+00 1.07651e-10 1.65347e-09 3 -1.003307767603287e+00 -1.003307767711955e+00 1.08668e-10 4.59277e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.769313292098949e-01 1.769313302053939e-01 9.95499e-10 9.35576e-10 2 1.211626524641032e+00 1.211626524043913e+00 5.97119e-10 3.48630e-09 3 -1.060116632997382e-01 -1.060116634187822e-01 1.19044e-10 2.07019e-09 ----------------------------------------------------------------------------------------------------- 30 Au 1 -8.587016622321835e-01 -8.587016625859060e-01 3.53722e-10 1.89241e-09 2 -6.637716488990060e-01 -6.637716493300502e-01 4.31044e-10 2.13093e-09 3 -4.335389046198089e-01 -4.335389044531887e-01 1.66620e-10 6.81041e-10 ----------------------------------------------------------------------------------------------------- 31 Rh 1 1.118083982125731e+00 1.118083982073858e+00 5.18725e-11 9.14907e-10 2 -1.218837307596201e+00 -1.218837307178191e+00 4.18011e-10 2.88478e-09 3 4.534451674343942e-01 4.534451674584914e-01 2.40972e-11 6.14943e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 -1.344533798739094e+00 -1.344533798691067e+00 4.80269e-11 1.00201e-09 2 3.099868625842069e-01 3.099868620390226e-01 5.45184e-10 4.56869e-10 3 -5.889271800555376e-01 -5.889271802397458e-01 1.84208e-10 5.46960e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 2.02378e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.02378e-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 2.02378e-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.