!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Albe_Nordlund_Averback_PtC__MO_500121566391_000 Supported species : C Pt 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 = C | a0 = 2.63527965546 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -7.966459225592353e-01 -7.966459225545194e-01 4.71589e-12 2.95628e-11 2 -3.693322160968913e+00 -3.693322160961250e+00 7.66232e-12 3.78866e-11 3 -5.054127076868346e+00 -5.054127076868998e+00 6.51923e-13 2.00930e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 9.837123396302830e-02 9.837123396520749e-02 2.17919e-12 3.26622e-11 2 6.201300323436818e-01 6.201300323420428e-01 1.63902e-12 5.19672e-11 3 -2.232462824058365e+00 -2.232462824052268e+00 6.09779e-12 4.52354e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 7.995553337165174e+00 7.995553337162893e+00 2.28084e-12 2.75096e-11 2 -8.594177166009723e+00 -8.594177166010379e+00 6.55476e-13 1.38259e-10 3 -9.874776234291350e+00 -9.874776234305976e+00 1.46265e-11 2.79812e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -5.160639043294039e+00 -5.160639043294959e+00 9.20153e-13 1.11582e-10 2 6.152861157850774e+00 6.152861157852865e+00 2.09077e-12 5.68523e-11 3 6.362819736025911e-01 6.362819736010402e-01 1.55087e-12 5.22006e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.914568918999365e+00 -3.914568918999618e+00 2.53575e-13 7.21889e-11 2 -2.043789141253725e-02 -2.043789141616584e-02 3.62859e-12 1.91502e-11 3 -3.633405123601004e+00 -3.633405123602770e+00 1.76570e-12 3.90288e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 4.788221067300201e+00 4.788221067300197e+00 4.44089e-15 1.26459e-11 2 -7.185390959987461e+00 -7.185390959988996e+00 1.53477e-12 2.90967e-11 3 -6.837551166682792e+00 -6.837551166697004e+00 1.42117e-11 4.44809e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.611665738905904e+00 -2.611665738909374e+00 3.46922e-12 2.12732e-10 2 -1.815906382849099e+01 -1.815906382847443e+01 1.65628e-11 1.12617e-10 3 -2.196878135311773e+01 -2.196878135309692e+01 2.08047e-11 2.52339e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.987593316150405e+01 -1.987593316148039e+01 2.36575e-11 8.06502e-11 2 -8.816403836170604e+00 -8.816403836169096e+00 1.50813e-12 3.76037e-10 * 3 -5.252413510066232e+00 -5.252413510055954e+00 1.02780e-11 6.01830e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -9.757548311973463e-02 -9.757548312042039e-02 6.85757e-13 5.02006e-11 2 -2.559300825884492e+00 -2.559300825893297e+00 8.80451e-12 3.24170e-10 3 -9.905959832060864e-01 -9.905959832051029e-01 9.83547e-13 9.16484e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.741614809825587e+00 -2.741614809827152e+00 1.56453e-12 1.09477e-10 2 7.267234059860344e+00 7.267234059887943e+00 2.75993e-11 2.89604e-10 3 -1.048882640404027e+01 -1.048882640404866e+01 8.38796e-12 8.13660e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -2.822904582151945e+01 -2.822904582151846e+01 9.94760e-13 1.01810e-10 2 -1.044825617824180e+01 -1.044825617825056e+01 8.75389e-12 4.02895e-11 3 -3.672862085654634e+00 -3.672862085647915e+00 6.71951e-12 7.11786e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.678478451803057e+00 -5.678478451802716e+00 3.41061e-13 5.10312e-11 2 -4.184016299001758e+00 -4.184016298999808e+00 1.95044e-12 6.66791e-11 3 1.122306281127412e+01 1.122306281127202e+01 2.10321e-12 1.11395e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 5.537975650818507e+00 5.537975650811306e+00 7.20135e-12 1.65787e-11 2 2.312913552426579e+00 2.312913552422073e+00 4.50529e-12 4.20255e-11 3 -1.997623081873298e+01 -1.997623081873446e+01 1.47793e-12 2.66844e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.220734294078655e+00 -1.220734294078416e+00 2.39364e-13 2.75990e-09 * 2 -3.645075088584282e+00 -3.645075088588250e+00 3.96749e-12 6.75620e-11 3 8.576731507117137e-01 8.576731507117544e-01 4.07452e-14 5.05277e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 1.985281326126296e+01 1.985281326126415e+01 1.19371e-12 2.15451e-10 2 1.284863218309822e+01 1.284863218309627e+01 1.95577e-12 5.96927e-11 3 7.823889582999374e+00 7.823889582997992e+00 1.38289e-12 1.49915e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 4.575991227824494e+00 4.575991227816470e+00 8.02380e-12 1.78826e-11 2 2.521483493683214e+01 2.521483493684418e+01 1.20437e-11 3.43487e-10 * 3 1.242821984843323e+01 1.242821984845344e+01 2.02132e-11 4.54712e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -4.474401261607326e+00 -4.474401261608913e+00 1.58629e-12 6.14646e-11 2 3.695072467137092e+00 3.695072467128096e+00 8.99636e-12 3.05600e-11 3 1.737264279793410e+01 1.737264279793536e+01 1.25766e-12 6.90864e-10 * ----------------------------------------------------------------------------------------------------- 18 C 1 -8.150797534320586e-01 -8.150797534398276e-01 7.76901e-12 1.97529e-11 2 1.335013318499549e+01 1.335013318498940e+01 6.09646e-12 3.49960e-11 3 5.295069131266080e+00 5.295069131223955e+00 4.21245e-11 6.03535e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -4.446013418038724e+00 -4.446013418049092e+00 1.03677e-11 2.18918e-11 2 8.449331221381069e+00 8.449331221369842e+00 1.12266e-11 1.33298e-11 3 -1.066372853745573e-01 -1.066372853735143e-01 1.04297e-12 6.47429e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 6.971302763897590e+00 6.971302763886052e+00 1.15383e-11 4.47349e-11 2 -9.694503801428276e+00 -9.694503801424078e+00 4.19753e-12 1.12498e-10 3 -5.608730818189684e+00 -5.608730818187301e+00 2.38298e-12 1.46887e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -1.345799049859127e+01 -1.345799049860729e+01 1.60174e-11 1.15930e-10 2 -1.097199664136410e+01 -1.097199664137224e+01 8.13927e-12 8.66768e-10 * 3 2.274497949597900e+00 2.274497949593255e+00 4.64473e-12 7.48304e-10 * ----------------------------------------------------------------------------------------------------- 22 C 1 3.668401245590057e+01 3.668401245591743e+01 1.68612e-11 5.91598e-11 2 1.536323195685446e+01 1.536323195685484e+01 3.78364e-13 3.87264e-11 3 3.575841359384237e+01 3.575841359384763e+01 5.25802e-12 7.96234e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 1.555800388425462e+00 1.555800388419496e+00 5.96589e-12 7.77438e-11 2 2.172276899370343e+00 2.172276899371345e+00 1.00231e-12 6.96576e-11 3 -1.027429996662490e+00 -1.027429996661622e+00 8.68194e-13 3.17344e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -6.426292565698478e+00 -6.426292565692155e+00 6.32294e-12 1.22304e-10 2 -1.117315725023527e+00 -1.117315725021472e+00 2.05524e-12 5.42948e-11 3 -1.625802609057657e+00 -1.625802609051787e+00 5.87064e-12 1.09899e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 3.462951964745633e+00 3.462951964763168e+00 1.75358e-11 6.64846e-11 2 2.658342660872279e+00 2.658342660873682e+00 1.40243e-12 5.96674e-11 3 -6.115483911614518e+00 -6.115483911622651e+00 8.13305e-12 3.91802e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 4.999122666522862e+00 4.999122666511599e+00 1.12630e-11 7.95284e-11 2 1.527095303938327e+01 1.527095303935890e+01 2.43627e-11 6.96865e-11 3 -3.354204649075559e+01 -3.354204649075071e+01 4.87432e-12 3.19744e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 -1.727899190998198e+01 -1.727899190998226e+01 2.84217e-13 3.82592e-11 2 -1.330028638048355e+01 -1.330028638047589e+01 7.66320e-12 7.52003e-11 3 1.407035986304717e+01 1.407035986305289e+01 5.71987e-12 4.32081e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.103497619121161e+01 -1.103497619118673e+01 2.48850e-11 1.09551e-10 2 -3.538070968616876e+00 -3.538070968598820e+00 1.80567e-11 1.95235e-11 3 2.897646520988106e+00 2.897646520987578e+00 5.27578e-13 3.55374e-10 * ----------------------------------------------------------------------------------------------------- 29 C 1 4.387591767991063e+00 4.387591767992803e+00 1.73994e-12 2.49794e-10 2 -2.145952225508375e+01 -2.145952225508747e+01 3.71969e-12 1.01035e-09 * 3 1.241967203004054e+01 1.241967203002911e+01 1.14291e-11 5.19229e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 6.375305835652082e+00 6.375305835640818e+00 1.12639e-11 4.19123e-10 * 2 9.211215251929790e-01 9.211215251938125e-01 8.33555e-13 3.15723e-11 3 -5.482482564530245e+00 -5.482482564529332e+00 9.13047e-13 1.41999e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 -3.356031278835651e+00 -3.356031278833837e+00 1.81455e-12 1.98863e-11 2 2.661962407553564e+00 2.661962407551035e+00 2.52909e-12 1.26921e-11 3 1.339290197228825e+00 1.339290197230259e+00 1.43463e-12 8.38503e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 2.433166490153651e+01 2.433166490152560e+01 1.09104e-11 6.70752e-11 2 8.428108721600314e+00 8.428108721590055e+00 1.02585e-11 1.29718e-10 3 1.909392680553839e+01 1.909392680554135e+01 2.95586e-12 3.83586e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = --------------------------------- = 1.77542e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.91738605499 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.092449019386453e+00 1.092449019383460e+00 2.99383e-12 7.55795e-12 2 1.345970525705518e+00 1.345970525706283e+00 7.64944e-13 2.67741e-12 3 7.104678541571288e-01 7.104678541558446e-01 1.28419e-12 5.46418e-12 ----------------------------------------------------------------------------------------------------- 2 Pt 1 1.934314598359786e+00 1.934314598360006e+00 2.19602e-13 4.59790e-11 2 1.065630504461056e+00 1.065630504462291e+00 1.23457e-12 1.60663e-11 3 -6.571373337696393e-01 -6.571373337696766e-01 3.73035e-14 5.21427e-12 ----------------------------------------------------------------------------------------------------- 3 Pt 1 5.086437409246869e+00 5.086437409239894e+00 6.97575e-12 6.39595e-11 2 -1.566168594701875e+00 -1.566168594691011e+00 1.08640e-11 3.70226e-11 3 2.453336578932243e+00 2.453336578930209e+00 2.03348e-12 1.42677e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -1.707106109120729e+00 -1.707106109119864e+00 8.65530e-13 5.70077e-12 2 3.358162867606270e+00 3.358162867599263e+00 7.00773e-12 1.33120e-11 3 9.647791432982202e-01 9.647791433037070e-01 5.48672e-12 4.29097e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -1.742424970308744e+00 -1.742424970303976e+00 4.76819e-12 2.63787e-11 2 3.049153895455218e+00 3.049153895463539e+00 8.32090e-12 1.06173e-11 3 2.651521482322243e+00 2.651521482321441e+00 8.01581e-13 1.62803e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.028066565945703e-01 -1.028066565947213e-01 1.51046e-13 1.03004e-11 2 -2.184633524426617e+00 -2.184633524422877e+00 3.74012e-12 5.36353e-11 3 -2.331515973834170e-01 -2.331515973922532e-01 8.83615e-12 2.02560e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -3.636687776253215e+00 -3.636687776248108e+00 5.10747e-12 2.30522e-11 2 4.323024239573407e+00 4.323024239575783e+00 2.37677e-12 6.71889e-11 3 3.489966378530106e+00 3.489966378529076e+00 1.03073e-12 1.21666e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -1.068050435170058e+01 -1.068050435169969e+01 8.93507e-13 7.09708e-11 2 -1.883080350754876e+01 -1.883080350755878e+01 1.00222e-11 6.30465e-11 3 -4.474612181163079e+00 -4.474612181171812e+00 8.73346e-12 4.88249e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -2.149672161066221e+00 -2.149672161067202e+00 9.80549e-13 1.22875e-11 2 -5.992535304161426e+00 -5.992535304160131e+00 1.29496e-12 2.56053e-11 3 3.159723783003275e+00 3.159723783004095e+00 8.20233e-13 2.48730e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 4.767182386770012e+00 4.767182386742088e+00 2.79243e-11 3.43184e-05 * 2 2.112110268071802e+00 2.112110268102081e+00 3.02789e-11 2.17697e-10 3 1.126126201971117e+00 1.126126201981691e+00 1.05747e-11 2.28486e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -6.592144026821321e+00 -6.592144026819669e+00 1.65201e-12 5.34719e-11 2 3.789895269972722e+00 3.789895269967004e+00 5.71809e-12 8.05489e-11 3 -2.725417997033605e-01 -2.725417997141119e-01 1.07514e-11 5.89034e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 2.503740843959453e+00 2.503740843958618e+00 8.34888e-13 1.66245e-11 2 -3.974895385327063e+00 -3.974895385325411e+00 1.65201e-12 1.18310e-10 3 2.002457952578275e+00 2.002457952578997e+00 7.22533e-13 2.50924e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -2.888556328613866e+00 -2.888556328637095e+00 2.32290e-11 2.96870e-10 * 2 2.030758582134464e+00 2.030758582110946e+00 2.35181e-11 8.24141e-11 3 -2.463334526534067e+00 -2.463334526535832e+00 1.76525e-12 3.26477e-10 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.003695406589982e+00 -1.003695406584617e+00 5.36504e-12 8.47100e-12 2 -1.143887506766508e+00 -1.143887506764807e+00 1.70042e-12 4.50524e-11 3 1.743444799327227e+00 1.743444799333607e+00 6.37979e-12 3.21358e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 1.257139849249304e+01 1.257139849249254e+01 5.04485e-13 1.74687e-11 2 1.417583889870667e+01 1.417583889870370e+01 2.97007e-12 5.67475e-11 3 -4.281731567900070e+00 -4.281731567899128e+00 9.41469e-13 2.19980e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -7.572611033650873e+00 -7.572611033640980e+00 9.89342e-12 1.70255e-11 2 3.003011930443196e-02 3.003011930637552e-02 1.94356e-12 6.04579e-11 3 -6.844360991387751e+00 -6.844360991381744e+00 6.00764e-12 3.08851e-09 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.798028437303659e+00 2.798028437310244e+00 6.58451e-12 4.32108e-11 2 1.587366920056430e+00 1.587366920052249e+00 4.18154e-12 3.59717e-11 3 1.282000042947426e+00 1.282000042953573e+00 6.14708e-12 8.08444e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -8.257300669233101e-01 -8.257300669135381e-01 9.77196e-12 4.25743e-11 2 2.714273692585954e+00 2.714273692622063e+00 3.61089e-11 2.96183e-10 * 3 -6.117382492734150e+00 -6.117382492702823e+00 3.13278e-11 7.42659e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -2.250261366758765e+00 -2.250261366742210e+00 1.65548e-11 3.33638e-10 * 2 -2.846354670905795e+00 -2.846354670925479e+00 1.96834e-11 3.46086e-10 * 3 7.947737385271902e-01 7.947737385310066e-01 3.81639e-12 8.60145e-12 ----------------------------------------------------------------------------------------------------- 20 Pt 1 1.050013725564969e+00 1.050013725588258e+00 2.32891e-11 3.64591e-10 * 2 -1.132197888364349e+00 -1.132197888357694e+00 6.65490e-12 9.89367e-07 * 3 2.001029555799332e+00 2.001029555796982e+00 2.35056e-12 1.12026e-11 ----------------------------------------------------------------------------------------------------- 21 Pt 1 1.646745938884302e+00 1.646745938885183e+00 8.81073e-13 1.19764e-10 2 8.570429050825235e-01 8.570429050651435e-01 1.73800e-11 7.54605e-11 3 -5.543474147227014e+00 -5.543474147210832e+00 1.61826e-11 2.39282e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.725191783161461e+00 1.725191783162165e+00 7.04325e-13 1.99201e-11 2 -8.644554561730439e+00 -8.644554561726171e+00 4.26859e-12 4.24691e-11 3 5.113798722013795e+00 5.113798722014610e+00 8.14460e-13 2.69900e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.410258105829676e+00 -1.410258105830015e+00 3.38618e-13 2.33791e-11 2 1.911608676677022e+00 1.911608676667903e+00 9.11804e-12 3.19107e-11 3 -2.051566241481896e+00 -2.051566241479265e+00 2.63078e-12 1.69700e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 2.539859176032091e+00 2.539859176028812e+00 3.27915e-12 1.38505e-10 2 1.506954670100299e+00 1.506954670101481e+00 1.18194e-12 8.70106e-11 3 1.971899830826412e+00 1.971899830827054e+00 6.41709e-13 1.86563e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 2.923562898618021e+00 2.923562898619049e+00 1.02807e-12 1.96159e-11 2 4.913907721324412e+00 4.913907721343326e+00 1.89146e-11 6.05116e-11 3 -3.394352838191194e+00 -3.394352838182840e+00 8.35376e-12 1.27804e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -1.987760237426125e+00 -1.987760237434963e+00 8.83782e-12 7.60894e-11 2 1.196495874314519e+00 1.196495874320706e+00 6.18727e-12 2.74898e-10 * 3 -5.886547756344447e+00 -5.886547756350230e+00 5.78293e-12 3.12328e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -2.990697230709185e+00 -2.990697230723477e+00 1.42921e-11 3.24585e-11 2 -5.689571844973284e+00 -5.689571844963909e+00 9.37561e-12 9.78985e-10 * 3 3.316817676258875e+00 3.316817676261587e+00 2.71205e-12 3.24825e-10 * ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.260328075262399e-01 3.260328075293250e-01 3.08509e-12 8.36997e-12 2 -2.036257331162801e+00 -2.036257331164317e+00 1.51656e-12 3.97349e-11 3 -1.832337998400021e+00 -1.832337998403380e+00 3.35909e-12 6.95821e-12 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -3.513947388843124e+00 -3.513947388854135e+00 1.10116e-11 3.27027e-11 2 3.278629869894624e+00 3.278629869899729e+00 5.10481e-12 3.83400e-11 3 3.382846559533134e+00 3.382846559534924e+00 1.79012e-12 5.68816e-11 ----------------------------------------------------------------------------------------------------- 30 Pt 1 6.645701943232571e+00 6.645701943231492e+00 1.07914e-12 7.51221e-12 2 -4.394191127540762e-01 -4.394191127517339e-01 2.34229e-12 5.14379e-11 3 9.004119542745043e+00 9.004119542750487e+00 5.44453e-12 1.91855e-10 ----------------------------------------------------------------------------------------------------- 31 Pt 1 2.943261796295822e-01 2.943261796265871e-01 2.99505e-12 4.56761e-11 2 1.362104636007751e+00 1.362104636005604e+00 2.14628e-12 1.63640e-11 3 -1.892518514803002e-01 -1.892518514761649e-01 4.13530e-12 1.12856e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 3.149877577041771e+00 3.149877577048972e+00 7.20091e-12 4.50475e-11 2 -1.276809042120980e-01 -1.276809042448029e-01 3.27049e-11 4.71529e-11 3 -9.273265190706512e-01 -9.273265190626655e-01 7.98572e-12 2.47954e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = --------------------------------- = 2.56146e-10 max{(|F_model|+|F_numer|)/2, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Pt | a0 = 3.49907047194 | (Configuration in file "config-CPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -2.912985754568683e+01 -2.912985754568895e+01 2.11742e-12 1.52873e-11 2 -3.483800325462288e+01 -3.483800325462398e+01 1.10134e-12 3.57900e-11 3 -2.088360619113373e+01 -2.088360619113794e+01 4.20286e-12 6.38067e-12 ----------------------------------------------------------------------------------------------------- 2 Pt 1 4.538669121239822e+01 4.538669121240135e+01 3.13349e-12 2.13021e-11 2 2.092601215541117e+01 2.092601215542406e+01 1.28964e-11 5.36744e-11 3 -3.561976192357412e+00 -3.561976192355318e+00 2.09344e-12 5.98484e-10 * ----------------------------------------------------------------------------------------------------- 3 C 1 2.821646727195549e-01 2.821646727756518e-01 5.60969e-11 6.65422e-11 2 -4.416563983572432e+00 -4.416563983565648e+00 6.78479e-12 4.31473e-10 * 3 4.396445934112861e+00 4.396445934095871e+00 1.69900e-11 2.55129e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -1.482446724162620e+01 -1.482446724162089e+01 5.31486e-12 1.02562e-10 2 2.524424942877721e+01 2.524424942877194e+01 5.26512e-12 5.24345e-11 3 9.089679907300061e+00 9.089679907298656e+00 1.40510e-12 1.47349e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.758514843680642e+00 -1.758514843670062e+00 1.05800e-11 1.49474e-11 2 2.079922509206876e+00 2.079922509203585e+00 3.29070e-12 4.09539e-12 3 4.863449026532596e-02 4.863449026577716e-02 4.51202e-13 3.54603e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.999065178899766e+00 -1.999065178898418e+00 1.34803e-12 1.60694e-11 2 3.572639966382269e+00 3.572639966382836e+00 5.67102e-13 1.08615e-11 3 1.783994606668551e+00 1.783994606672061e+00 3.51030e-12 2.16176e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 2.256682028897303e+00 2.256682028898103e+00 7.99805e-13 7.59348e-12 2 3.639156570765814e-01 3.639156570765164e-01 6.49480e-14 1.05949e-11 3 -7.684778419925915e-01 -7.684778419938428e-01 1.25133e-12 1.81599e-12 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.678144395535658e+00 -1.678144395544340e+00 8.68217e-12 2.71811e-11 2 3.819947873509867e+00 3.819947873509658e+00 2.08722e-13 3.25451e-11 3 -6.726304448669088e+00 -6.726304448670608e+00 1.51967e-12 4.79075e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -5.648848104779385e-02 -5.648848106277544e-02 1.49816e-11 8.42128e-12 2 4.648465573426546e+00 4.648465573428207e+00 1.66089e-12 3.14495e-11 3 1.999501636268555e+00 1.999501636257380e+00 1.11753e-11 3.70766e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -1.492569208123492e+01 -1.492569208123524e+01 3.17968e-13 5.08571e-12 2 2.627829303472125e+00 2.627829303474361e+00 2.23510e-12 2.72560e-11 3 -4.163931013703471e+00 -4.163931013704152e+00 6.81233e-13 3.34053e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -2.598431473035830e+00 -2.598431473037563e+00 1.73284e-12 8.48601e-11 2 -2.236828052996607e+00 -2.236828053003105e+00 6.49836e-12 3.55600e-11 3 5.664992103472752e-01 5.664992103494818e-01 2.20657e-12 2.35600e-09 * ----------------------------------------------------------------------------------------------------- 12 Pt 1 -2.043575367404304e+00 -2.043575367401151e+00 3.15215e-12 1.07976e-11 2 1.785713784974944e+01 1.785713784974830e+01 1.13332e-12 2.03215e-11 3 -2.302012455843969e+01 -2.302012455845496e+01 1.52696e-11 1.08034e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 9.940323348489516e+00 9.940323348487444e+00 2.07123e-12 3.17257e-11 2 -1.057885279272418e+01 -1.057885279271706e+01 7.12674e-12 7.35820e-11 3 -6.590796315318057e+00 -6.590796315314405e+00 3.65219e-12 1.39773e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 -3.656602628841592e+00 -3.656602628840127e+00 1.46549e-12 1.08655e-11 2 -1.519190908950865e+00 -1.519190908956344e+00 5.47828e-12 9.18965e-11 3 1.228680841382978e+00 1.228680841384238e+00 1.25988e-12 9.88356e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.544746241107661e+00 3.544746241105641e+00 2.02016e-12 1.31823e-11 2 -5.657869272518617e+00 -5.657869272514340e+00 4.27747e-12 5.17542e-11 3 -9.714552803843716e+00 -9.714552803831017e+00 1.26992e-11 6.11529e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 2.096086492967583e+00 2.096086492971605e+00 4.02123e-12 1.91243e-11 2 1.214294304261482e+01 1.214294304261386e+01 9.53904e-13 5.38591e-11 3 -1.046458150622777e+00 -1.046458150625620e+00 2.84284e-12 1.51452e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 2.122483958513213e+00 2.122483958513277e+00 6.43929e-14 2.03308e-11 2 -7.261090616057820e+00 -7.261090616061977e+00 4.15668e-12 7.57874e-11 3 1.327158287692017e+01 1.327158287692187e+01 1.70708e-12 1.11982e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 -2.111839444628394e+00 -2.111839444622565e+00 5.82911e-12 8.79665e-11 2 -2.577357706919224e+00 -2.577357706926720e+00 7.49534e-12 1.59299e-11 3 1.193540918503236e+00 1.193540918505709e+00 2.47269e-12 1.11131e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.392011256145229e+00 2.392011256112486e+00 3.27427e-11 6.71223e-11 2 5.483752151315369e+00 5.483752151310799e+00 4.56968e-12 1.07494e-10 3 1.601352776031463e-01 1.601352776023593e-01 7.86954e-13 1.07906e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 2.264660198838399e+00 2.264660198841229e+00 2.82974e-12 6.28635e-11 2 -4.145375120698336e+00 -4.145375120698869e+00 5.32907e-13 4.76952e-12 3 -1.879065024990940e+00 -1.879065024996370e+00 5.43054e-12 7.90767e-12 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.218612371106030e+01 -2.218612371105197e+01 8.32401e-12 5.80584e-11 2 -2.124766920200027e+01 -2.124766920200580e+01 5.53513e-12 1.23755e-10 3 -4.281181582016428e+00 -4.281181582017693e+00 1.26477e-12 2.18858e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 2.203844821460761e+01 2.203844821459699e+01 1.06191e-11 1.96323e-11 2 1.404414231540599e+01 1.404414231540854e+01 2.55262e-12 3.06297e-11 3 1.669208109801661e+01 1.669208109801479e+01 1.82254e-12 4.95533e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 5.743260737835407e-01 5.743260737822790e-01 1.26177e-12 3.16770e-11 2 8.789873233291219e-01 8.789873233287323e-01 3.89577e-13 8.87357e-12 3 -1.579257484508889e-01 -1.579257484525571e-01 1.66814e-12 3.71246e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.353154110262557e+00 -4.353154110268449e+00 5.89218e-12 6.13207e-11 2 -3.085810920621513e+00 -3.085810920625578e+00 4.06519e-12 7.29674e-11 3 8.773255940704788e-01 8.773255940695073e-01 9.71556e-13 1.90757e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 3.489262301773941e+00 3.489262301775851e+00 1.91003e-12 4.20970e-11 2 -1.818981639925461e+01 -1.818981639925147e+01 3.14415e-12 3.34879e-11 3 2.022677467855030e+01 2.022677467855613e+01 5.83000e-12 1.57954e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 7.039732628480064e-01 7.039732628728416e-01 2.48351e-11 6.87242e-11 2 -1.471367800307119e+00 -1.471367800310260e+00 3.14149e-12 2.31757e-11 3 1.147769454831087e+00 1.147769454836094e+00 5.00666e-12 5.17548e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 -1.318910369739768e+00 -1.318910369723349e+00 1.64195e-11 1.32780e-10 2 3.686804081333819e+00 3.686804081369824e+00 3.60045e-11 7.67897e-11 3 6.345604844648055e-01 6.345604844722920e-01 7.48646e-12 5.47121e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 5.572554311442325e+00 5.572554311482940e+00 4.06155e-11 4.61917e-10 * 2 -2.885135814544489e+00 -2.885135814563160e+00 1.86704e-11 4.09520e-10 * 3 1.895744891524029e-02 1.895744891671047e-02 1.47018e-12 3.81047e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 1.986724857905722e+00 1.986724857909058e+00 3.33622e-12 1.51563e-11 2 -5.327180704787184e-01 -5.327180704791059e-01 3.87468e-13 2.37121e-11 3 4.420831562537519e+00 4.420831562527111e+00 1.04086e-11 4.90434e-11 ----------------------------------------------------------------------------------------------------- 30 Pt 1 4.411759616285739e+00 4.411759616291501e+00 5.76250e-12 2.10170e-11 2 5.650168825931045e+00 5.650168825940259e+00 9.21396e-12 3.95053e-11 3 9.134836873604705e+00 9.134836873592175e+00 1.25304e-11 3.74817e-09 * ----------------------------------------------------------------------------------------------------- 31 C 1 -2.642978458008913e+00 -2.642978458007237e+00 1.67555e-12 1.85540e-11 2 1.348207731423648e+00 1.348207731417184e+00 6.46483e-12 9.62812e-11 3 -1.211860516256129e+00 -1.211860516258267e+00 2.13762e-12 8.33222e-12 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -3.779052718030106e+00 -3.779052718023813e+00 6.29274e-12 3.30453e-10 * 2 -3.731475872098188e+00 -3.731475872095307e+00 2.88081e-12 3.58260e-11 3 -2.885572506568007e+00 -2.885572506579707e+00 1.17004e-11 8.68687e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.65215e-10 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.65215e-10 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.65215e-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. 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.