!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 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 = 2.635279655456543 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.378804635118434e+00 -1.378804635116982e+00 1.45128e-12 1.25473e-11 2 -1.143841755470155e+00 -1.143841755464898e+00 5.25646e-12 1.69877e-11 3 -1.212818124253336e+00 -1.212818124249099e+00 4.23683e-12 1.25215e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 5.853815478993961e-02 5.853815479288602e-02 2.94641e-12 3.20241e-11 2 1.751036771902539e+00 1.751036771897283e+00 5.25668e-12 1.57465e-11 3 -2.271386822978074e+00 -2.271386822967131e+00 1.09428e-11 1.33047e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 9.891983820912083e+00 9.891983820910854e+00 1.22924e-12 1.57463e-10 2 2.272074256291954e+00 2.272074256290654e+00 1.29941e-12 1.34031e-11 3 -8.485792816115225e+00 -8.485792816092992e+00 2.22329e-11 6.27622e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.505686963395967e+00 -3.505686963393071e+00 2.89635e-12 4.12164e-11 2 6.886553638272321e+00 6.886553638244576e+00 2.77449e-11 4.30171e-11 3 9.919770702469926e-01 9.919770702418744e-01 5.11813e-12 1.62951e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.286950651108670e+00 -3.286950651109773e+00 1.10267e-12 5.34945e-11 2 8.056564438747836e-01 8.056564438707703e-01 4.01335e-12 4.95494e-11 3 7.502353224103587e+00 7.502353224107219e+00 3.63265e-12 2.55428e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.060785776041092e+00 -3.060785776041749e+00 6.56364e-13 1.01044e-11 2 -7.892442628023070e+00 -7.892442628012756e+00 1.03144e-11 2.63487e-11 3 8.641058117098858e+00 8.641058117107551e+00 8.69349e-12 9.76961e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -6.644404596583251e+00 -6.644404596590911e+00 7.65965e-12 1.34239e-10 2 -3.839900609094104e+00 -3.839900609100968e+00 6.86384e-12 1.23087e-10 3 -1.897383604198040e+01 -1.897383604197892e+01 1.48503e-12 1.48365e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.511870350105503e+00 -3.511870350108113e+00 2.60947e-12 4.96074e-11 2 -6.102208932418836e+00 -6.102208932419723e+00 8.87290e-13 2.03498e-06 * 3 3.854465650921577e-01 3.854465650760301e-01 1.61277e-11 4.26716e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.545623414327982e+01 -1.545623414325916e+01 2.06626e-11 1.08630e-10 2 -1.156214695185212e+01 -1.156214695183418e+01 1.79465e-11 7.97531e-11 3 -2.771871618797864e+00 -2.771871618797838e+00 2.53131e-14 1.88667e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.411098073308039e+00 -3.411098073318069e+00 1.00302e-11 9.46367e-11 2 1.548447267849377e+01 1.548447267849552e+01 1.74616e-12 5.43690e-11 3 -1.114719210452515e+01 -1.114719210452758e+01 2.42650e-12 2.23643e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.204067538443779e+00 -3.204067538429194e+00 1.45843e-11 1.44458e-10 2 -1.558631529096749e+01 -1.558631529095784e+01 9.65272e-12 9.86784e-11 3 1.277172879285710e+01 1.277172879286899e+01 1.18856e-11 1.36652e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.567554980008145e+00 -5.567554980014856e+00 6.71108e-12 2.99849e-11 2 -8.633557056619190e-02 -8.633557057851891e-02 1.23270e-11 5.94020e-11 3 3.814866298865667e+00 3.814866298853930e+00 1.17364e-11 6.60725e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 3.539757260643356e+00 3.539757260645419e+00 2.06324e-12 1.34316e-10 2 -6.352613357773105e+00 -6.352613357815404e+00 4.22986e-11 6.04397e-11 3 -2.338250547244481e+01 -2.338250547241361e+01 3.12035e-11 6.48051e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 1.486209742984984e+00 1.486209742983014e+00 1.96976e-12 2.30722e-11 2 -1.964853724613307e-01 -1.964853724660680e-01 4.73738e-12 4.76500e-11 3 -1.420302423522111e+00 -1.420302423522749e+00 6.38600e-13 2.14428e-12 ----------------------------------------------------------------------------------------------------- 15 C 1 2.671867880675232e+01 2.671867880681370e+01 6.13767e-11 6.37783e-11 2 -2.314528620732489e+00 -2.314528620735513e+00 3.02469e-12 8.24532e-11 3 2.218303935620421e+00 2.218303935624290e+00 3.86891e-12 4.10569e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -7.276873793944184e+00 -7.276873793945043e+00 8.58869e-13 7.93188e-11 2 2.277933569174559e+01 2.277933569175044e+01 4.84945e-12 1.27482e-10 3 1.426807838982069e+01 1.426807838985275e+01 3.20615e-11 4.45716e-10 * ----------------------------------------------------------------------------------------------------- 17 C 1 -9.526045505407819e+00 -9.526045505395064e+00 1.27542e-11 6.54268e-11 2 -5.100700997090128e+00 -5.100700997096395e+00 6.26788e-12 6.92078e-11 3 -3.601923540092334e+00 -3.601923540084555e+00 7.77911e-12 2.00191e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 4.092820238907634e+00 4.092820238910809e+00 3.17524e-12 1.86411e-10 2 1.657114617789005e+01 1.657114617788477e+01 5.28289e-12 1.06180e-10 3 -6.963071737928860e+00 -6.963071737903697e+00 2.51630e-11 3.40510e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 1.412643815706238e+01 1.412643815706646e+01 4.08384e-12 1.11960e-10 2 -1.031878042668876e+01 -1.031878042670541e+01 1.66462e-11 1.17746e-10 3 7.437690333159850e+00 7.437690333155194e+00 4.65583e-12 8.08509e-12 ----------------------------------------------------------------------------------------------------- 20 C 1 -9.690443527795434e+00 -9.690443527789137e+00 6.29718e-12 3.65965e-11 2 1.005049464674334e+01 1.005049464676498e+01 2.16342e-11 1.36549e-11 3 9.868233765914432e+00 9.868233765913580e+00 8.52651e-13 3.57137e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 2.586141376612592e+00 2.586141376605812e+00 6.78035e-12 3.81379e-11 2 -8.459027937700887e+00 -8.459027937684146e+00 1.67404e-11 1.49457e-10 3 5.516473428038488e+00 5.516473428037963e+00 5.24913e-13 2.59650e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 1.610462191458562e+01 1.610462191458740e+01 1.77991e-12 2.40323e-10 2 1.662087338938192e+00 1.662087338944153e+00 5.96168e-12 1.41831e-11 3 2.683367697195338e+01 2.683367697195518e+01 1.79767e-12 5.89878e-10 * ----------------------------------------------------------------------------------------------------- 23 C 1 -5.415170549297215e+00 -5.415170549297704e+00 4.89386e-13 9.30021e-11 2 8.714122959161381e+00 8.714122959161404e+00 2.30926e-14 5.22622e-11 3 -1.804082521010975e+01 -1.804082521009111e+01 1.86411e-11 2.22528e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.729236736674364e+00 -4.729236736681480e+00 7.11609e-12 3.02673e-11 2 -5.583774175450134e+00 -5.583774175445440e+00 4.69491e-12 6.10569e-11 3 -4.939087485184834e+00 -4.939087485183548e+00 1.28608e-12 1.64784e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 7.988211880911957e+00 7.988211880912065e+00 1.07470e-13 8.11120e-11 2 -3.449737936971423e+00 -3.449737936974570e+00 3.14726e-12 2.74225e-11 3 -1.067312872270920e+01 -1.067312872269042e+01 1.87814e-11 2.03775e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.730972043244645e+00 1.730972043260073e+00 1.54285e-11 1.16057e-10 2 3.994159781274531e+00 3.994159781278420e+00 3.88933e-12 8.67963e-11 3 -5.471783725922853e+00 -5.471783725922341e+00 5.11591e-13 1.39998e-09 * ----------------------------------------------------------------------------------------------------- 27 C 1 3.357220712586658e+00 3.357220712584197e+00 2.46114e-12 6.64873e-11 2 -5.124563898002006e+00 -5.124563897997295e+00 4.71090e-12 1.77334e-11 3 -1.651412147323782e+00 -1.651412147323740e+00 4.21885e-14 7.80362e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.143052585830915e+01 -1.143052585830853e+01 6.25278e-13 3.71632e-11 2 6.153347371069364e+00 6.153347371081687e+00 1.23235e-11 7.64597e-11 3 5.862617230752199e+00 5.862617230746658e+00 5.54046e-12 8.97451e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.339115365522342e+01 -1.339115365521021e+01 1.32108e-11 9.19016e-11 2 -1.882906735227743e+01 -1.882906735228796e+01 1.05267e-11 8.72760e-11 3 -1.627337506529574e-01 -1.627337506516065e-01 1.35086e-12 3.80940e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 1.637329177431171e+01 1.637329177428457e+01 2.71463e-11 2.42807e-10 2 9.584688591796644e+00 9.584688591791183e+00 5.46052e-12 5.29354e-11 3 1.734868003441520e+00 1.734868003444291e+00 2.77134e-12 4.09295e-12 ----------------------------------------------------------------------------------------------------- 31 C 1 1.834084971935178e+00 1.834084971934896e+00 2.82219e-13 1.36915e-11 2 2.696172449617183e+00 2.696172449628459e+00 1.12763e-11 4.84839e-11 3 3.231955545581359e+00 3.231955545582133e+00 7.74492e-13 6.64007e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 5.979364778032545e-01 5.979364777892615e-01 1.39930e-11 3.53296e-11 2 2.537123016467971e+00 2.537123016461121e+00 6.85052e-12 8.28813e-11 3 1.009034407199490e+01 1.009034407198964e+01 5.25802e-12 1.61503e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.42780e-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 = Pt | a0 = 3.917386054992676 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 2.644564346340710e-01 2.644564346332865e-01 7.84484e-13 1.07044e-11 2 1.485968718217955e-01 1.485968718194848e-01 2.31071e-12 5.64618e-12 3 1.768312802812363e-01 1.768312802813972e-01 1.60955e-13 1.77833e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.307499450617771e+00 2.307499450625571e+00 7.80043e-12 1.14637e-11 2 3.284543876383735e+00 3.284543876384925e+00 1.18971e-12 2.72622e-11 3 -3.075751174223229e+00 -3.075751174220944e+00 2.28528e-12 5.23936e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.916333818289148e+00 4.916333818289775e+00 6.27054e-13 1.72911e-11 2 -6.530223310966715e+00 -6.530223310964541e+00 2.17426e-12 4.08740e-12 3 1.381535854128677e+00 1.381535854133942e+00 5.26490e-12 6.52443e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -6.512046046220056e+00 -6.512046046216512e+00 3.54383e-12 3.01474e-11 2 5.937961986881739e+00 5.937961986882435e+00 6.95444e-13 7.20188e-11 3 1.162128096708860e+00 1.162128096709635e+00 7.75158e-13 3.64628e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.311540384274605e+00 2.311540384271995e+00 2.61036e-12 8.67750e-12 2 3.258236882719674e+00 3.258236882715165e+00 4.50928e-12 3.41247e-11 3 4.240796633678187e+00 4.240796633675060e+00 3.12728e-12 2.65787e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.654013861169874e+00 -1.654013861173148e+00 3.27427e-12 2.04563e-11 2 -1.295355622693189e+00 -1.295355622704118e+00 1.09288e-11 1.81570e-11 3 1.360946084796627e+00 1.360946084799080e+00 2.45381e-12 1.08114e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -5.159531111054821e+00 -5.159531111059108e+00 4.28724e-12 1.53442e-11 2 1.750254174429806e+00 1.750254174430964e+00 1.15796e-12 5.49094e-12 3 -5.342775633231486e-01 -5.342775633145569e-01 8.59168e-12 1.79523e-12 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.381469634830543e-01 4.381469634811491e-01 1.90520e-12 5.21350e-12 2 -2.067161680156583e+00 -2.067161680155720e+00 8.62421e-13 2.50489e-11 3 2.683027396372604e+00 2.683027396368194e+00 4.40981e-12 3.19793e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -2.183417859933975e+00 -2.183417859935202e+00 1.22657e-12 9.18110e-12 2 -3.306865959242407e+00 -3.306865959243751e+00 1.34381e-12 4.04254e-12 3 -6.125491949126982e-01 -6.125491949118806e-01 8.17568e-13 2.45306e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 4.532757684281549e+00 4.532757684286158e+00 4.60876e-12 2.92426e-10 * 2 4.605740897618120e+00 4.605740897617164e+00 9.56568e-13 1.55815e-10 3 -3.794567548313442e+00 -3.794567548315834e+00 2.39275e-12 7.60538e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 9.659207402476895e-01 9.659207401837658e-01 6.39236e-11 1.01912e-09 * 2 -6.548817446780764e+00 -6.548817446799438e+00 1.86740e-11 1.59499e-10 3 6.179914998863152e-01 6.179914998928738e-01 6.55864e-12 2.42386e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -1.223865769962767e+00 -1.223865769958017e+00 4.74953e-12 5.12457e-12 2 -4.607359491856556e-01 -4.607359491861001e-01 4.44422e-13 6.72163e-11 3 2.549290422540095e+00 2.549290422534355e+00 5.73941e-12 2.25486e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -5.942194618428475e-01 -5.942194618553404e-01 1.24929e-11 2.40504e-11 2 -4.222216434153610e+00 -4.222216434146556e+00 7.05391e-12 4.06911e-05 * 3 -5.666790037925443e+00 -5.666790037924788e+00 6.54587e-13 6.97487e-12 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.672152548976109e+00 -1.672152548970250e+00 5.85909e-12 7.66653e-12 2 -2.570364215562759e+00 -2.570364215562983e+00 2.24265e-13 2.73475e-11 3 2.184685585496577e+00 2.184685585497767e+00 1.18927e-12 1.83262e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 1.216919417038066e+00 1.216919417040878e+00 2.81242e-12 4.62443e-10 * 2 -1.692221602840079e+00 -1.692221602850581e+00 1.05016e-11 3.52320e-11 3 -1.430514990823524e+00 -1.430514990834100e+00 1.05767e-11 1.45348e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.115274633392437e+00 -1.115274633393811e+00 1.37401e-12 4.15091e-10 * 2 6.294878516941810e+00 6.294878516957196e+00 1.53859e-11 2.55379e-10 * 3 3.596755140444071e+00 3.596755140468158e+00 2.40870e-11 2.46149e-05 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 5.904089256321953e-01 5.904089256346916e-01 2.49634e-12 1.39462e-11 2 -2.424807450558980e+00 -2.424807450557225e+00 1.75504e-12 2.48783e-11 3 -3.158402714197133e+00 -3.158402714199775e+00 2.64189e-12 1.08460e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 4.899389152330801e+00 4.899389152334701e+00 3.89999e-12 1.97147e-10 2 -3.378081260770547e+00 -3.378081260774092e+00 3.54516e-12 1.30567e-11 3 1.432331346775167e+00 1.432331346763811e+00 1.13560e-11 1.15079e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.806456156229600e+00 2.806456156220121e+00 9.47908e-12 3.36753e-11 2 2.246374537774289e+00 2.246374537772290e+00 1.99929e-12 3.54206e-12 3 -2.292325941635814e+00 -2.292325941639415e+00 3.60112e-12 6.02141e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 4.145858422178548e-01 4.145858422096931e-01 8.16164e-12 2.09154e-11 2 3.111278942019388e+00 3.111278942024271e+00 4.88276e-12 1.91136e-12 3 3.233677105858198e+00 3.233677105856570e+00 1.62848e-12 3.52260e-11 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.168955588653389e+00 -2.168955588645055e+00 8.33422e-12 2.50795e-11 2 -2.506948768527914e+00 -2.506948768533324e+00 5.40945e-12 2.17240e-11 3 -2.377029511336826e+00 -2.377029511349305e+00 1.24789e-11 2.10520e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.954367360547659e-01 9.954367360536692e-01 1.09668e-12 1.32768e-11 2 1.520999135829932e+00 1.520999135842179e+00 1.22469e-11 4.33225e-11 3 7.306844910489410e-01 7.306844910501310e-01 1.19005e-12 7.17515e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.568691706493898e+00 -1.568691706496261e+00 2.36278e-12 2.59301e-11 2 2.448483876190788e+00 2.448483876189471e+00 1.31672e-12 1.17537e-11 3 -1.646231215088987e+00 -1.646231215093145e+00 4.15823e-12 3.61733e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.626870964546673e+00 -1.626870964545491e+00 1.18239e-12 4.19995e-11 2 1.749746942128367e-01 1.749746942145939e-01 1.75723e-12 1.39901e-10 3 -1.205136152479307e+00 -1.205136152472327e+00 6.98064e-12 1.28960e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.733142845660869e+00 -1.733142845659683e+00 1.18594e-12 2.10434e-11 2 4.477515321473799e+00 4.477515321494769e+00 2.09699e-11 4.16032e-11 3 1.158732648418796e+00 1.158732648417079e+00 1.71618e-12 2.23046e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -5.986395666918296e+00 -5.986395666876128e+00 4.21680e-11 4.80139e-05 * 2 6.925359123745499e+00 6.925359123746206e+00 7.06990e-13 7.50164e-11 3 3.959743299138033e+00 3.959743299123031e+00 1.50027e-11 6.00697e-10 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -1.261385426213944e+00 -1.261385426202513e+00 1.14313e-11 1.26418e-10 2 2.028416435436780e+00 2.028416435436521e+00 2.59348e-13 1.20608e-10 3 -9.029539970999283e-01 -9.029539971007072e-01 7.78932e-13 3.85092e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.601008734551489e+00 3.601008734544138e+00 7.35056e-12 3.25318e-11 2 -5.716727214227635e+00 -5.716727214234986e+00 7.35056e-12 2.14522e-11 3 -3.861062371949965e+00 -3.861062371944210e+00 5.75495e-12 4.52256e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 5.378825536067435e+00 5.378825536068098e+00 6.63469e-13 1.84538e-10 2 -7.997125058614972e+00 -7.997125058614494e+00 4.77840e-13 7.06306e-11 3 -1.879314128154791e+00 -1.879314128117308e+00 3.74831e-11 1.63667e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -8.988941616273127e-01 -8.988941616251308e-01 2.18192e-12 2.21313e-11 2 2.972272130050874e+00 2.972272130052019e+00 1.14442e-12 1.24776e-11 3 -2.030941546546523e+00 -2.030941546542999e+00 3.52385e-12 2.16294e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -4.638885843915909e-01 -4.638885844014591e-01 9.86822e-12 1.69760e-11 2 -1.739838162010318e+00 -1.739838162007069e+00 3.24984e-12 9.16285e-11 3 2.153504610228108e+00 2.153504610226907e+00 1.20082e-12 9.22595e-12 ----------------------------------------------------------------------------------------------------- 32 Pt 1 1.830602611087609e-01 1.830602611057665e-01 2.99441e-12 3.56341e-11 2 1.271602732761297e+00 1.271602732763469e+00 2.17204e-12 3.13369e-10 * 3 1.845186592210267e+00 1.845186592206866e+00 3.40128e-12 5.95590e-12 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 2.12728e-11 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 = C Pt | a0 = 3.6571573066656127 | (Configuration in file "config-CPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.050540882462928e+01 1.050540882463321e+01 3.92397e-12 3.78826e-11 2 7.652846916968510e+00 7.652846916959568e+00 8.94218e-12 7.11298e-11 3 9.632981754365773e+00 9.632981754354597e+00 1.11751e-11 4.28511e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -5.868908748881174e+00 -5.868908748879821e+00 1.35358e-12 1.09271e-10 2 -3.851131387573105e+00 -3.851131387569408e+00 3.69660e-12 2.57891e-11 3 -5.003795130314970e-01 -5.003795130360478e-01 4.55080e-12 1.55550e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.253557697943553e+00 -1.253557697954528e+00 1.09748e-11 8.11655e-11 2 2.089176126669202e+00 2.089176126669191e+00 1.11022e-14 8.11040e-12 3 -7.768586398363618e+00 -7.768586398365898e+00 2.27995e-12 5.57066e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 1.647949439517550e+00 1.647949439516894e+00 6.56142e-13 1.00556e-10 2 2.120426596089343e+00 2.120426596078881e+00 1.04619e-11 6.39235e-11 3 -3.596162195658215e+00 -3.596162195659141e+00 9.26370e-13 2.67089e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.850254352807512e+00 2.850254352809011e+00 1.49880e-12 2.17142e-11 2 1.456423903629743e+00 1.456423903629458e+00 2.85105e-13 1.52913e-11 3 -1.275332505637509e+00 -1.275332505632234e+00 5.27511e-12 5.46618e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -6.081629512858898e+00 -6.081629512861620e+00 2.72227e-12 4.38849e-11 2 -4.520178765172851e+00 -4.520178765183600e+00 1.07487e-11 2.18083e-11 3 1.733524591127899e-01 1.733524591142155e-01 1.42564e-12 1.98838e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.883478902450043e+00 -2.883478902436552e+00 1.34905e-11 5.83027e-11 2 4.708266945038805e+00 4.708266945039783e+00 9.78773e-13 1.09251e-10 3 3.160135593790261e+00 3.160135593788735e+00 1.52589e-12 2.14286e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -1.402082550295092e-01 -1.402082550312338e-01 1.72465e-12 3.81992e-11 2 9.080805881789946e-01 9.080805881735284e-01 5.46618e-12 7.58437e-10 * 3 -3.453018456212856e+00 -3.453018456211478e+00 1.37801e-12 1.29203e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 7.106844105944235e+00 7.106844105946764e+00 2.52864e-12 5.58744e-11 2 -4.391796517739578e+00 -4.391796517739396e+00 1.82077e-13 2.04956e-11 3 6.249984536121437e+00 6.249984536115108e+00 6.32827e-12 3.10942e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.231513641648284e+00 -2.231513641649519e+00 1.23457e-12 1.40634e-11 2 -2.105003438957048e+00 -2.105003438956935e+00 1.13687e-13 1.83542e-11 3 -2.473797082703905e-02 -2.473797082688852e-02 1.50525e-13 5.96316e-12 ----------------------------------------------------------------------------------------------------- 11 C 1 5.085933567981250e-01 5.085933568003351e-01 2.21012e-12 1.09753e-10 2 -2.973520314997719e-01 -2.973520314939777e-01 5.79425e-12 2.83480e-11 3 -5.381550568967608e-01 -5.381550569040603e-01 7.29949e-12 1.37239e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 4.847959862568167e+00 4.847959862569083e+00 9.15712e-13 3.57732e-11 2 -9.610833495707121e-01 -9.610833495731045e-01 2.39242e-12 6.10878e-12 3 2.566312028969778e+00 2.566312028970601e+00 8.23341e-13 1.35056e-09 * ----------------------------------------------------------------------------------------------------- 13 C 1 2.242134995717532e+00 2.242134995716206e+00 1.32516e-12 3.94662e-12 2 1.123272388134522e+00 1.123272388133336e+00 1.18638e-12 9.24683e-12 3 1.838416709558824e+00 1.838416709561052e+00 2.22800e-12 1.05425e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -9.122375007698327e+00 -9.122375007716313e+00 1.79856e-11 5.43068e-11 2 -4.832362334245325e+00 -4.832362334246771e+00 1.44595e-12 4.61160e-11 3 5.952100840756659e+00 5.952100840749964e+00 6.69509e-12 8.33520e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 -1.383811818976016e+00 -1.383811818978451e+00 2.43516e-12 5.22336e-11 2 -2.179918915875171e-01 -2.179918915802475e-01 7.26966e-12 1.23342e-10 3 2.422528611376121e+00 2.422528611396853e+00 2.07323e-11 8.68252e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 4.920215467364432e+00 4.920215467375124e+00 1.06919e-11 3.26512e-11 2 -1.432857978705269e+00 -1.432857978707750e+00 2.48113e-12 7.97045e-11 3 -4.751011843669770e-01 -4.751011843638316e-01 3.14537e-12 2.99983e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 3.806336725834843e+00 3.806336725833317e+00 1.52633e-12 2.36029e-11 2 3.352179270620166e+00 3.352179270615701e+00 4.46443e-12 2.79634e-11 3 4.393045624329305e-01 4.393045624275790e-01 5.35155e-12 1.30996e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -5.190427255932587e+00 -5.190427255933811e+00 1.22391e-12 1.37250e-11 2 -3.608475934366687e+00 -3.608475934361243e+00 5.44365e-12 4.08051e-11 3 -8.218256502582586e+00 -8.218256502595194e+00 1.26086e-11 4.67875e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 3.532175846594805e+00 3.532175846596235e+00 1.42997e-12 3.51505e-11 2 -1.712568670202397e+00 -1.712568670205844e+00 3.44769e-12 9.22018e-12 3 4.055094315749287e-02 4.055094315967375e-02 2.18087e-12 1.93567e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -6.002143370911214e+00 -6.002143370905377e+00 5.83711e-12 1.44729e-11 2 -2.301547540816781e+00 -2.301547540816809e+00 2.84217e-14 7.12976e-11 3 1.473692276712856e+00 1.473692276712677e+00 1.79856e-13 1.09339e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -3.012041082516614e+00 -3.012041082514930e+00 1.68443e-12 1.66116e-11 2 6.889451748322730e-01 6.889451748301633e-01 2.10976e-12 2.40964e-11 3 3.000213259076097e+00 3.000213259073830e+00 2.26663e-12 1.42362e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.123287128103580e+00 1.123287128109278e+00 5.69744e-12 1.52315e-09 * 2 -6.053740469077779e+00 -6.053740469087985e+00 1.02061e-11 3.77485e-11 3 -4.485705928996492e+00 -4.485705928982052e+00 1.44400e-11 7.83924e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 1.197664418348110e-01 1.197664418339403e-01 8.70651e-13 9.16825e-11 2 3.004042618330454e+00 3.004042618328949e+00 1.50413e-12 8.06777e-12 3 -3.048248912196494e+00 -3.048248912195338e+00 1.15641e-12 1.81894e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.801402300782150e+00 -3.801402300782900e+00 7.50067e-13 1.67661e-11 2 1.823876422553815e-01 1.823876422564913e-01 1.10986e-12 2.95947e-11 3 -4.838017807037717e-01 -4.838017807030763e-01 6.95333e-13 5.04001e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 2.795122760141142e+00 2.795122760154402e+00 1.32596e-11 6.16813e-11 2 2.467156235862828e+00 2.467156235858100e+00 4.72733e-12 5.04494e-11 3 3.588186359704770e+00 3.588186359711004e+00 6.23324e-12 7.01394e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -4.598450417659812e+00 -4.598450417677300e+00 1.74873e-11 3.48708e-11 2 -2.399346377373948e+00 -2.399346377368961e+00 4.98712e-12 3.22302e-11 3 -5.879059291121115e+00 -5.879059291117507e+00 3.60867e-12 4.58646e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 5.802473799756692e+00 5.802473799765624e+00 8.93241e-12 4.17772e-11 2 2.587593523241684e+00 2.587593523242364e+00 6.79901e-13 2.48974e-11 3 1.377435987409499e+00 1.377435987400545e+00 8.95417e-12 4.63778e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -7.014932177471300e-01 -7.014932177485512e-01 1.42120e-12 1.34942e-10 2 -2.190940889428892e+00 -2.190940889421325e+00 7.56684e-12 1.08699e-10 3 -2.426747079330027e+00 -2.426747079327853e+00 2.17382e-12 1.64772e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -8.157941321900272e-01 -8.157941321996997e-01 9.67249e-12 1.46629e-10 2 6.501715771197243e+00 6.501715771201889e+00 4.64606e-12 4.71729e-11 3 -8.866384226524662e-02 -8.866384230428213e-02 3.90355e-11 1.67237e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 1.842580557477488e+00 1.842580557478100e+00 6.11733e-13 1.20566e-11 2 3.497400797188833e+00 3.497400797182842e+00 5.99121e-12 1.52145e-11 3 -2.091717520455379e+00 -2.091717520459842e+00 4.46265e-12 4.17097e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -7.269557395519505e-02 -7.269557393878685e-02 1.64082e-11 5.24945e-10 * 2 -1.083024044514082e+00 -1.083024044512151e+00 1.93112e-12 2.78821e-11 3 2.073077021281885e+00 2.073077021281871e+00 1.37668e-14 1.05030e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -4.911727279096679e-01 -4.911727279112992e-01 1.63131e-12 3.84873e-10 * 2 -3.805128774062590e-01 -3.805128774097847e-01 3.52574e-12 5.13367e-11 3 3.654011948184181e-01 3.654011948418447e-01 2.34266e-11 1.10244e-05 * ----------------------------------------------------------------------------------------------------- * 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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 4.40264e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.40264e-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 4.40264e-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.