!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_004 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 -1.378804635116983e+00 1.45040e-12 1.25475e-11 2 -1.143841755470155e+00 -1.143841755464897e+00 5.25713e-12 1.69873e-11 3 -1.212818124253336e+00 -1.212818124249100e+00 4.23594e-12 1.25202e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 5.853815478993961e-02 5.853815479288599e-02 2.94638e-12 3.20241e-11 2 1.751036771902539e+00 1.751036771897284e+00 5.25557e-12 1.57465e-11 3 -2.271386822978074e+00 -2.271386822967130e+00 1.09437e-11 1.33046e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 9.891983820912083e+00 9.891983820911957e+00 1.26121e-13 1.89331e-10 2 2.272074256291954e+00 2.272074256285519e+00 6.43441e-12 7.20086e-11 3 -8.485792816115225e+00 -8.485792816145688e+00 3.04627e-11 2.22931e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.505686963395967e+00 -3.505686963393005e+00 2.96208e-12 4.14371e-11 2 6.886553638272321e+00 6.886553638269850e+00 2.47091e-12 3.36051e-11 3 9.919770702469926e-01 9.919770702460026e-01 9.89986e-13 1.22920e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.286950651108670e+00 -3.286950651109771e+00 1.10090e-12 5.34945e-11 2 8.056564438747836e-01 8.056564438707708e-01 4.01279e-12 4.95494e-11 3 7.502353224103587e+00 7.502353224107225e+00 3.63798e-12 2.55426e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.060785776041092e+00 -3.060785776041751e+00 6.58140e-13 1.01057e-11 2 -7.892442628023070e+00 -7.892442628012758e+00 1.03118e-11 2.63514e-11 3 8.641058117098858e+00 8.641058117107555e+00 8.69704e-12 9.76907e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -6.644404596583251e+00 -6.644404596590914e+00 7.66320e-12 1.34242e-10 2 -3.839900609094104e+00 -3.839900609100969e+00 6.86562e-12 1.23085e-10 3 -1.897383604198040e+01 -1.897383604197893e+01 1.47082e-12 1.48379e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.511870350105503e+00 -3.511870350108115e+00 2.61213e-12 4.96065e-11 2 -6.102208932418836e+00 -6.102208932419719e+00 8.83738e-13 2.03498e-06 * 3 3.854465650921577e-01 3.854465650760303e-01 1.61275e-11 4.26716e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.545623414327982e+01 -1.545623414325915e+01 2.06732e-11 1.08637e-10 2 -1.156214695185212e+01 -1.156214695183417e+01 1.79519e-11 7.97495e-11 3 -2.771871618797864e+00 -2.771871618797840e+00 2.39808e-14 1.88689e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.411098073308039e+00 -3.411098073318071e+00 1.00324e-11 9.46367e-11 2 1.548447267849377e+01 1.548447267849553e+01 1.75682e-12 5.43761e-11 3 -1.114719210452515e+01 -1.114719210452757e+01 2.42117e-12 2.23626e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.204067538443779e+00 -3.204067538429197e+00 1.45821e-11 1.44459e-10 2 -1.558631529096749e+01 -1.558631529095765e+01 9.84635e-12 1.01839e-10 3 1.277172879285710e+01 1.277172879286898e+01 1.18785e-11 1.36652e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.567554980008145e+00 -5.567554980014860e+00 6.71463e-12 2.99902e-11 2 -8.633557056619190e-02 -8.633557057851886e-02 1.23270e-11 5.94020e-11 3 3.814866298865667e+00 3.814866298853928e+00 1.17386e-11 6.60729e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 3.539757260643356e+00 3.539757260645417e+00 2.06146e-12 1.34316e-10 2 -6.352613357773105e+00 -6.352613357815408e+00 4.23030e-11 6.04405e-11 3 -2.338250547244481e+01 -2.338250547241363e+01 3.11857e-11 6.47944e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 1.486209742984984e+00 1.486209742983015e+00 1.96820e-12 2.30720e-11 2 -1.964853724613307e-01 -1.964853724660681e-01 4.73749e-12 4.76499e-11 3 -1.420302423522111e+00 -1.420302423522750e+00 6.39488e-13 2.14428e-12 ----------------------------------------------------------------------------------------------------- 15 C 1 2.671867880675232e+01 2.671867880681372e+01 6.13944e-11 6.37854e-11 2 -2.314528620732489e+00 -2.314528620735515e+00 3.02647e-12 8.24523e-11 3 2.218303935620421e+00 2.218303935624289e+00 3.86802e-12 4.10556e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -7.276873793944184e+00 -7.276873793945047e+00 8.62421e-13 7.93241e-11 2 2.277933569174559e+01 2.277933569175045e+01 4.86367e-12 1.27471e-10 3 1.426807838982069e+01 1.426807838985276e+01 3.20703e-11 4.45716e-10 * ----------------------------------------------------------------------------------------------------- 17 C 1 -9.526045505407819e+00 -9.526045505395061e+00 1.27578e-11 6.54250e-11 2 -5.100700997090120e+00 -5.100700997096393e+00 6.27232e-12 6.92051e-11 3 -3.601923540092320e+00 -3.601923540084553e+00 7.76668e-12 2.00209e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 4.092820238907634e+00 4.092820238910325e+00 2.69118e-12 1.85721e-10 2 1.657114617789005e+01 1.657114617788422e+01 5.83711e-12 1.11893e-10 3 -6.963071737928860e+00 -6.963071737913271e+00 1.55884e-11 2.41702e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 1.412643815706238e+01 1.412643815706647e+01 4.09450e-12 1.11992e-10 2 -1.031878042668876e+01 -1.031878042669461e+01 5.84244e-12 7.78950e-11 3 7.437690333159850e+00 7.437690333159553e+00 2.96652e-13 2.52484e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -9.690443527795441e+00 -9.690443527789132e+00 6.30962e-12 3.65930e-11 2 1.005049464674334e+01 1.005049464676497e+01 2.16360e-11 1.36513e-11 3 9.868233765914411e+00 9.868233765913587e+00 8.24230e-13 3.57137e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 2.586141376612592e+00 2.586141376605560e+00 7.03260e-12 3.98108e-11 2 -8.459027937700887e+00 -8.459027937682274e+00 1.86127e-11 9.54135e-11 3 5.516473428038488e+00 5.516473428037966e+00 5.21361e-13 2.59686e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 1.610462191458562e+01 1.610462191458740e+01 1.77280e-12 2.40330e-10 2 1.662087338938192e+00 1.662087338944154e+00 5.96279e-12 1.41831e-11 3 2.683367697195338e+01 2.683367697195520e+01 1.81188e-12 5.89882e-10 * ----------------------------------------------------------------------------------------------------- 23 C 1 -5.415170549297215e+00 -5.415170549297701e+00 4.86722e-13 9.29985e-11 2 8.714122959161381e+00 8.714122959161399e+00 1.77636e-14 5.22604e-11 3 -1.804082521010975e+01 -1.804082521009110e+01 1.86482e-11 2.22524e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.729236736674364e+00 -4.729236736681484e+00 7.11964e-12 3.02638e-11 2 -5.583774175450134e+00 -5.583774175445443e+00 4.69136e-12 6.10534e-11 3 -4.939087485184834e+00 -4.939087485199856e+00 1.50218e-11 9.78995e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 7.988211880911957e+00 7.988211880912070e+00 1.12799e-13 8.11120e-11 2 -3.449737936971423e+00 -3.449737936974572e+00 3.14948e-12 2.74225e-11 3 -1.067312872270920e+01 -1.067312872269041e+01 1.87867e-11 2.03778e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.730972043244645e+00 1.730972043260073e+00 1.54277e-11 1.16057e-10 2 3.994159781274531e+00 3.994159781278418e+00 3.88711e-12 8.67968e-11 3 -5.471783725922853e+00 -5.471783725922345e+00 5.08038e-13 1.39999e-09 * ----------------------------------------------------------------------------------------------------- 27 C 1 3.357220712586658e+00 3.357220712584199e+00 2.45892e-12 6.64873e-11 2 -5.124563898002006e+00 -5.124563897997297e+00 4.70912e-12 1.77360e-11 3 -1.651412147323782e+00 -1.651412147323739e+00 4.30767e-14 7.80358e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.143052585830915e+01 -1.143052585830852e+01 6.30607e-13 3.71632e-11 2 6.153347371069364e+00 6.153347371081684e+00 1.23199e-11 7.64588e-11 3 5.862617230752199e+00 5.862617230746663e+00 5.53602e-12 8.97433e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.339115365522342e+01 -1.339115365521022e+01 1.32001e-11 9.19069e-11 2 -1.882906735227743e+01 -1.882906735229439e+01 1.69571e-11 4.57767e-11 3 -1.627337506529574e-01 -1.627337506516064e-01 1.35092e-12 3.80939e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 1.637329177431171e+01 1.637329177428456e+01 2.71534e-11 2.42814e-10 2 9.584688591796644e+00 9.584688591791190e+00 5.45342e-12 5.29319e-11 3 1.734868003441520e+00 1.734868003444292e+00 2.77245e-12 4.09339e-12 ----------------------------------------------------------------------------------------------------- 31 C 1 1.834084971935178e+00 1.834084971934898e+00 2.80886e-13 1.36915e-11 2 2.696172449617183e+00 2.696172449628461e+00 1.12785e-11 4.84839e-11 3 3.231955545581359e+00 3.231955545581220e+00 1.38556e-13 2.67071e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 5.979364778032545e-01 5.979364777892612e-01 1.39934e-11 3.53294e-11 2 2.537123016467971e+00 2.537123016461119e+00 6.85185e-12 8.28813e-11 3 1.009034407199490e+01 1.009034407198965e+01 5.25091e-12 1.61512e-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 2.644564346332866e-01 7.84373e-13 1.07040e-11 2 1.485968718217955e-01 1.485968718194848e-01 2.31073e-12 5.64629e-12 3 1.768312802812363e-01 1.768312802813973e-01 1.61038e-13 1.77834e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.307499450617771e+00 2.307499450625574e+00 7.80309e-12 1.14646e-11 2 3.284543876383735e+00 3.284543876384923e+00 1.18794e-12 2.72604e-11 3 -3.075751174223229e+00 -3.075751174220942e+00 2.28706e-12 5.23928e-11 ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.916333818289148e+00 4.916333818289774e+00 6.25278e-13 1.72928e-11 2 -6.530223310966715e+00 -6.530223310964545e+00 2.16982e-12 4.08740e-12 3 1.381535854128677e+00 1.381535854133943e+00 5.26601e-12 6.52443e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -6.512046046220056e+00 -6.512046046216518e+00 3.53761e-12 3.01457e-11 2 5.937961986881739e+00 5.937961986882432e+00 6.92779e-13 7.20162e-11 3 1.162128096708860e+00 1.162128096709636e+00 7.75824e-13 3.64635e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.311540384274605e+00 2.311540384271994e+00 2.61124e-12 8.67839e-12 2 3.258236882719674e+00 3.258236882715164e+00 4.51061e-12 3.41238e-11 3 4.240796633678187e+00 4.240796633675062e+00 3.12461e-12 2.65894e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.654013861169874e+00 -1.654013861173149e+00 3.27538e-12 2.04563e-11 2 -1.295355622693189e+00 -1.295355622704119e+00 1.09295e-11 1.81579e-11 3 1.360946084796627e+00 1.360946084799079e+00 2.45270e-12 1.08169e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -5.159531111054821e+00 -5.159531111059109e+00 4.28813e-12 1.53424e-11 2 1.750254174429806e+00 1.750254174430965e+00 1.15929e-12 5.49050e-12 3 -5.342775633231486e-01 -5.342775633145571e-01 8.59146e-12 1.79445e-12 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.381469634830543e-01 4.381469634811492e-01 1.90503e-12 5.21361e-12 2 -2.067161680156583e+00 -2.067161680155720e+00 8.62865e-13 2.50497e-11 3 2.683027396372604e+00 2.683027396368195e+00 4.40892e-12 3.19802e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -2.183417859933975e+00 -2.183417859935203e+00 1.22835e-12 9.17888e-12 2 -3.306865959242407e+00 -3.306865959243749e+00 1.34248e-12 4.04476e-12 3 -6.125491949126982e-01 -6.125491949118810e-01 8.17235e-13 2.45307e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 4.532757684281549e+00 4.532757684286161e+00 4.61231e-12 2.92426e-10 * 2 4.605740897618120e+00 4.605740897617167e+00 9.53015e-13 1.55821e-10 3 -3.794567548313442e+00 -3.794567548315836e+00 2.39453e-12 7.60552e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 9.659207402476895e-01 9.659207401837663e-01 6.39232e-11 1.01912e-09 * 2 -6.548817446780764e+00 -6.548817446799442e+00 1.86784e-11 1.59496e-10 3 6.179914998863152e-01 6.179914998928743e-01 6.55909e-12 2.42386e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -1.223865769962767e+00 -1.223865769958017e+00 4.74998e-12 5.12435e-12 2 -4.607359491856556e-01 -4.607359491861003e-01 4.44700e-13 6.72161e-11 3 2.549290422540095e+00 2.549290422534354e+00 5.74030e-12 2.25500e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -5.942194618428475e-01 -5.942194618553407e-01 1.24932e-11 2.40508e-11 2 -4.222216434153610e+00 -4.222216434146555e+00 7.05569e-12 4.06911e-05 * 3 -5.666790037925443e+00 -5.666790037924791e+00 6.51923e-13 6.97842e-12 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.672152548976109e+00 -1.672152548970249e+00 5.86020e-12 7.66676e-12 2 -2.570364215562759e+00 -2.570364215562985e+00 2.26041e-13 2.73492e-11 3 2.184685585496577e+00 2.184685585497768e+00 1.19105e-12 1.83276e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 1.216919417038066e+00 1.216919417040879e+00 2.81331e-12 4.62444e-10 * 2 -1.692221602840079e+00 -1.692221602850580e+00 1.05007e-11 3.52316e-11 3 -1.430514990823524e+00 -1.430514990834101e+00 1.05775e-11 1.45348e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.115274633392437e+00 -1.115274633393812e+00 1.37468e-12 4.15092e-10 * 2 6.294878516941810e+00 6.294878516957200e+00 1.53904e-11 2.55379e-10 * 3 3.596755140444071e+00 3.596755140468157e+00 2.40852e-11 2.46149e-05 * ----------------------------------------------------------------------------------------------------- 17 Pt 1 5.904089256321953e-01 5.904089256346915e-01 2.49623e-12 1.39454e-11 2 -2.424807450558980e+00 -2.424807450557223e+00 1.75637e-12 2.48783e-11 3 -3.158402714197133e+00 -3.158402714199774e+00 2.64055e-12 1.08469e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 4.899389152330801e+00 4.899389152334699e+00 3.89822e-12 1.97149e-10 2 -3.378081260770547e+00 -3.378081260774095e+00 3.54738e-12 1.30567e-11 3 1.432331346775167e+00 1.432331346763810e+00 1.13569e-11 1.15079e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.806456156229600e+00 2.806456156220123e+00 9.47731e-12 3.36708e-11 2 2.246374537774289e+00 2.246374537772287e+00 2.00195e-12 3.54650e-12 3 -2.292325941635814e+00 -2.292325941639417e+00 3.60290e-12 6.02145e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 4.145858422178548e-01 4.145858422096934e-01 8.16136e-12 2.09154e-11 2 3.111278942019388e+00 3.111278942024273e+00 4.88454e-12 1.91269e-12 3 3.233677105858198e+00 3.233677105856568e+00 1.63025e-12 3.52260e-11 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.168955588653389e+00 -2.168955588645055e+00 8.33378e-12 2.50790e-11 2 -2.506948768527914e+00 -2.506948768533323e+00 5.40856e-12 2.17240e-11 3 -2.377029511336826e+00 -2.377029511349304e+00 1.24780e-11 2.10520e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.954367360547659e-01 9.954367360536710e-01 1.09490e-12 1.32779e-11 2 1.520999135829932e+00 1.520999135842180e+00 1.22480e-11 4.33240e-11 3 7.306844910489410e-01 7.306844910501314e-01 1.19049e-12 7.17513e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.568691706493898e+00 -1.568691706496263e+00 2.36433e-12 2.59310e-11 2 2.448483876190788e+00 2.448483876189473e+00 1.31450e-12 1.17515e-11 3 -1.646231215088987e+00 -1.646231215093144e+00 4.15779e-12 3.61733e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.626870964546673e+00 -1.626870964545492e+00 1.18150e-12 4.20002e-11 2 1.749746942128367e-01 1.749746942145939e-01 1.75715e-12 1.39901e-10 3 -1.205136152479307e+00 -1.205136152472326e+00 6.98130e-12 1.28960e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.733142845660869e+00 -1.733142845659684e+00 1.18483e-12 2.10443e-11 2 4.477515321473799e+00 4.477515321494766e+00 2.09672e-11 4.16032e-11 3 1.158732648418796e+00 1.158732648417080e+00 1.71552e-12 2.23068e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -5.986395666918296e+00 -5.986395666876126e+00 4.21698e-11 4.80139e-05 * 2 6.925359123745499e+00 6.925359123746211e+00 7.11431e-13 7.50129e-11 3 3.959743299138033e+00 3.959743299123032e+00 1.50013e-11 6.00694e-10 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -1.261385426213944e+00 -1.261385426202512e+00 1.14320e-11 1.26418e-10 2 2.028416435436780e+00 2.028416435436520e+00 2.60236e-13 1.20608e-10 3 -9.029539970999283e-01 -9.029539971007068e-01 7.78488e-13 3.85092e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.601008734551489e+00 3.601008734544140e+00 7.34834e-12 3.25335e-11 2 -5.716727214227635e+00 -5.716727214234990e+00 7.35501e-12 2.14513e-11 3 -3.861062371949965e+00 -3.861062371944208e+00 5.75673e-12 4.52247e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 5.378825536067435e+00 5.378825536068096e+00 6.60805e-13 1.84539e-10 2 -7.997125058614972e+00 -7.997125058614490e+00 4.82281e-13 7.06333e-11 3 -1.879314128154791e+00 -1.879314128117309e+00 3.74818e-11 1.63668e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -8.988941616273127e-01 -8.988941616251304e-01 2.18237e-12 2.21313e-11 2 2.972272130050874e+00 2.972272130052020e+00 1.14575e-12 1.24758e-11 3 -2.030941546546523e+00 -2.030941546543000e+00 3.52252e-12 2.16294e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -4.638885843915909e-01 -4.638885844014594e-01 9.86849e-12 1.69759e-11 2 -1.739838162010318e+00 -1.739838162007070e+00 3.24873e-12 9.16280e-11 3 2.153504610228108e+00 2.153504610226909e+00 1.19904e-12 9.22729e-12 ----------------------------------------------------------------------------------------------------- 32 Pt 1 1.830602611087609e-01 1.830602611057666e-01 2.99430e-12 3.56341e-11 2 1.271602732761297e+00 1.271602732763470e+00 2.17315e-12 3.13369e-10 * 3 1.845186592210267e+00 1.845186592206867e+00 3.40017e-12 5.95479e-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 = ----------------------- = 2.12734e-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 3.92752e-12 3.78790e-11 2 7.652846916968510e+00 7.652846916959564e+00 8.94662e-12 7.11289e-11 3 9.632981754365773e+00 9.632981754354594e+00 1.11786e-11 4.28475e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -5.868908748881174e+00 -5.868908748879825e+00 1.34914e-12 1.09273e-10 2 -3.851131387573105e+00 -3.851131387569411e+00 3.69393e-12 2.57891e-11 3 -5.003795130314970e-01 -5.003795130360481e-01 4.55114e-12 1.55550e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.253557697943553e+00 -1.253557697954527e+00 1.09741e-11 8.11655e-11 2 2.089176126669202e+00 2.089176126669190e+00 1.24345e-14 8.10996e-12 3 -7.768586398363618e+00 -7.768586398365904e+00 2.28617e-12 5.57092e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 1.647949439517550e+00 1.647949439516895e+00 6.55920e-13 1.00555e-10 2 2.120426596089343e+00 2.120426596078880e+00 1.04627e-11 6.39240e-11 3 -3.596162195658215e+00 -3.596162195659143e+00 9.28591e-13 2.67093e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.850254352807512e+00 2.850254352809015e+00 1.50280e-12 2.17160e-11 2 1.456423903629743e+00 1.456423903629457e+00 2.86215e-13 1.52907e-11 3 -1.275332505637509e+00 -1.275332505632235e+00 5.27400e-12 5.46603e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -6.081629512858898e+00 -6.081629512861624e+00 2.72582e-12 4.38831e-11 2 -4.520178765172851e+00 -4.520178765183600e+00 1.07487e-11 2.18101e-11 3 1.733524591127899e-01 1.733524591142157e-01 1.42578e-12 1.98837e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.883478902450043e+00 -2.883478902436552e+00 1.34910e-11 5.83005e-11 2 4.708266945038805e+00 4.708266945039787e+00 9.82325e-13 1.09249e-10 3 3.160135593790261e+00 3.160135593788737e+00 1.52411e-12 2.14309e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -1.402082550295092e-01 -1.402082550312339e-01 1.72468e-12 3.81993e-11 2 9.080805881789946e-01 9.080805881959082e-01 1.69136e-11 6.15468e-11 3 -3.453018456212856e+00 -3.453018456211480e+00 1.37623e-12 1.29226e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 7.106844105944235e+00 7.106844105946760e+00 2.52509e-12 5.58744e-11 2 -4.391796517739578e+00 -4.391796517739397e+00 1.80300e-13 2.04929e-11 3 6.249984536121437e+00 6.249984536115106e+00 6.33094e-12 3.10916e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.231513641648284e+00 -2.231513641649519e+00 1.23501e-12 1.40643e-11 2 -2.105003438957048e+00 -2.105003438956933e+00 1.15019e-13 1.83542e-11 3 -2.473797082703905e-02 -2.473797082688853e-02 1.50512e-13 5.96316e-12 ----------------------------------------------------------------------------------------------------- 11 C 1 5.085933567981250e-01 5.085933568003355e-01 2.21045e-12 1.09753e-10 2 -2.973520314997719e-01 -2.973520314939777e-01 5.79420e-12 2.83482e-11 3 -5.381550568967608e-01 -5.381550569040603e-01 7.29949e-12 1.37236e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 4.847959862568167e+00 4.847959862569082e+00 9.14824e-13 3.57749e-11 2 -9.610833495707121e-01 -9.610833495731052e-01 2.39309e-12 6.10878e-12 3 2.566312028969778e+00 2.566312028970604e+00 8.25562e-13 1.35056e-09 * ----------------------------------------------------------------------------------------------------- 13 C 1 2.242134995717532e+00 2.242134995716207e+00 1.32427e-12 3.94484e-12 2 1.123272388134522e+00 1.123272388133337e+00 1.18550e-12 9.24683e-12 3 1.838416709558824e+00 1.838416709561053e+00 2.22888e-12 1.05423e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -9.122375007698327e+00 -9.122375007716309e+00 1.79821e-11 5.43086e-11 2 -4.832362334245325e+00 -4.832362334246774e+00 1.44862e-12 4.61107e-11 3 5.952100840756659e+00 5.952100840749961e+00 6.69775e-12 8.33511e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 -1.383811818976016e+00 -1.383811818978452e+00 2.43605e-12 5.22331e-11 2 -2.179918915875171e-01 -2.179918915802473e-01 7.26977e-12 1.23342e-10 3 2.422528611376121e+00 2.422528611396856e+00 2.07345e-11 8.68288e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 4.920215467364432e+00 4.920215467375128e+00 1.06954e-11 3.26512e-11 2 -1.432857978705269e+00 -1.432857978707751e+00 2.48224e-12 7.97060e-11 3 -4.751011843669770e-01 -4.751011843638319e-01 3.14515e-12 2.99982e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 3.806336725834843e+00 3.806336725833315e+00 1.52811e-12 2.36025e-11 2 3.352179270620166e+00 3.352179270615704e+00 4.46221e-12 2.79625e-11 3 4.393045624329305e-01 4.393045624275791e-01 5.35139e-12 1.30999e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -5.190427255932587e+00 -5.190427255933808e+00 1.22125e-12 1.37232e-11 2 -3.608475934366687e+00 -3.608475934361241e+00 5.44542e-12 4.08056e-11 3 -8.218256502582586e+00 -8.218256502595189e+00 1.26033e-11 4.67857e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 3.532175846594805e+00 3.532175846596237e+00 1.43219e-12 3.51497e-11 2 -1.712568670202397e+00 -1.712568670205846e+00 3.44880e-12 9.22018e-12 3 4.055094315749287e-02 4.055094315967376e-02 2.18089e-12 1.93567e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -6.002143370911214e+00 -6.002143370905374e+00 5.83977e-12 1.44729e-11 2 -2.301547540816781e+00 -2.301547540816811e+00 2.97540e-14 7.13003e-11 3 1.473692276712856e+00 1.473692276712677e+00 1.78968e-13 1.09326e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -3.012041082516614e+00 -3.012041082514930e+00 1.68487e-12 1.66134e-11 2 6.889451748322730e-01 6.889451748301637e-01 2.10931e-12 2.40962e-11 3 3.000213259076097e+00 3.000213259073832e+00 2.26485e-12 1.42353e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 1.123287128103580e+00 1.123287128109279e+00 5.69855e-12 1.52315e-09 * 2 -6.053740469077779e+00 -6.053740469087985e+00 1.02061e-11 3.77547e-11 3 -4.485705928996492e+00 -4.485705928982056e+00 1.44356e-11 7.83853e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 1.197664418348110e-01 1.197664418339404e-01 8.70568e-13 9.16825e-11 2 3.004042618330454e+00 3.004042618328949e+00 1.50502e-12 8.06777e-12 3 -3.048248912196494e+00 -3.048248912195337e+00 1.15774e-12 1.81868e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.801402300782150e+00 -3.801402300782899e+00 7.48290e-13 1.67661e-11 2 1.823876422553815e-01 1.823876422564914e-01 1.10995e-12 2.95946e-11 3 -4.838017807037717e-01 -4.838017807030767e-01 6.95000e-13 5.04001e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 2.795122760141142e+00 2.795122760154400e+00 1.32583e-11 6.16800e-11 2 2.467156235862828e+00 2.467156235858102e+00 4.72600e-12 5.04512e-11 3 3.588186359704770e+00 3.588186359711006e+00 6.23546e-12 7.01386e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -4.598450417659812e+00 -4.598450417677302e+00 1.74900e-11 3.48699e-11 2 -2.399346377373948e+00 -2.399346377368963e+00 4.98490e-12 3.22293e-11 3 -5.879059291121115e+00 -5.879059291117510e+00 3.60512e-12 4.58655e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 5.802473799756692e+00 5.802473799765622e+00 8.92975e-12 4.17772e-11 2 2.587593523241684e+00 2.587593523242363e+00 6.79012e-13 2.48965e-11 3 1.377435987409499e+00 1.377435987400544e+00 8.95484e-12 4.63782e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -7.014932177471300e-01 -7.014932177485517e-01 1.42164e-12 1.34942e-10 2 -2.190940889428892e+00 -2.190940889421324e+00 7.56772e-12 1.08698e-10 3 -2.426747079330027e+00 -2.426747079327854e+00 2.17293e-12 1.64773e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -8.157941321900272e-01 -8.157941321997001e-01 9.67293e-12 1.46629e-10 2 6.501715771197243e+00 6.501715771201892e+00 4.64961e-12 4.71720e-11 3 -8.866384226524662e-02 -8.866384230428216e-02 3.90355e-11 1.67237e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 1.842580557477488e+00 1.842580557478101e+00 6.12843e-13 1.20564e-11 2 3.497400797188833e+00 3.497400797182844e+00 5.98899e-12 1.52145e-11 3 -2.091717520455379e+00 -2.091717520459843e+00 4.46354e-12 4.17102e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -7.269557395519505e-02 -7.269557393878687e-02 1.64082e-11 5.24945e-10 * 2 -1.083024044514082e+00 -1.083024044512150e+00 1.93179e-12 2.78826e-11 3 2.073077021281885e+00 2.073077021281871e+00 1.46549e-14 1.05031e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -4.911727279096679e-01 -4.911727279112996e-01 1.63164e-12 3.84873e-10 * 2 -3.805128774062590e-01 -3.805128774097851e-01 3.52612e-12 5.13364e-11 3 3.654011948184181e-01 3.654011948418445e-01 2.34264e-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.