!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_001 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 -1.378804635118446e+00 -1.378804635119204e+00 7.58726e-13 8.63909e-12 2 -1.143841755470099e+00 -1.143841755478116e+00 8.01648e-12 1.31012e-10 3 -1.212818124253345e+00 -1.212818124249371e+00 3.97438e-12 7.66265e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 5.853815478995542e-02 5.853815480550054e-02 1.55451e-11 7.55094e-11 2 1.751036771902559e+00 1.751036771901887e+00 6.72351e-13 5.98099e-11 3 -2.271386822977897e+00 -2.271386822971365e+00 6.53166e-12 1.37863e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 9.891983820912198e+00 9.891983820915733e+00 3.53495e-12 1.88187e-11 2 2.272074256291845e+00 2.272074256293377e+00 1.53211e-12 2.31681e-11 3 -8.485792816115275e+00 -8.485792816127201e+00 1.19265e-11 3.37543e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.505686963396012e+00 -3.505686963408146e+00 1.21334e-11 1.22311e-10 2 6.886553638272252e+00 6.886553638253987e+00 1.82654e-11 3.62981e-11 3 9.919770702466632e-01 9.919770702302657e-01 1.63974e-11 3.58213e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.286950651108796e+00 -3.286950651106851e+00 1.94467e-12 1.40541e-10 2 8.056564438749182e-01 8.056564438883528e-01 1.34346e-11 1.15559e-11 3 7.502353224103661e+00 7.502353224104764e+00 1.10312e-12 8.83702e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.060785776041118e+00 -3.060785776025157e+00 1.59606e-11 2.75144e-11 2 -7.892442628023074e+00 -7.892442628022539e+00 5.34683e-13 3.04405e-11 3 8.641058117098966e+00 8.641058117100391e+00 1.42464e-12 1.58842e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -6.644404596583232e+00 -6.644404596582829e+00 4.03233e-13 1.24576e-11 2 -3.839900609093970e+00 -3.839900609095632e+00 1.66134e-12 1.80806e-11 3 -1.897383604198038e+01 -1.897383604197163e+01 8.75389e-12 3.42588e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 -3.511870350105524e+00 -3.511870350113875e+00 8.35110e-12 1.89719e-11 2 -6.102208932418919e+00 -6.102208932426617e+00 7.69784e-12 8.62492e-11 3 3.854465650919287e-01 3.854465650867550e-01 5.17369e-12 6.42255e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.545623414327977e+01 -1.545623414326246e+01 1.73053e-11 3.35465e-11 2 -1.156214695185248e+01 -1.156214695185035e+01 2.12452e-12 1.77529e-11 3 -2.771871618797920e+00 -2.771871618800000e+00 2.07967e-12 1.79532e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.411098073308056e+00 -3.411098073293710e+00 1.43459e-11 7.60640e-11 2 1.548447267849376e+01 1.548447267849862e+01 4.86367e-12 8.78639e-11 3 -1.114719210452509e+01 -1.114719210452970e+01 4.60432e-12 4.96350e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.204067538443578e+00 -3.204067538436951e+00 6.62626e-12 9.27289e-11 2 -1.558631529096750e+01 -1.558631529095617e+01 1.13261e-11 2.96421e-11 3 1.277172879285709e+01 1.277172879285872e+01 1.63247e-12 1.03658e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.567554980008335e+00 -5.567554980009334e+00 9.98313e-13 4.68772e-11 2 -8.633557056574120e-02 -8.633557055278800e-02 1.29532e-11 6.02090e-11 3 3.814866298865683e+00 3.814866298863683e+00 2.00018e-12 1.29118e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 3.539757260643182e+00 3.539757260621676e+00 2.15064e-11 2.93716e-11 2 -6.352613357773352e+00 -6.352613357779618e+00 6.26610e-12 1.48210e-11 3 -2.338250547244500e+01 -2.338250547245363e+01 8.62954e-12 3.22409e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 1.486209742985032e+00 1.486209742976575e+00 8.45679e-12 4.27631e-11 2 -1.964853724612358e-01 -1.964853724537058e-01 7.53003e-12 7.87181e-11 3 -1.420302423522195e+00 -1.420302423521310e+00 8.85514e-13 2.40430e-12 ----------------------------------------------------------------------------------------------------- 15 C 1 2.671867880675203e+01 2.671867880674174e+01 1.02887e-11 1.07818e-10 2 -2.314528620732316e+00 -2.314528620726802e+00 5.51426e-12 5.02953e-11 3 2.218303935620632e+00 2.218303935627727e+00 7.09521e-12 3.85962e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 -7.276873793944052e+00 -7.276873793940509e+00 3.54294e-12 3.39782e-11 2 2.277933569174546e+01 2.277933569176138e+01 1.59197e-11 2.63967e-12 3 1.426807838982080e+01 1.426807838984035e+01 1.95595e-11 2.29541e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -9.526045505407634e+00 -9.526045505406676e+00 9.57456e-13 8.88551e-11 2 -5.100700997089795e+00 -5.100700997089279e+00 5.16032e-13 4.90035e-11 3 -3.601923540092062e+00 -3.601923540086875e+00 5.18741e-12 2.18413e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 4.092820238907812e+00 4.092820238905737e+00 2.07567e-12 7.85443e-11 2 1.657114617788990e+01 1.657114617788990e+01 3.55271e-15 9.78879e-11 3 -6.963071737928709e+00 -6.963071737924476e+00 4.23306e-12 2.50493e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 1.412643815706214e+01 1.412643815706264e+01 4.99156e-13 5.98313e-11 2 -1.031878042668854e+01 -1.031878042669255e+01 4.01101e-12 4.60254e-11 3 7.437690333159828e+00 7.437690333160803e+00 9.75220e-13 8.33023e-12 ----------------------------------------------------------------------------------------------------- 20 C 1 -9.690443527795431e+00 -9.690443527795166e+00 2.64677e-13 1.84741e-11 2 1.005049464674297e+01 1.005049464674365e+01 6.76792e-13 7.20135e-12 3 9.868233765914267e+00 9.868233765903414e+00 1.08535e-11 2.11848e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 2.586141376612493e+00 2.586141376604830e+00 7.66320e-12 2.56075e-11 2 -8.459027937700897e+00 -8.459027937708962e+00 8.06466e-12 1.62910e-11 3 5.516473428038315e+00 5.516473428039607e+00 1.29230e-12 3.95790e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 1.610462191458555e+01 1.610462191457420e+01 1.13474e-11 6.67342e-11 2 1.662087338938146e+00 1.662087338940405e+00 2.25886e-12 6.25131e-11 3 2.683367697195337e+01 2.683367697194566e+01 7.71294e-12 3.33955e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -5.415170549297207e+00 -5.415170549296422e+00 7.84262e-13 1.61824e-09 * 2 8.714122959161529e+00 8.714122959151974e+00 9.55502e-12 6.79314e-11 3 -1.804082521010971e+01 -1.804082521010709e+01 2.61480e-12 5.62252e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.729236736674314e+00 -4.729236736675778e+00 1.46461e-12 5.25704e-11 2 -5.583774175450224e+00 -5.583774175437257e+00 1.29674e-11 1.82609e-11 3 -4.939087485184912e+00 -4.939087485171526e+00 1.33866e-11 5.72182e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 7.988211880911927e+00 7.988211880916042e+00 4.11493e-12 2.66382e-11 2 -3.449737936971646e+00 -3.449737936985390e+00 1.37441e-11 3.82547e-11 3 -1.067312872270917e+01 -1.067312872271567e+01 6.50680e-12 4.32703e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 1.730972043244868e+00 1.730972043228913e+00 1.59555e-11 1.39800e-10 2 3.994159781274658e+00 3.994159781273959e+00 6.99441e-13 7.23737e-11 3 -5.471783725923058e+00 -5.471783725932977e+00 9.91918e-12 2.11324e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 3.357220712586959e+00 3.357220712588672e+00 1.71285e-12 1.70644e-10 2 -5.124563898002229e+00 -5.124563898002244e+00 1.50990e-14 6.84199e-11 3 -1.651412147323698e+00 -1.651412147311534e+00 1.21643e-11 1.10572e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.143052585830949e+01 -1.143052585832203e+01 1.25375e-11 5.41629e-11 2 6.153347371069713e+00 6.153347371072324e+00 2.61124e-12 3.64233e-11 3 5.862617230752443e+00 5.862617230743916e+00 8.52740e-12 4.54223e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -1.339115365522348e+01 -1.339115365522535e+01 1.87050e-12 2.75815e-11 2 -1.882906735227750e+01 -1.882906735228131e+01 3.81561e-12 2.81482e-11 3 -1.627337506530204e-01 -1.627337506404105e-01 1.26099e-11 3.13868e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 1.637329177431188e+01 1.637329177431030e+01 1.57385e-12 2.02718e-10 2 9.584688591796708e+00 9.584688591791769e+00 4.93827e-12 3.98899e-11 3 1.734868003441635e+00 1.734868003440990e+00 6.45040e-13 2.44562e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 1.834084971935280e+00 1.834084971933582e+00 1.69798e-12 3.03868e-12 2 2.696172449617200e+00 2.696172449608132e+00 9.06786e-12 5.19407e-11 3 3.231955545581403e+00 3.231955545588623e+00 7.22000e-12 4.07687e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 5.979364778031686e-01 5.979364778063105e-01 3.14193e-12 5.61306e-10 * 2 2.537123016467961e+00 2.537123016469838e+00 1.87628e-12 9.06786e-12 3 1.009034407199489e+01 1.009034407199528e+01 3.87246e-13 9.41824e-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 = 2, direction = 1: |F_model - F_numer| error = --------------------------------- = 2.65555e-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 2.644564346340953e-01 2.644564346374506e-01 3.35521e-12 1.40007e-11 2 1.485968718218172e-01 1.485968718177236e-01 4.09361e-12 1.04013e-11 3 1.768312802812613e-01 1.768312802807645e-01 4.96797e-13 1.19837e-11 ----------------------------------------------------------------------------------------------------- 2 Pt 1 2.307499450617750e+00 2.307499450617856e+00 1.05693e-13 2.79012e-11 2 3.284543876383708e+00 3.284543876384659e+00 9.51239e-13 8.25562e-12 3 -3.075751174223231e+00 -3.075751174221438e+00 1.79323e-12 2.84794e-12 ----------------------------------------------------------------------------------------------------- 3 Pt 1 4.916333818289084e+00 4.916333818287557e+00 1.52767e-12 5.94387e-11 2 -6.530223310966643e+00 -6.530223310969880e+00 3.23741e-12 2.14584e-12 3 1.381535854128666e+00 1.381535854125095e+00 3.57092e-12 4.83407e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -6.512046046220001e+00 -6.512046046215890e+00 4.11049e-12 4.67439e-11 2 5.937961986881644e+00 5.937961986879777e+00 1.86695e-12 7.18963e-11 3 1.162128096708825e+00 1.162128096710581e+00 1.75548e-12 3.86022e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 2.311540384274596e+00 2.311540384278538e+00 3.94174e-12 1.02500e-11 2 3.258236882719664e+00 3.258236882723000e+00 3.33600e-12 4.62030e-12 3 4.240796633678182e+00 4.240796633676100e+00 2.08278e-12 3.33404e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -1.654013861169872e+00 -1.654013861168402e+00 1.47038e-12 5.64837e-12 2 -1.295355622693188e+00 -1.295355622695725e+00 2.53686e-12 5.27207e-11 3 1.360946084796625e+00 1.360946084792363e+00 4.26170e-12 5.51581e-12 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -5.159531111054832e+00 -5.159531111060445e+00 5.61240e-12 9.93516e-12 2 1.750254174429808e+00 1.750254174425356e+00 4.45199e-12 7.92766e-12 3 -5.342775633231174e-01 -5.342775633274840e-01 4.36662e-12 2.14099e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 4.381469634830502e-01 4.381469634888959e-01 5.84566e-12 4.42503e-11 2 -2.067161680156583e+00 -2.067161680150668e+00 5.91482e-12 5.10072e-11 3 2.683027396372570e+00 2.683027396380068e+00 7.49845e-12 3.96696e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -2.183417859934011e+00 -2.183417859935839e+00 1.82743e-12 1.35207e-11 2 -3.306865959242419e+00 -3.306865959242379e+00 3.99680e-14 2.13900e-11 3 -6.125491949127120e-01 -6.125491949075347e-01 5.17730e-12 1.95796e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 4.532757684281528e+00 4.532757684299240e+00 1.77121e-11 3.59419e-11 2 4.605740897618143e+00 4.605740897625344e+00 7.20046e-12 1.05178e-10 3 -3.794567548313397e+00 -3.794567548313075e+00 3.21521e-13 1.80385e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 9.659207402476000e-01 9.659207402750348e-01 2.74348e-11 1.67268e-10 2 -6.548817446780749e+00 -6.548817446775009e+00 5.74030e-12 3.80227e-10 * 3 6.179914998861840e-01 6.179914998826473e-01 3.53662e-12 8.25906e-12 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -1.223865769962706e+00 -1.223865769957162e+00 5.54401e-12 2.23166e-11 2 -4.607359491856780e-01 -4.607359491880628e-01 2.38481e-12 3.67648e-11 3 2.549290422540055e+00 2.549290422547024e+00 6.96909e-12 1.32130e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -5.942194618428326e-01 -5.942194617950791e-01 4.77535e-11 3.81933e-10 * 2 -4.222216434153638e+00 -4.222216434155079e+00 1.44063e-12 8.11715e-11 3 -5.666790037925454e+00 -5.666790037923803e+00 1.65024e-12 7.81508e-12 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.672152548976103e+00 -1.672152548980044e+00 3.94107e-12 1.90564e-10 2 -2.570364215562751e+00 -2.570364215565193e+00 2.44205e-12 3.02292e-12 3 2.184685585496586e+00 2.184685585488112e+00 8.47411e-12 1.42655e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 1.216919417038086e+00 1.216919417041401e+00 3.31490e-12 9.29574e-11 2 -1.692221602840097e+00 -1.692221602846146e+00 6.04850e-12 2.31815e-12 3 -1.430514990823536e+00 -1.430514990803420e+00 2.01159e-11 1.97860e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.115274633392420e+00 -1.115274633377094e+00 1.53257e-11 1.04564e-06 * 2 6.294878516941846e+00 6.294878516945577e+00 3.73124e-12 4.13838e-11 3 3.596755140444051e+00 3.596755140437094e+00 6.95755e-12 4.46692e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 5.904089256322007e-01 5.904089256367795e-01 4.57878e-12 1.57833e-11 2 -2.424807450558978e+00 -2.424807450558331e+00 6.47038e-13 2.62901e-11 3 -3.158402714197088e+00 -3.158402714196299e+00 7.88702e-13 2.68114e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 4.899389152330818e+00 4.899389152284092e+00 4.67262e-11 5.46372e-11 2 -3.378081260770583e+00 -3.378081260770115e+00 4.68070e-13 3.76428e-11 3 1.432331346775199e+00 1.432331346771363e+00 3.83604e-12 6.57985e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 2.806456156229591e+00 2.806456156234158e+00 4.56701e-12 1.73066e-11 2 2.246374537774306e+00 2.246374537773400e+00 9.05942e-13 1.00950e-11 3 -2.292325941635835e+00 -2.292325941635436e+00 3.99236e-13 2.20344e-11 ----------------------------------------------------------------------------------------------------- 20 Pt 1 4.145858422178751e-01 4.145858422244922e-01 6.61710e-12 1.44895e-11 2 3.111278942019354e+00 3.111278942015757e+00 3.59623e-12 1.82689e-11 3 3.233677105858173e+00 3.233677105864035e+00 5.86109e-12 2.06608e-11 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.168955588653382e+00 -2.168955588656177e+00 2.79465e-12 2.87166e-11 2 -2.506948768527952e+00 -2.506948768533018e+00 5.06573e-12 7.39213e-11 3 -2.377029511336849e+00 -2.377029511334383e+00 2.46603e-12 4.43996e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.954367360548104e-01 9.954367360546866e-01 1.23790e-13 8.59967e-11 2 1.520999135830005e+00 1.520999135825192e+00 4.81348e-12 5.14935e-11 3 7.306844910489800e-01 7.306844910370838e-01 1.18963e-11 6.92008e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.568691706493904e+00 -1.568691706499838e+00 5.93414e-12 1.93210e-10 2 2.448483876190783e+00 2.448483876189583e+00 1.19993e-12 3.65081e-11 3 -1.646231215088995e+00 -1.646231215080304e+00 8.69105e-12 2.50990e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -1.626870964546691e+00 -1.626870964546749e+00 5.79536e-14 5.70355e-11 2 1.749746942128493e-01 1.749746941987673e-01 1.40820e-11 1.30760e-10 3 -1.205136152479280e+00 -1.205136152483759e+00 4.47886e-12 3.71194e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.733142845660888e+00 -1.733142845659665e+00 1.22302e-12 9.29079e-12 2 4.477515321473851e+00 4.477515321456341e+00 1.75095e-11 5.22711e-11 3 1.158732648418844e+00 1.158732648417493e+00 1.35048e-12 7.04825e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 -5.986395666918404e+00 -5.986395666959536e+00 4.11324e-11 9.65708e-10 * 2 6.925359123745647e+00 6.925359123752174e+00 6.52722e-12 3.49925e-11 3 3.959743299138023e+00 3.959743299148351e+00 1.03282e-11 4.65134e-10 * ----------------------------------------------------------------------------------------------------- 27 Pt 1 -1.261385426213943e+00 -1.261385426223024e+00 9.08074e-12 5.01612e-11 2 2.028416435436789e+00 2.028416435429344e+00 7.44560e-12 8.97287e-11 3 -9.029539970999350e-01 -9.029539970994583e-01 4.76619e-13 4.25140e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 3.601008734551458e+00 3.601008734546549e+00 4.90896e-12 4.10409e-11 2 -5.716727214227662e+00 -5.716727214223105e+00 4.55724e-12 1.28826e-10 3 -3.861062371949948e+00 -3.861062371943297e+00 6.65068e-12 2.39580e-10 * ----------------------------------------------------------------------------------------------------- 29 Pt 1 5.378825536067616e+00 5.378825536059775e+00 7.84084e-12 1.01901e-11 2 -7.997125058615050e+00 -7.997125058625387e+00 1.03366e-11 1.96066e-10 3 -1.879314128154679e+00 -1.879314128155720e+00 1.04139e-12 9.86573e-10 * ----------------------------------------------------------------------------------------------------- 30 Pt 1 -8.988941616273096e-01 -8.988941616281880e-01 8.78408e-13 1.85765e-11 2 2.972272130050859e+00 2.972272130048268e+00 2.59170e-12 3.15357e-11 3 -2.030941546546478e+00 -2.030941546554227e+00 7.74936e-12 3.90088e-12 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -4.638885843916090e-01 -4.638885843923766e-01 7.67664e-13 6.18887e-11 2 -1.739838162010331e+00 -1.739838162006266e+00 4.06497e-12 1.34031e-11 3 2.153504610228051e+00 2.153504610228065e+00 1.42109e-14 6.91069e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 1.830602611087732e-01 1.830602611079445e-01 8.28615e-13 6.81424e-11 2 1.271602732761257e+00 1.271602732755976e+00 5.28111e-12 1.57037e-11 3 1.845186592210240e+00 1.845186592209000e+00 1.23990e-12 1.03371e-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 = 24, direction = 2: |F_model - F_numer| error = --------------------------------- = 8.04803e-11 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 = 3.51945881494 | (Configuration in file "config-CPt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 4.471694270015728e+00 4.471694270026578e+00 1.08500e-11 3.51008e-11 2 2.373703660611160e+00 2.373703660608552e+00 2.60814e-12 5.32507e-12 3 1.527575761820096e+00 1.527575761819509e+00 5.86864e-13 4.35099e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.989275690714175e+00 -3.989275690717607e+00 3.43192e-12 1.39577e-11 2 -3.050926161257336e+00 -3.050926161254720e+00 2.61524e-12 8.99192e-12 3 8.553428321180155e-02 8.553428321438417e-02 2.58261e-12 8.66966e-12 ----------------------------------------------------------------------------------------------------- 3 C 1 1.860879195896149e+00 1.860879195887310e+00 8.83982e-12 1.84177e-11 2 -1.238727467131443e+00 -1.238727467129659e+00 1.78391e-12 1.73306e-12 3 -2.917145530702482e+00 -2.917145530701359e+00 1.12266e-12 1.25118e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 5.962618778021493e-01 5.962618778048283e-01 2.67897e-12 8.35332e-12 2 -1.702860421759696e+01 -1.702860421759354e+01 3.42482e-12 6.95728e-11 3 4.845197672697292e+00 4.845197672704528e+00 7.23599e-12 5.27933e-12 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -3.791681595776196e+00 -3.791681595775702e+00 4.94271e-13 2.57994e-11 2 -3.974403634537325e+00 -3.974403634531869e+00 5.45608e-12 2.54294e-11 3 -2.304120924726539e+00 -2.304120924727941e+00 1.40199e-12 4.51150e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 2.061038363519726e+00 2.061038363523723e+00 3.99680e-12 2.66667e-11 2 -1.144317292837273e+00 -1.144317292827939e+00 9.33387e-12 3.59495e-11 3 -1.637151979777763e+00 -1.637151979770692e+00 7.07057e-12 7.53364e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 1.003958343579590e+00 1.003958343579228e+00 3.62377e-13 1.57629e-11 2 3.104451917720461e+00 3.104451917729295e+00 8.83427e-12 1.49218e-11 3 1.030976632973718e+00 1.030976632971787e+00 1.93112e-12 2.58293e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -1.431113833606074e+00 -1.431113833612231e+00 6.15641e-12 1.58638e-11 2 -1.613087297400055e+01 -1.613087297400091e+01 3.65930e-13 2.86917e-11 3 1.205146322435927e+01 1.205146322436376e+01 4.49241e-12 6.87628e-12 ----------------------------------------------------------------------------------------------------- 9 Pt 1 1.492675264671262e+00 1.492675264669464e+00 1.79767e-12 3.59246e-12 2 4.808109512590886e+00 4.808109512588519e+00 2.36700e-12 3.29345e-11 3 -4.123576870344854e+00 -4.123576870340382e+00 4.47198e-12 2.17319e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 -5.902237873517946e-01 -5.902237873499180e-01 1.87661e-12 1.20436e-11 2 2.754241781604422e-02 2.754241781606991e-02 2.56947e-14 1.91506e-11 3 3.049181187950496e+00 3.049181187949728e+00 7.68274e-13 1.03927e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -2.475296699360874e+00 -2.475296699350233e+00 1.06417e-11 1.00153e-10 2 8.385062720617562e-01 8.385062720548861e-01 6.87006e-12 1.25228e-10 3 -3.666672622532300e+00 -3.666672622527154e+00 5.14566e-12 1.28364e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 2.806506756878592e+00 2.806506756892325e+00 1.37335e-11 9.70157e-12 2 -1.474816160303581e+00 -1.474816160304042e+00 4.60298e-13 1.68243e-12 3 -2.395412109987153e+00 -2.395412109983428e+00 3.72591e-12 1.30762e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -3.427365470520853e+00 -3.427365470515770e+00 5.08305e-12 3.02425e-11 2 1.491293558610640e+01 1.491293558610860e+01 2.19558e-12 2.05720e-11 3 -1.800283997869157e+01 -1.800283997869494e+01 3.36797e-12 2.66347e-11 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -3.067471558953789e+00 -3.067471558954538e+00 7.49623e-13 1.30762e-11 2 -1.788766164434531e+00 -1.788766164434670e+00 1.38334e-13 3.26135e-11 3 8.791110247555252e+00 8.791110247558494e+00 3.24185e-12 2.17248e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 8.649088712122570e-02 8.649088711920329e-02 2.02241e-12 4.56040e-11 2 4.429430437860433e+00 4.429430437856085e+00 4.34852e-12 1.82849e-11 3 -1.327318542161738e+00 -1.327318542162548e+00 8.10019e-13 5.58527e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 1.687248322108995e+00 1.687248322112730e+00 3.73457e-12 2.11164e-11 2 -2.009542182345210e+00 -2.009542182343864e+00 1.34603e-12 5.57807e-11 3 -4.278529362680567e+00 -4.278529362671264e+00 9.30278e-12 1.73152e-10 * ----------------------------------------------------------------------------------------------------- 17 C 1 1.335322331219645e-01 1.335322331230716e-01 1.10706e-12 5.71829e-12 2 3.753143745783349e+00 3.753143745792938e+00 9.58833e-12 1.10334e-11 3 -3.771313695765436e+00 -3.771313695749865e+00 1.55711e-11 5.52816e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 2.193458419552371e-01 2.193458419651778e-01 9.94066e-12 5.51269e-11 2 4.754524594184307e-01 4.754524594237856e-01 5.35488e-12 2.08822e-11 3 -1.788222029604398e+00 -1.788222029613197e+00 8.79918e-12 5.14357e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 3.175414882796191e+00 3.175414882798139e+00 1.94778e-12 2.56395e-11 2 -2.933041504208589e-01 -2.933041504208436e-01 1.53211e-14 3.06404e-11 3 -3.643951665624966e+00 -3.643951665624124e+00 8.41993e-13 2.20042e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 2 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 3 0.000000000000000e+00 0.000000000000000e+00 0.00000e+00 0.00000e+00 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -3.824651125529552e+00 -3.824651125526128e+00 3.42437e-12 3.02374e-10 * 2 2.556653228203572e+00 2.556653228200954e+00 2.61879e-12 2.41713e-11 3 8.281235674887231e+00 8.281235674893715e+00 6.48370e-12 1.40421e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 1.426857508239597e+00 1.426857508233353e+00 6.24367e-12 4.61611e-11 2 -6.230417549693375e+00 -6.230417549720237e+00 2.68621e-11 4.82734e-11 3 3.195496579016948e+00 3.195496579012307e+00 4.64118e-12 1.13261e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.270712390506676e+00 -1.270712390507562e+00 8.85514e-13 1.86382e-11 2 3.396609706001382e+00 3.396609706001226e+00 1.56319e-13 4.04023e-11 3 -3.539931828031427e+00 -3.539931828035457e+00 4.03055e-12 4.83755e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 2.445055457387892e+00 2.445055457388018e+00 1.25677e-13 1.45670e-11 2 -2.138647732642545e-01 -2.138647732625466e-01 1.70788e-12 1.10541e-10 3 -2.492798472865071e+00 -2.492798472867219e+00 2.14806e-12 2.95293e-11 ----------------------------------------------------------------------------------------------------- 25 Pt 1 -1.213183396489399e+01 -1.213183396489361e+01 3.73035e-13 1.09708e-11 2 -3.514875974678183e+00 -3.514875974676137e+00 2.04547e-12 1.36642e-11 3 3.573612286495703e+00 3.573612286501854e+00 6.15197e-12 8.63798e-12 ----------------------------------------------------------------------------------------------------- 26 Pt 1 1.015171733281655e+01 1.015171733281641e+01 1.36779e-13 3.84528e-11 2 1.414821302757241e+01 1.414821302757237e+01 4.44089e-14 2.47358e-11 3 -8.950318363817862e-01 -8.950318363834679e-01 1.68177e-12 9.43405e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 -3.792653164772268e+00 -3.792653164776409e+00 4.14069e-12 3.35665e-11 2 3.223624350039425e+00 3.223624350039191e+00 2.34479e-13 1.03464e-11 3 -4.401097333072824e-01 -4.401097333079060e-01 6.23668e-13 2.21256e-12 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.020991207977312e+00 1.020991207966947e+00 1.03642e-11 1.16716e-11 2 4.389604336692653e-01 4.389604336680628e-01 1.20254e-12 1.95809e-11 3 4.314368311399392e+00 4.314368311395108e+00 4.28368e-12 1.26272e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 6.816313682475496e+00 6.816313682457116e+00 1.83800e-11 4.45235e-11 2 5.286855310774532e+00 5.286855310757036e+00 1.74953e-11 1.02024e-10 3 7.397422707104305e+00 7.397422707092225e+00 1.20801e-11 1.51594e-11 ----------------------------------------------------------------------------------------------------- 30 C 1 -1.431148038552084e+00 -1.431148038554097e+00 2.01328e-12 2.70866e-11 2 -4.883528621103941e+00 -4.883528621110477e+00 6.53610e-12 1.12577e-11 3 3.198806075414262e+00 3.198806075417069e+00 2.80753e-12 7.83986e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -2.651325694295043e+00 -2.651325694288576e+00 6.46638e-12 1.23492e-11 2 5.063495920228930e+00 5.063495920218426e+00 1.05036e-11 3.33200e-11 3 -2.672132676522904e+00 -2.672132676525953e+00 3.04867e-12 4.48939e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 2.418771586469720e+00 2.418771586471956e+00 2.23643e-12 3.94418e-11 2 -5.860720662853645e+00 -5.860720662845845e+00 7.80087e-12 4.60556e-11 3 -1.445720785177533e+00 -1.445720785211008e+00 3.34748e-11 1.30183e-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 dicontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = --------------------------------- = 4.53196e-11 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.65555e-10 Machine precision = 2.22045e-16 Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.65555e-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.