!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 Supported species : C Si 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 = 2.71714019775 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.010238665938267e+01 1.010238665938192e+01 7.46070e-13 2.66382e-11 2 3.803722850162683e+00 3.803722850169792e+00 7.10942e-12 4.95146e-11 3 6.953136947582975e+00 6.953136947589438e+00 6.46239e-12 1.12852e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -4.706126646379531e+00 -4.706126646381208e+00 1.67777e-12 1.39053e-11 2 1.746002703118135e-01 1.746002703079651e-01 3.84845e-12 1.20098e-10 3 7.057479782510736e-01 7.057479782854147e-01 3.43411e-11 1.75045e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -2.769945989993492e+00 -2.769945989992165e+00 1.32694e-12 3.58336e-11 2 -2.287204044911459e+00 -2.287204044907189e+00 4.26947e-12 5.14779e-11 3 -9.026478074236653e+00 -9.026478074237014e+00 3.60600e-13 2.02201e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 4.098757887896851e+00 4.098757887887201e+00 9.65006e-12 1.63287e-10 2 8.463013329828444e+00 8.463013329853982e+00 2.55387e-11 4.49916e-11 3 -9.076891956386021e-01 -9.076891956399473e-01 1.34526e-12 1.07230e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 8.925879376533660e-01 8.925879376483066e-01 5.05940e-12 5.85613e-10 * 2 -2.654480885910958e-01 -2.654480886005786e-01 9.48280e-12 1.55139e-11 3 4.572898658641071e+00 4.572898658656491e+00 1.54206e-11 7.69038e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -9.339776787915408e-01 -9.339776787875821e-01 3.95872e-12 3.30327e-11 2 -5.261565383724117e+00 -5.261565383718676e+00 5.44098e-12 6.12932e-12 3 8.316867337195575e+00 8.316867337197044e+00 1.46905e-12 1.26104e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 2.194024871566322e-01 2.194024871662396e-01 9.60743e-12 1.95895e-10 2 -4.029007514056743e+00 -4.029007514058502e+00 1.75948e-12 1.82547e-11 3 -2.114989183836570e+01 -2.114989183836337e+01 2.33413e-12 5.72378e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 -6.657201481783838e+00 -6.657201481747707e+00 3.61311e-11 5.84199e-11 2 -4.628506133794274e-01 -4.628506133757072e-01 3.72025e-12 2.12317e-10 3 -8.798307285705099e-01 -8.798307285716277e-01 1.11777e-12 8.32954e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 3.519866402011145e-01 3.519866402048613e-01 3.74673e-12 1.31749e-10 2 -6.754648774665838e+00 -6.754648774670867e+00 5.02887e-12 2.81126e-11 3 2.490000495845015e+00 2.490000495838635e+00 6.38067e-12 1.48344e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.890202619338685e+00 -2.890202619336278e+00 2.40696e-12 9.07066e-11 2 2.551965611417569e+00 2.551965611426989e+00 9.41958e-12 6.39244e-11 3 -4.622966404853547e+00 -4.622966404855130e+00 1.58273e-12 7.22578e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.242962319874883e+01 -1.242962319875225e+01 3.42304e-12 4.27232e-11 2 -1.296864749010391e+01 -1.296864749009423e+01 9.68114e-12 5.56604e-11 3 3.703958729016619e+00 3.703958729020929e+00 4.30944e-12 2.19523e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 -3.818657699399077e+00 -3.818657699396313e+00 2.76357e-12 2.49569e-11 2 -3.974604956427550e-01 -3.974604956351419e-01 7.61313e-12 2.19211e-11 3 9.658336246398088e+00 9.658336246400641e+00 2.55262e-12 6.32205e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.573729918488681e+00 -5.573729918482534e+00 6.14708e-12 2.30509e-11 2 -5.469364949653641e+00 -5.469364949633557e+00 2.00835e-11 3.90497e-11 3 -1.585496015983070e+01 -1.585496015983423e+01 3.52429e-12 4.78426e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 6.024221668648836e+00 6.024221668659740e+00 1.09042e-11 1.12205e-10 2 2.578623700892754e+00 2.578623700888434e+00 4.32010e-12 2.82938e-11 3 -5.239847252652623e+00 -5.239847252651052e+00 1.57119e-12 2.66915e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 1.259768417561564e+01 1.259768417561567e+01 3.37508e-14 1.98650e-10 2 4.244912096021849e+00 4.244912096027189e+00 5.33973e-12 2.91173e-10 3 1.465214208316005e+01 1.465214208313841e+01 2.16431e-11 1.04620e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -2.122556957115649e+00 -2.122556957135809e+00 2.01594e-11 3.79914e-11 2 1.062407767486676e+01 1.062407767486447e+01 2.28972e-12 1.51292e-11 3 9.171121032033195e+00 9.171121032028319e+00 4.87610e-12 1.43933e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -3.419617519654901e+00 -3.419617519650879e+00 4.02123e-12 2.30420e-11 2 1.078477411645257e-02 1.078477412144519e-02 4.99263e-12 4.40785e-11 3 6.947939039191401e-01 6.947939039262881e-01 7.14806e-12 1.17446e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 6.917373206037172e+00 6.917373206006403e+00 3.07683e-11 1.16346e-09 * 2 1.296933175126534e+00 1.296933175107496e+00 1.90377e-11 2.74574e-10 3 -6.168280110938854e+00 -6.168280110937162e+00 1.69198e-12 1.07515e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 5.342355569859417e+00 5.342355569859806e+00 3.89022e-13 6.48566e-11 2 7.624468861005166e+00 7.624468860985484e+00 1.96820e-11 8.14575e-11 3 3.420154238323078e+00 3.420154238343414e+00 2.03357e-11 7.08531e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 1.104920359530408e+00 1.104920359535105e+00 4.69713e-12 6.34757e-11 2 -2.899156250404930e+00 -2.899156250410835e+00 5.90461e-12 7.59517e-11 3 -8.467369706984953e-01 -8.467369706868907e-01 1.16046e-11 1.28465e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -7.283458819176344e+00 -7.283458819185805e+00 9.46088e-12 5.12967e-11 2 2.668349613663171e+00 2.668349613666871e+00 3.70060e-12 1.34914e-11 3 1.448715530181498e+01 1.448715530180576e+01 9.21929e-12 1.55289e-11 ----------------------------------------------------------------------------------------------------- 22 C 1 6.314831380381686e+00 6.314831380371604e+00 1.00817e-11 4.48683e-10 * 2 4.866604478940998e+00 4.866604478972621e+00 3.16236e-11 4.55342e-11 3 1.230609137108391e+01 1.230609137110064e+01 1.67280e-11 9.12976e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -4.213925370262293e+00 -4.213925370262328e+00 3.46390e-14 3.44347e-11 2 4.155167639847870e+00 4.155167639851896e+00 4.02611e-12 2.85727e-11 3 -7.038868952848131e+00 -7.038868952851398e+00 3.26672e-12 2.15179e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 6.575365567713080e-01 6.575365567759359e-01 4.62796e-12 2.77594e-11 2 -9.324186768014647e+00 -9.324186768023143e+00 8.49631e-12 8.82920e-11 3 -8.153179849835139e+00 -8.153179849824491e+00 1.06475e-11 1.02238e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 6.212225712762271e+00 6.212225712778378e+00 1.61071e-11 1.98570e-11 2 7.997256118449458e+00 7.997256118435959e+00 1.34994e-11 3.41052e-11 3 -1.102716311359151e+01 -1.102716311359941e+01 7.90479e-12 1.16454e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 -2.560849744226341e+00 -2.560849744248017e+00 2.16756e-11 6.06124e-11 2 3.521931943309326e+00 3.521931943300931e+00 8.39551e-12 1.77907e-11 3 -4.702799863336462e+00 -4.702799863365499e+00 2.90372e-11 3.86704e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.180406926403504e-01 -4.180406926323936e-01 7.95675e-12 3.70826e-11 2 -9.544463535129022e+00 -9.544463535130193e+00 1.17062e-12 2.58105e-12 3 4.214825882767617e+00 4.214825882789126e+00 2.15090e-11 7.04032e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -8.956930443390744e+00 -8.956930443396962e+00 6.21725e-12 8.20108e-11 2 1.419359019555557e+00 1.419359019554459e+00 1.09845e-12 2.38403e-11 3 -2.663559806152600e+00 -2.663559806159908e+00 7.30793e-12 2.31846e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 1.125034030101439e+00 1.125034030087921e+00 1.35179e-11 7.42002e-10 * 2 -4.679219887120719e+00 -4.679219887090712e+00 3.00071e-11 1.09798e-10 3 3.014613898544747e+00 3.014613898523701e+00 2.10458e-11 1.46150e-10 ----------------------------------------------------------------------------------------------------- 30 C 1 2.273192710817435e+00 2.273192710828573e+00 1.11378e-11 4.23896e-11 2 -3.219784725582459e+00 -3.219784725581832e+00 6.27054e-13 6.08074e-11 3 -4.990815121718977e+00 -4.990815121719203e+00 2.26485e-13 7.07949e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 -2.461360352623077e+00 -2.461360352639561e+00 1.64846e-11 5.55858e-11 2 -2.117448280809266e+00 -2.117448280796420e+00 1.28457e-11 4.79319e-11 3 1.656101627724500e-01 1.656101627665749e-01 5.87513e-12 3.17426e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 6.981708149197142e+00 6.981708149195597e+00 1.54454e-12 8.72014e-12 2 3.678685644273628e+00 3.678685644271492e+00 2.13563e-12 3.50719e-11 3 4.745613175918910e+00 4.745613175919142e+00 2.31815e-13 4.46674e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 4.62933e-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 = Si | a0 = 3.89748287201 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -2.722780452674524e-01 -2.722780452703068e-01 2.85438e-12 3.64658e-11 2 -2.936805253441075e+00 -2.936805253445956e+00 4.88143e-12 5.41913e-11 3 -2.806932201368220e+00 -2.806932201371333e+00 3.11262e-12 1.13811e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.520255078515939e+00 1.520255078509979e+00 5.95968e-12 6.82288e-11 2 1.142756661742521e+00 1.142756661721215e+00 2.13067e-11 2.22132e-10 3 -4.202088644487826e+00 -4.202088644484113e+00 3.71347e-12 3.24569e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 2.732236636796512e+00 2.732236636789441e+00 7.07079e-12 1.18803e-10 2 -4.047522782762719e+00 -4.047522782757870e+00 4.84945e-12 6.56435e-11 3 -8.646128600101584e-01 -8.646128600089074e-01 1.25100e-12 2.10896e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -2.889720213882397e+00 -2.889720213863186e+00 1.92113e-11 1.05976e-10 2 5.400116749248184e+00 5.400116749258714e+00 1.05302e-11 1.69635e-10 3 1.842536710775285e+00 1.842536710776208e+00 9.23261e-13 1.86682e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 -9.899099286815378e-01 -9.899099286810208e-01 5.17031e-13 1.50447e-11 2 3.710259969224307e+00 3.710259969240815e+00 1.65081e-11 6.27209e-11 3 3.968265450678238e+00 3.968265450688817e+00 1.05786e-11 2.57776e-11 ----------------------------------------------------------------------------------------------------- 6 Si 1 -2.445992214036181e+00 -2.445992214033870e+00 2.31104e-12 1.27811e-10 2 9.166857410329958e-01 9.166857410361334e-01 3.13760e-12 4.64745e-11 3 -3.386499327618877e-01 -3.386499327572819e-01 4.60576e-12 3.69177e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 -2.887779733682868e+00 -2.887779733680332e+00 2.53664e-12 3.31792e-11 2 -3.494278117826821e-01 -3.494278117886497e-01 5.96762e-12 1.15138e-10 3 3.029252627795163e+00 3.029252627800733e+00 5.57021e-12 9.42975e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 -8.318955659838760e-01 -8.318955660083004e-01 2.44244e-11 3.24254e-10 2 7.924983343476526e-02 7.924983336933203e-02 6.54332e-11 2.08028e-10 3 1.805610547408661e+00 1.805610547395081e+00 1.35802e-11 1.11825e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 4.434677453571926e+00 4.434677453569435e+00 2.49045e-12 4.44653e-10 2 2.227543403862772e+00 2.227543403860606e+00 2.16582e-12 9.40736e-11 3 5.528483077464109e+00 5.528483077460814e+00 3.29514e-12 6.93845e-12 ----------------------------------------------------------------------------------------------------- 10 Si 1 -9.502209717658246e+00 -9.502209717642970e+00 1.52767e-11 4.59970e-11 2 -2.186768215302957e-01 -2.186768215137782e-01 1.65175e-11 7.59121e-11 3 -1.203809373001854e+00 -1.203809373015920e+00 1.40659e-11 9.10312e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.470257827966827e+00 -1.470257827955326e+00 1.15012e-11 3.34741e-10 2 6.729463117256143e-01 6.729463118207581e-01 9.51439e-11 4.46204e-10 3 4.228859776662159e+00 4.228859776657523e+00 4.63629e-12 1.22099e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 5.076678421464305e+00 5.076678421465507e+00 1.20171e-12 6.79647e-10 * 2 -6.024452512126389e+00 -6.024452512128652e+00 2.26308e-12 3.11369e-11 3 4.632847920552969e-01 4.632847920710522e-01 1.57552e-11 3.47551e-11 ----------------------------------------------------------------------------------------------------- 13 Si 1 3.807115374025472e+00 3.807115374021670e+00 3.80185e-12 5.26237e-11 2 -1.056443469639316e+01 -1.056443469639700e+01 3.84048e-12 7.20490e-11 3 -5.714989446180762e+00 -5.714989446158249e+00 2.25127e-11 1.69402e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 1.627969294826239e+00 1.627969294826311e+00 7.19425e-14 2.45355e-11 2 -3.299489116438042e-01 -3.299489116665710e-01 2.27668e-11 5.50720e-11 3 7.416225856613943e-01 7.416225856606758e-01 7.18425e-13 7.76240e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 5.772526438608928e-01 5.772526438127765e-01 4.81163e-11 3.39253e-10 2 4.212312470022805e+00 4.212312470019110e+00 3.69571e-12 4.60529e-11 3 8.005385122251996e-01 8.005385122439309e-01 1.87313e-11 2.29361e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 3.038237042850448e+00 3.038237042861979e+00 1.15312e-11 9.38218e-11 2 5.738988060597928e+00 5.738988060607056e+00 9.12781e-12 6.09290e-12 3 8.988024777806469e+00 8.988024777815747e+00 9.27791e-12 3.65095e-11 ----------------------------------------------------------------------------------------------------- 17 Si 1 -2.980591788278864e-01 -2.980591788298290e-01 1.94261e-12 2.42427e-11 2 2.421574948515735e+00 2.421574948507590e+00 8.14415e-12 9.73350e-11 3 2.540222188581042e+00 2.540222188590388e+00 9.34630e-12 5.42549e-10 ----------------------------------------------------------------------------------------------------- 18 Si 1 5.106972038987926e+00 5.106972038989957e+00 2.03126e-12 7.07947e-10 * 2 -1.647585179484823e+00 -1.647585179503668e+00 1.88445e-11 1.84831e-10 3 5.910208666413909e+00 5.910208666401480e+00 1.24292e-11 1.49042e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 7.407886766728750e+00 7.407886766726856e+00 1.89448e-12 1.72022e-11 2 4.809292546738405e+00 4.809292546744466e+00 6.06093e-12 2.26938e-11 3 -5.812734822070075e+00 -5.812734822076345e+00 6.26965e-12 4.51204e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 1.108856140503371e+00 1.108856140510224e+00 6.85296e-12 3.13971e-11 2 -3.053247650352224e+00 -3.053247650343763e+00 8.46123e-12 2.43348e-11 3 -3.553142059632780e+00 -3.553142059638486e+00 5.70655e-12 3.78719e-11 ----------------------------------------------------------------------------------------------------- 21 Si 1 -3.758371010812606e+00 -3.758371010799612e+00 1.29945e-11 3.75198e-08 * 2 2.143542002249017e+00 2.143542002224063e+00 2.49543e-11 6.30311e-10 * 3 3.578057199494207e-01 3.578057199401298e-01 9.29085e-12 9.98442e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 -7.733176795371072e-01 -7.733176795582722e-01 2.11651e-11 2.89873e-10 2 1.465115663853446e+00 1.465115663824884e+00 2.85618e-11 1.16767e-10 3 -2.047933690424912e+00 -2.047933690404314e+00 2.05986e-11 8.70646e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.133393481921809e-01 -1.133393481863778e-01 5.80314e-12 1.22754e-11 2 3.854018013527400e-01 3.854018013446455e-01 8.09458e-12 7.32160e-11 3 8.178939817616674e-01 8.178939817642230e-01 2.55562e-12 8.89480e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 -4.360432536235079e+00 -4.360432536232387e+00 2.69207e-12 5.46017e-11 2 9.093463851031841e-01 9.093463850932809e-01 9.90319e-12 2.12965e-10 3 -3.609370044351444e+00 -3.609370044343298e+00 8.14637e-12 1.10580e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -3.055460147260926e+00 -3.055460147255828e+00 5.09814e-12 7.88241e-11 2 8.668704562372159e-01 8.668704562665884e-01 2.93725e-11 9.91923e-11 3 -4.480424157165734e+00 -4.480424157130733e+00 3.50004e-11 8.29417e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 3.330093274024863e+00 3.330093274019459e+00 5.40368e-12 6.48095e-11 2 1.666975869470991e+00 1.666975869460541e+00 1.04501e-11 2.19167e-10 3 -3.509637095260810e+00 -3.509637095230641e+00 3.01688e-11 2.06281e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 3.417838443064690e+00 3.417838443074255e+00 9.56479e-12 1.48543e-09 * 2 1.354518756923685e+00 1.354518756954114e+00 3.04290e-11 2.94808e-10 3 1.364414349598028e+00 1.364414349184275e+00 4.13753e-10 1.50846e-09 * ----------------------------------------------------------------------------------------------------- 28 Si 1 -2.456665873865198e+00 -2.456665873864608e+00 5.90195e-13 5.05778e-11 2 1.668237682375417e+00 1.668237682381806e+00 6.38911e-12 3.15183e-11 3 1.692609356278970e+00 1.692609356270826e+00 8.14349e-12 4.54663e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 -8.369627252969707e-01 -8.369627252838227e-01 1.31480e-11 8.67778e-11 2 -2.546339794306490e+00 -2.546339794327901e+00 2.14118e-11 6.24052e-11 3 -3.847576628086436e-01 -3.847576628516472e-01 4.30036e-11 1.06104e-09 * ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.068326670201830e+00 -1.068326670193548e+00 8.28204e-12 7.73215e-11 2 -4.166599366161781e+00 -4.166599366178250e+00 1.64695e-11 3.85851e-11 3 -3.737832220799541e-01 -3.737832220879030e-01 7.94897e-12 3.00520e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 -2.219268823481155e+00 -2.219268823486575e+00 5.41966e-12 6.48837e-11 2 -3.176256052884423e+00 -3.176256052870694e+00 1.37286e-11 9.03557e-11 3 -3.238845352874828e+00 -3.238845352877386e+00 2.55884e-12 8.19775e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -2.955821368351036e+00 -2.955821368333392e+00 1.76441e-11 3.67146e-11 2 -2.730438480841870e+00 -2.730438480832130e+00 9.74021e-12 1.33392e-10 3 -1.937922556635147e+00 -1.937922556623600e+00 1.15477e-11 9.25295e-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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 8.25658e-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. MIXED STRUCTURE -- Species = C Si | a0 = 3.21096645532 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 1.126738182714309e+00 1.126738182718303e+00 3.99369e-12 6.69598e-11 2 6.950188827313386e-01 6.950188827251617e-01 6.17695e-12 1.65163e-11 3 -4.449999427318216e-01 -4.449999427298234e-01 1.99829e-12 3.37718e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 7.138261864554921e+00 7.138261864529838e+00 2.50830e-11 1.53729e-10 2 -2.161199818932767e+01 -2.161199818933241e+01 4.73577e-12 1.41352e-10 3 -1.684126076974439e+01 -1.684126076974746e+01 3.06599e-12 3.13101e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 4.653447232889145e+00 4.653447232946782e+00 5.76366e-11 6.80220e-11 2 -6.183579620356181e+00 -6.183579620367503e+00 1.13216e-11 4.54783e-11 3 -5.208101492247442e+00 -5.208101492227568e+00 1.98739e-11 1.74136e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -6.339171887896641e+00 -6.339171887905120e+00 8.47944e-12 1.89369e-11 2 -1.784290794402046e+00 -1.784290794386640e+00 1.54052e-11 2.91296e-11 3 -1.797060711243861e-01 -1.797060711335513e-01 9.16522e-12 1.30927e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -3.855304794692356e+00 -3.855304794701801e+00 9.44489e-12 2.66569e-11 2 1.719316252923069e+00 1.719316252921655e+00 1.41442e-12 6.16645e-11 3 1.112956219897664e+00 1.112956219892852e+00 4.81126e-12 9.44222e-12 ----------------------------------------------------------------------------------------------------- 6 C 1 -4.286901590250290e-01 -4.286901590222371e-01 2.79188e-12 1.50391e-10 2 -6.059681330594042e-01 -6.059681330602830e-01 8.78742e-13 1.01878e-10 3 -4.417330239253764e+00 -4.417330239263006e+00 9.24238e-12 1.38982e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 -1.181633495816121e+00 -1.181633495800398e+00 1.57236e-11 5.05676e-11 2 -1.215558358520880e+01 -1.215558358521315e+01 4.34497e-12 1.60204e-10 3 3.835275276610158e+00 3.835275276604626e+00 5.53246e-12 1.31246e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 6.938861644215469e+00 6.938861644235470e+00 2.00018e-11 4.90283e-11 2 -1.529981616673558e+01 -1.529981616673512e+01 4.60076e-13 3.73950e-10 3 1.514758960548992e+01 1.514758960556848e+01 7.85594e-11 3.26640e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 -1.259990227594467e+01 -1.259990227595574e+01 1.10703e-11 3.23706e-11 2 1.444632309715062e+01 1.444632309716116e+01 1.05338e-11 6.90381e-11 3 1.087238757749748e+00 1.087238757742731e+00 7.01705e-12 2.06694e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -7.391154132494912e+00 -7.391154132504378e+00 9.46621e-12 6.73408e-11 2 -1.292462706161819e+00 -1.292462706162500e+00 6.80123e-13 3.36142e-11 3 7.042857269170163e+00 7.042857269155244e+00 1.49196e-11 3.90532e-11 ----------------------------------------------------------------------------------------------------- 11 Si 1 -8.739477469536887e+00 -8.739477469534030e+00 2.85638e-12 9.52873e-11 2 3.480038058654546e+01 3.480038058655663e+01 1.11768e-11 8.67502e-11 3 6.239520362436189e+00 6.239520362434535e+00 1.65379e-12 1.41074e-10 ----------------------------------------------------------------------------------------------------- 12 C 1 1.161873243054812e+01 1.161873243055671e+01 8.58869e-12 1.74438e-11 2 -6.436156047885902e+00 -6.436156047875813e+00 1.00888e-11 2.11928e-11 3 -3.421586061769585e+00 -3.421586061743628e+00 2.59575e-11 5.62124e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 6.338506834140921e+00 6.338506834230603e+00 8.96820e-11 1.32359e-09 * 2 -8.151661345429763e-02 -8.151661342289748e-02 3.14001e-11 1.61174e-10 3 -9.440046422658096e+00 -9.440046422665990e+00 7.89413e-12 1.36843e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -1.960378156268531e+00 -1.960378156274940e+00 6.40954e-12 1.88767e-11 2 -6.323130278510801e+00 -6.323130278506755e+00 4.04565e-12 7.50511e-12 3 9.057635426830828e+00 9.057635426834207e+00 3.37863e-12 1.55040e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 6.445543474787482e+00 6.445543474783640e+00 3.84226e-12 2.23175e-10 2 1.209958467132717e+01 1.209958467132001e+01 7.15872e-12 9.68008e-11 3 -4.555902254781581e+00 -4.555902254782149e+00 5.67546e-13 9.76037e-11 ----------------------------------------------------------------------------------------------------- 16 C 1 4.484642460665636e+00 4.484642460665593e+00 4.35207e-14 2.00939e-10 2 8.970269111132588e-01 8.970269111034426e-01 9.81626e-12 5.53296e-11 3 -2.760327960389753e+00 -2.760327960372250e+00 1.75024e-11 5.58480e-10 * ----------------------------------------------------------------------------------------------------- 17 Si 1 2.301984008268680e+00 2.301984008234209e+00 3.44711e-11 1.55871e-11 2 -2.528516342549094e+00 -2.528516342565617e+00 1.65228e-11 7.76055e-11 3 1.309167845502459e+01 1.309167845501999e+01 4.59899e-12 9.96181e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 1.122103975533033e+00 1.122103975535339e+00 2.30660e-12 9.94616e-11 2 -1.563104692060021e+00 -1.563104692077875e+00 1.78544e-11 6.67855e-11 3 4.229375725548501e+00 4.229375725534511e+00 1.39906e-11 8.52829e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.190783759807192e+00 -1.190783759796085e+00 1.11069e-11 3.22964e-11 2 6.186241550075347e+00 6.186241550066355e+00 8.99192e-12 4.94067e-11 3 -5.268795082383093e+00 -5.268795082368442e+00 1.46514e-11 3.72582e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 7.513450985117537e-01 7.513450985106713e-01 1.08236e-12 2.78138e-11 2 3.657471972435041e+00 3.657471972444168e+00 9.12781e-12 3.10343e-11 3 -3.597324809083579e+00 -3.597324809080665e+00 2.91411e-12 8.23466e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 3.375410492762366e+00 3.375410492791194e+00 2.88276e-11 1.64464e-10 2 2.784059120885447e+00 2.784059120856139e+00 2.93081e-11 1.70051e-11 3 -5.636875352689398e+00 -5.636875352703441e+00 1.40439e-11 2.28336e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 -2.030360260789822e-03 -2.030360279230205e-03 1.84404e-11 1.21986e-10 2 5.145335406741462e+00 5.145335406735218e+00 6.24389e-12 5.17471e-11 3 2.089077932778173e-01 2.089077932627586e-01 1.50587e-11 4.38510e-11 ----------------------------------------------------------------------------------------------------- 23 C 1 -2.089418938855754e+00 -2.089418938900155e+00 4.44014e-11 1.16740e-10 2 1.302020313108881e+00 1.302020313111986e+00 3.10441e-12 1.85623e-11 3 -1.171883760347427e-01 -1.171883760442781e-01 9.53537e-12 3.92110e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 -4.493258291341347e+00 -4.493258291371630e+00 3.02833e-11 5.84031e-11 2 -1.355627488829553e+01 -1.355627488830413e+01 8.59224e-12 3.73518e-10 3 -1.134282772775155e+00 -1.134282772773557e+00 1.59828e-12 5.05588e-10 * ----------------------------------------------------------------------------------------------------- 25 Si 1 -4.044835622517103e+00 -4.044835622517447e+00 3.44613e-13 1.25048e-10 2 -7.897461303025567e+00 -7.897461303031331e+00 5.76428e-12 8.61462e-11 3 -3.131593011252511e-01 -3.131593011435653e-01 1.83142e-11 7.39529e-10 * ----------------------------------------------------------------------------------------------------- 26 Si 1 1.914459776222603e+00 1.914459776214517e+00 8.08531e-12 1.08891e-10 2 5.141417184945229e+00 5.141417184938508e+00 6.72173e-12 1.12150e-10 3 -1.081715207674348e+01 -1.081715207677072e+01 2.72404e-11 2.97662e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -9.327935004852757e+00 -9.327935004819157e+00 3.35998e-11 3.94795e-10 2 -3.171398870313242e+00 -3.171398870304393e+00 8.84937e-12 1.08036e-10 3 4.287568829382468e+00 4.287568829309039e+00 7.34284e-11 1.14182e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 -4.737838097723221e+00 -4.737838097720688e+00 2.53220e-12 2.37010e-11 2 3.023502658877160e+00 3.023502658878794e+00 1.63425e-12 2.97478e-11 3 6.212634388208484e+00 6.212634388208856e+00 3.72147e-13 1.79670e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 -2.762782220129121e+00 -2.762782220117956e+00 1.11648e-11 8.51825e-11 2 2.567666819428202e-01 2.567666819390662e-01 3.75400e-12 4.34259e-11 3 1.549226900567298e+00 1.549226900609407e+00 4.21090e-11 2.61979e-11 ----------------------------------------------------------------------------------------------------- 30 Si 1 3.767872370201307e+00 3.767872370215310e+00 1.40021e-11 4.39049e-11 2 8.328635952159830e+00 8.328635952175627e+00 1.57971e-11 3.53477e-11 3 -5.445955217822652e+00 -5.445955217827594e+00 4.94182e-12 3.04121e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 1.270169258213655e+01 1.270169258212661e+01 9.93161e-12 4.18300e-10 2 -9.040257539720418e+00 -9.040257539706650e+00 1.37685e-11 9.44294e-11 3 2.994952817812623e+00 2.994952817833627e+00 2.10036e-11 8.81433e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -3.535007760989877e+00 -3.535007760976798e+00 1.30784e-11 8.28813e-11 2 9.048414528104232e+00 9.048414528108269e+00 4.03766e-12 8.37552e-12 3 3.502576375351713e+00 3.502576375360341e+00 8.62821e-12 1.12024e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 9.08232e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.08232e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 9.08232e-09 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.