!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_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 = 2.932835578918457 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 5.625136755500876e-01 5.625136755804222e-01 3.03346e-11 2.70291e-10 2 1.789200363420250e+00 1.789200363393464e+00 2.67861e-11 2.42603e-10 3 -2.243144994418781e-01 -2.243144994405966e-01 1.28150e-12 1.00804e-10 ----------------------------------------------------------------------------------------------------- 2 C 1 2.052843745099271e+00 2.052843745137190e+00 3.79194e-11 1.11101e-10 2 -1.022443931488758e+00 -1.022443931452252e+00 3.65066e-11 4.76474e-11 3 -1.399039157400861e+00 -1.399039157383114e+00 1.77471e-11 6.44519e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 2.559563788321413e+00 2.559563788341690e+00 2.02776e-11 1.42962e-10 2 -4.661878683588756e-01 -4.661878683717450e-01 1.28694e-11 1.01830e-10 3 5.539761845657329e-01 5.539761846133556e-01 4.76227e-11 8.17303e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -1.789421897262331e+00 -1.789421897266625e+00 4.29368e-12 1.45131e-10 2 -3.973978595274078e-01 -3.973978595256365e-01 1.77131e-12 2.20786e-10 3 4.348062198716346e-01 4.348062198936256e-01 2.19910e-11 5.67910e-10 ----------------------------------------------------------------------------------------------------- 5 C 1 -2.606195622685663e+00 -2.606195622793365e+00 1.07702e-10 1.55767e-10 2 2.762120981407799e-02 2.762120981586095e-02 1.78296e-12 1.35870e-10 3 -1.804937027402123e+00 -1.804937027405228e+00 3.10441e-12 1.20124e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 1.482843347292091e+00 1.482843347301933e+00 9.84146e-12 6.86321e-10 2 -2.587650970313644e+00 -2.587650970257164e+00 5.64797e-11 1.24958e-11 3 -3.195337761028991e+00 -3.195337761051446e+00 2.24549e-11 1.32682e-10 ----------------------------------------------------------------------------------------------------- 7 C 1 -3.012685211760505e+00 -3.012685211750195e+00 1.03095e-11 7.69386e-10 2 1.655672100687561e+00 1.655672100668850e+00 1.87113e-11 1.48806e-10 3 5.225322259232376e+00 5.225322259191984e+00 4.03926e-11 2.06719e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -2.603090695264525e+00 -2.603090695087762e+00 1.76763e-10 1.80909e-11 2 -9.048333898301697e-02 -9.048333907431622e-02 9.12992e-11 4.95236e-10 3 3.943552749013881e+00 3.943552748906883e+00 1.06998e-10 4.10649e-10 ----------------------------------------------------------------------------------------------------- 9 C 1 -2.823629150582554e+00 -2.823629150566914e+00 1.56399e-11 6.50977e-10 2 -2.666278003166157e+00 -2.666278003154062e+00 1.20952e-11 2.71410e-10 3 -2.779925254237892e+00 -2.779925254233464e+00 4.42801e-12 1.79005e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 4.105797615810650e-01 4.105797615591997e-01 2.18652e-11 5.45100e-09 * 2 6.460251620148290e+00 6.460251620191997e+00 4.37073e-11 1.46153e-08 * 3 -2.437145079926387e+00 -2.437145079940271e+00 1.38840e-11 7.54374e-09 * ----------------------------------------------------------------------------------------------------- 11 C 1 -2.375966457045526e+00 -2.375966457095790e+00 5.02638e-11 7.43920e-10 2 -7.661515530355443e+00 -7.661515530346188e+00 9.25482e-12 7.24420e-10 3 1.885584757073160e+00 1.885584757122626e+00 4.94662e-11 4.57982e-09 * ----------------------------------------------------------------------------------------------------- 12 C 1 -4.491273862617952e+00 -4.491273862634917e+00 1.69651e-11 1.44040e-10 2 2.962250375558404e+00 2.962250375572938e+00 1.45342e-11 1.32041e-10 3 2.282496690973273e+00 2.282496690969074e+00 4.19975e-12 4.64171e-11 ----------------------------------------------------------------------------------------------------- 13 C 1 6.936400697434575e-02 6.936400698312613e-02 8.78038e-12 3.73760e-10 2 3.089160828768666e+00 3.089160828744852e+00 2.38138e-11 7.16746e-10 3 -2.047963923581264e+00 -2.047963923606598e+00 2.53340e-11 2.65911e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 5.445991587740969e+00 5.445991587752513e+00 1.15437e-11 2.42497e-10 2 2.947197750077344e+00 2.947197750070247e+00 7.09655e-12 8.48730e-11 3 -1.677839096459691e+00 -1.677839096515245e+00 5.55549e-11 1.62059e-10 ----------------------------------------------------------------------------------------------------- 15 C 1 1.038669651542699e+01 1.038669651544614e+01 1.91509e-11 2.25546e-09 * 2 -9.859542075893016e+00 -9.859542075866441e+00 2.65743e-11 3.42247e-10 3 -2.640334305798480e+00 -2.640334305849407e+00 5.09273e-11 7.23192e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -1.292494807989062e+01 -1.292494807986785e+01 2.27658e-11 5.29420e-10 2 7.702412742219553e+00 7.702412742166126e+00 5.34275e-11 2.14039e-10 3 3.430182905305310e-02 3.430182889812983e-02 1.54923e-10 5.59404e-10 ----------------------------------------------------------------------------------------------------- 17 C 1 -2.073150140801264e+00 -2.073150140818367e+00 1.71028e-11 3.47184e-10 2 -4.101210974418146e-01 -4.101210974957658e-01 5.39512e-11 2.79389e-10 3 -3.866385592066066e-01 -3.866385592135282e-01 6.92157e-12 1.14985e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 1.453213597280440e+00 1.453213597283892e+00 3.45235e-12 3.68245e-10 2 3.765415000085902e+00 3.765415000030324e+00 5.55782e-11 4.18903e-10 3 4.963309480279348e-02 4.963309477586352e-02 2.69300e-11 4.43264e-10 ----------------------------------------------------------------------------------------------------- 19 C 1 -6.110941646035056e-01 -6.110941645789544e-01 2.45512e-11 2.31356e-10 2 -2.322006148029176e+00 -2.322006148063692e+00 3.45159e-11 2.04813e-10 3 2.024275063930026e+00 2.024275063908992e+00 2.10343e-11 2.05369e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -7.260830461352503e-02 -7.260830460021724e-02 1.33078e-11 1.02052e-08 * 2 6.128532721178694e-01 6.128532720589384e-01 5.89311e-11 3.19579e-10 3 -9.096666232208782e-02 -9.096666233871757e-02 1.66298e-11 3.37853e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 -8.068774312847549e-01 -8.068774313546100e-01 6.98551e-11 1.89415e-10 2 -5.527310076916068e+00 -5.527310077031878e+00 1.15810e-10 5.79038e-10 3 -1.115999369354647e+00 -1.115999369334900e+00 1.97469e-11 5.52095e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 1.038551277848069e+01 1.038551277840793e+01 7.27667e-11 4.06285e-10 2 2.396535505539251e+00 2.396535505503178e+00 3.60734e-11 3.53881e-10 3 1.816355073344160e+00 1.816355073313747e+00 3.04134e-11 2.94631e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -1.301440713695537e+00 -1.301440713617302e+00 7.82348e-11 4.74386e-10 2 1.063695473896342e+00 1.063695473918948e+00 2.26066e-11 6.83710e-10 3 -1.042870142922315e+00 -1.042870142897037e+00 2.52780e-11 4.98260e-10 ----------------------------------------------------------------------------------------------------- 24 C 1 -3.348375008379927e-01 -3.348375008044649e-01 3.35277e-11 1.24524e-10 2 4.537006913576151e-01 4.537006913595671e-01 1.95199e-12 5.45173e-10 3 -5.459572199296623e-01 -5.459572198812127e-01 4.84496e-11 9.34979e-11 ----------------------------------------------------------------------------------------------------- 25 C 1 -6.335788973029013e-01 -6.335788973069739e-01 4.07263e-12 1.20877e-10 2 6.718835498482621e-03 6.718835617075257e-03 1.18593e-10 7.30113e-09 * 3 -2.699845737711228e+00 -2.699845737740532e+00 2.93046e-11 3.25875e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.358043011146041e+00 1.358043011174686e+00 2.86446e-11 2.90180e-09 * 2 2.360151892505056e+00 2.360151892500217e+00 4.83968e-12 1.49104e-10 3 -5.525655291109612e+00 -5.525655291070789e+00 3.88223e-11 1.08225e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 -2.926925345968399e+00 -2.926925346020937e+00 5.25380e-11 3.32305e-10 2 -2.366101855428131e+00 -2.366101855396678e+00 3.14526e-11 1.42562e-10 3 5.079876516979344e+00 5.079876516937516e+00 4.18288e-11 4.27274e-09 * ----------------------------------------------------------------------------------------------------- 28 C 1 -1.749258381527720e+00 -1.749258381369308e+00 1.58412e-10 8.90611e-10 2 -1.543028349319887e+00 -1.543028349443205e+00 1.23318e-10 6.96305e-10 3 1.609033703317818e+00 1.609033703297816e+00 2.00020e-11 2.10960e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 1.274832803408592e+00 1.274832803277872e+00 1.30720e-10 5.90295e-10 2 -1.357033775739795e+00 -1.357033775752400e+00 1.26046e-11 2.29591e-10 3 1.247717384369333e+00 1.247717384426878e+00 5.75449e-11 1.30128e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 2.616076057114331e+00 2.616076057174999e+00 6.06679e-11 5.30157e-10 2 4.714293878533115e-01 4.714293877589178e-01 9.43937e-11 3.98113e-10 3 -1.123687044280452e+00 -1.123687044187050e+00 9.34017e-11 8.92596e-10 ----------------------------------------------------------------------------------------------------- 31 C 1 6.854702537929379e-01 6.854702537310889e-01 6.18490e-11 3.82534e-10 2 -8.467232892661448e-01 -8.467232893169180e-01 5.07732e-11 1.27119e-10 3 7.178963414398459e-01 7.178963414525134e-01 1.26674e-11 1.86708e-10 ----------------------------------------------------------------------------------------------------- 32 C 1 2.393436928536010e+00 2.393436928500897e+00 3.51137e-11 3.40551e-09 * 2 1.359557120679362e+00 1.359557120667871e+00 1.14915e-11 3.09473e-10 3 3.833628264147746e+00 3.833628264170579e+00 2.28328e-11 6.34349e-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 = 16, direction = 3: |F_model - F_numer| error = ----------------------- = 4.51647e-09 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 = 3.9824066162109375 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -8.356421362021372e-01 -8.356421361922513e-01 9.88598e-12 4.45525e-10 2 -1.731466483008505e+00 -1.731466483005298e+00 3.20677e-12 1.08559e-10 3 -1.072463734076987e+00 -1.072463734113794e+00 3.68072e-11 9.25495e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 1.606161543914344e+00 1.606161543940264e+00 2.59202e-11 1.07976e-10 2 2.459789949705544e+00 2.459789949734742e+00 2.91975e-11 5.69642e-11 3 -7.368772098108183e-01 -7.368772098122325e-01 1.41420e-12 2.31198e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 1.242678621459790e+00 1.242678621443266e+00 1.65246e-11 1.19005e-10 2 -1.350182384710251e+00 -1.350182384659075e+00 5.11762e-11 1.61893e-10 3 -1.827474238625565e+00 -1.827474238636190e+00 1.06248e-11 6.56557e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -5.628384661550072e-01 -5.628384661574121e-01 2.40485e-12 6.24530e-10 2 1.104046399426262e+00 1.104046399416023e+00 1.02389e-11 1.21951e-09 3 2.294588182493511e+00 2.294588182445873e+00 4.76379e-11 2.79373e-10 ----------------------------------------------------------------------------------------------------- 5 Si 1 -1.726383314020539e-01 -1.726383314342945e-01 3.22406e-11 4.23331e-11 2 5.488222866309099e-01 5.488222865615087e-01 6.94013e-11 1.47604e-08 * 3 7.695187319595606e-01 7.695187319426759e-01 1.68846e-11 1.55307e-10 ----------------------------------------------------------------------------------------------------- 6 Si 1 -8.059157757816813e-01 -8.059157758358277e-01 5.41465e-11 5.64052e-11 2 3.953883561626358e-01 3.953883561609409e-01 1.69498e-12 1.05216e-11 3 1.113898234418485e+00 1.113898234396645e+00 2.18399e-11 6.71670e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -4.657106900525940e-01 -4.657106900772814e-01 2.46874e-11 9.55886e-11 2 3.989208232877315e-01 3.989208232889732e-01 1.24167e-12 3.39255e-11 3 3.066162933278159e-01 3.066162933432112e-01 1.53954e-11 1.00086e-09 ----------------------------------------------------------------------------------------------------- 8 Si 1 -1.006363351895550e+00 -1.006363351924420e+00 2.88696e-11 2.24822e-09 * 2 1.397936958353271e+00 1.397936958287996e+00 6.52758e-11 3.02378e-10 3 8.783958694772167e-01 8.783958694953299e-01 1.81132e-11 1.07347e-09 ----------------------------------------------------------------------------------------------------- 9 Si 1 -1.378733380371046e-01 -1.378733380455369e-01 8.43239e-12 1.32079e-10 2 -1.089006625486706e+00 -1.089006625430854e+00 5.58524e-11 1.45278e-10 3 -1.131475302877663e+00 -1.131475302808027e+00 6.96367e-11 9.28533e-11 ----------------------------------------------------------------------------------------------------- 10 Si 1 2.192967092858812e+00 2.192967092836423e+00 2.23888e-11 3.73046e-10 2 1.223257987823083e+00 1.223257987861254e+00 3.81708e-11 3.03727e-10 3 -1.344142900816365e+00 -1.344142900802016e+00 1.43487e-11 5.88744e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 6.665972150052874e+00 6.665972149995922e+00 5.69518e-11 5.98330e-11 2 -1.993795059345197e+00 -1.993795059283672e+00 6.15252e-11 2.85373e-10 3 -2.532393580085577e-01 -2.532393579317320e-01 7.68257e-11 1.66732e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 -2.332777812713972e+00 -2.332777812771563e+00 5.75913e-11 3.66001e-11 2 3.238918157466148e+00 3.238918157452239e+00 1.39089e-11 5.13456e-11 3 1.750988226987677e+00 1.750988226995362e+00 7.68474e-12 4.02214e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 -9.979940213119280e-01 -9.979940213477916e-01 3.58635e-11 5.96181e-11 2 -5.825372757225742e-01 -5.825372757084621e-01 1.41120e-11 2.51243e-11 3 -4.839895419662402e-01 -4.839895419403976e-01 2.58426e-11 1.41596e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -8.084957633205554e-01 -8.084957633214959e-01 9.40470e-13 9.28890e-12 2 -3.179452098265413e-01 -3.179452098397604e-01 1.32191e-11 2.93235e-10 3 4.619956795627168e-01 4.619956795554634e-01 7.25336e-12 1.02332e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.171027139188291e+00 1.171027139096645e+00 9.16458e-11 2.63965e-10 2 -2.922000418462623e+00 -2.922000418457360e+00 5.26290e-12 6.36872e-10 3 8.932064695374494e-01 8.932064694536507e-01 8.37987e-11 2.06083e-10 ----------------------------------------------------------------------------------------------------- 16 Si 1 -3.134413300542424e+00 -3.134413300582388e+00 3.99636e-11 5.33170e-10 2 2.141065757828235e+00 2.141065757833777e+00 5.54179e-12 2.73291e-10 3 -3.577712827051287e+00 -3.577712827019717e+00 3.15699e-11 8.41990e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 -2.126681585327253e+00 -2.126681585289372e+00 3.78813e-11 1.86410e-10 2 3.495359891405505e-01 3.495359891248510e-01 1.56996e-11 1.08664e-08 * 3 1.554094488519264e+00 1.554094488461681e+00 5.75828e-11 6.63727e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 -4.731502257935749e-01 -4.731502257640470e-01 2.95279e-11 2.27041e-10 2 2.534598018895661e-01 2.534598018908310e-01 1.26493e-12 5.74756e-10 3 -2.386107272256957e+00 -2.386107272235252e+00 2.17057e-11 3.18273e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -8.885553577586518e-01 -8.885553577420794e-01 1.65724e-11 1.31961e-10 2 1.488429442968924e+00 1.488429442976824e+00 7.89968e-12 1.73141e-10 3 6.011294617538491e-01 6.011294617473488e-01 6.50024e-12 6.68148e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 8.675290263132422e-02 8.675290261668968e-02 1.46345e-11 2.16929e-09 * 2 3.747065019843586e-01 3.747065019740163e-01 1.03423e-11 1.24046e-10 3 -5.532238516455938e-01 -5.532238516425856e-01 3.00826e-12 2.59397e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 2.495871623798914e+00 2.495871623745850e+00 5.30633e-11 6.90838e-11 2 -1.080457447664275e+00 -1.080457447675360e+00 1.10856e-11 4.93412e-10 3 -3.319720079748822e-01 -3.319720079879762e-01 1.30940e-11 3.00606e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 1.082831995860179e+00 1.082831995900919e+00 4.07403e-11 3.65532e-11 2 2.989747688456894e+00 2.989747688423675e+00 3.32183e-11 2.41763e-10 3 -1.197059725627220e+00 -1.197059725632253e+00 5.03264e-12 4.38592e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 -2.384804875254596e-01 -2.384804875188172e-01 6.64244e-12 9.55307e-11 2 2.336318504454540e-01 2.336318504435593e-01 1.89471e-12 1.71339e-09 * 3 3.480399725776149e-01 3.480399725733035e-01 4.31138e-12 5.71834e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 4.089240708602015e-01 4.089240708485172e-01 1.16844e-11 3.75658e-10 2 1.022252906877637e+00 1.022252906867963e+00 9.67426e-12 4.08132e-10 3 1.381749668220663e+00 1.381749668235718e+00 1.50555e-11 2.55539e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -2.968045310309978e+00 -2.968045310320701e+00 1.07225e-11 1.19190e-10 2 -3.073324016476094e+00 -3.073324016437199e+00 3.88956e-11 6.14128e-10 3 2.459394401502710e+00 2.459394401499227e+00 3.48255e-12 1.59718e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 1.438825843027277e+00 1.438825843130569e+00 1.03292e-10 3.16862e-08 * 2 6.476152111274360e-01 6.476152113657655e-01 2.38329e-10 1.30020e-10 3 -1.275584275575887e+00 -1.275584275638336e+00 6.24485e-11 1.54765e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 -7.799801702971920e-02 -7.799801704898104e-02 1.92618e-11 4.51532e-10 2 -1.680666856652740e+00 -1.680666856699330e+00 4.65896e-11 2.70588e-10 3 1.599762108057682e+00 1.599762108060517e+00 2.83529e-12 8.72067e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 3.750227087049542e-01 3.750227087339996e-01 2.90454e-11 1.98377e-10 2 -1.854912264092028e-01 -1.854912263944856e-01 1.47173e-11 3.50734e-10 3 4.034975721884720e-01 4.034975722532929e-01 6.48209e-11 3.75840e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 -3.995377682170843e+00 -3.995377681961548e+00 2.09295e-10 3.55413e-10 2 -4.678398349637322e+00 -4.678398349541847e+00 9.54756e-11 4.22019e-10 3 -2.764262806531265e+00 -2.764262806527215e+00 4.05009e-12 1.77723e-08 * ----------------------------------------------------------------------------------------------------- 30 Si 1 3.732242348118626e+00 3.732242348227966e+00 1.09340e-10 9.71018e-10 2 1.602861868462367e+00 1.602861868437813e+00 2.45541e-11 4.29331e-10 3 9.741555507417552e-01 9.741555508734427e-01 1.31688e-10 4.96422e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 5.209125018082503e-01 5.209125018033779e-01 4.87244e-12 4.19317e-11 2 -2.322820032868219e+00 -2.322820032823280e+00 4.49396e-11 3.40227e-09 * 3 3.316030706946336e-01 3.316030707070148e-01 1.23812e-11 8.11072e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -9.912388889533510e-01 -9.912388889570510e-01 3.70004e-12 2.41604e-10 2 1.137703448233243e+00 1.137703448243520e+00 1.02773e-11 7.50267e-10 3 8.129510708242157e-01 8.129510708147921e-01 9.42357e-12 8.21655e-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 discontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 3.68011e-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 = 3.493736028012245 | (Configuration in file "config-CSi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 3.558748976042898e+00 3.558748976052743e+00 9.84546e-12 8.91076e-10 2 4.487475684913876e-01 4.487475684963573e-01 4.96964e-12 1.14599e-10 3 2.446909864823430e+00 2.446909864817475e+00 5.95524e-12 7.45075e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 8.265106814541161e-01 8.265106814482104e-01 5.90572e-12 3.74445e-12 2 6.980119530313026e-01 6.980119530194473e-01 1.18553e-11 1.96808e-10 3 1.579908254412562e+00 1.579908254408681e+00 3.88156e-12 6.02498e-09 * ----------------------------------------------------------------------------------------------------- 3 Si 1 -3.550436598781483e+00 -3.550436598730926e+00 5.05564e-11 2.14529e-10 2 -2.391541422435298e+00 -2.391541422384734e+00 5.05631e-11 4.02139e-10 3 -1.128202874925568e+00 -1.128202874910859e+00 1.47091e-11 4.71216e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -7.084877409868816e-01 -7.084877409924484e-01 5.56677e-12 1.50126e-10 2 2.326277603104402e+00 2.326277603103169e+00 1.23324e-12 1.55265e-10 3 1.886326316063379e-01 1.886326316174128e-01 1.10749e-11 4.55716e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.504019219293848e+00 1.504019219309556e+00 1.57074e-11 3.52895e-10 2 -2.530241637870316e+00 -2.530241637835363e+00 3.49525e-11 8.06575e-10 3 -3.984844178823044e+00 -3.984844178817889e+00 5.15499e-12 1.54079e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 2.099719158181235e+00 2.099719158132270e+00 4.89648e-11 1.77175e-10 2 -1.496303806434483e+00 -1.496303806463997e+00 2.95135e-11 4.74369e-10 3 -1.958447801709685e+00 -1.958447801735120e+00 2.54350e-11 6.95437e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -5.395971482058162e+00 -5.395971482068118e+00 9.95648e-12 1.34205e-10 2 3.525048561330177e+00 3.525048561335154e+00 4.97735e-12 1.74682e-10 3 -4.507110698042427e-01 -4.507110698106705e-01 6.42780e-12 1.10402e-11 ----------------------------------------------------------------------------------------------------- 8 Si 1 -2.209472605928682e+00 -2.209472605857866e+00 7.08154e-11 6.65441e-10 2 -8.300467004656596e+00 -8.300467004683867e+00 2.72706e-11 1.28378e-09 3 4.113563061647482e+00 4.113563061668981e+00 2.14992e-11 7.12383e-10 ----------------------------------------------------------------------------------------------------- 9 Si 1 2.246565682912469e+00 2.246565682851279e+00 6.11897e-11 2.10048e-10 2 -1.616748652276711e+00 -1.616748652247957e+00 2.87539e-11 2.03357e-10 3 7.849780411604412e-01 7.849780411526153e-01 7.82596e-12 5.82332e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.183306842469949e-01 -1.183306842727387e-01 2.57438e-11 1.52631e-10 2 -1.628926497550355e+00 -1.628926497549096e+00 1.25921e-12 1.15967e-10 3 1.296046604442757e+00 1.296046604430894e+00 1.18625e-11 3.76880e-10 ----------------------------------------------------------------------------------------------------- 11 C 1 -1.545662106074738e+00 -1.545662106104811e+00 3.00731e-11 1.40377e-10 2 1.108101208045837e+00 1.108101208041378e+00 4.45888e-12 3.16550e-10 3 -3.545576322260220e+00 -3.545576322230573e+00 2.96470e-11 2.82252e-09 * ----------------------------------------------------------------------------------------------------- 12 Si 1 2.014385470510117e+00 2.014385470519392e+00 9.27436e-12 7.11626e-11 2 2.002815039609180e-01 2.002815039657208e-01 4.80274e-12 1.46810e-11 3 8.856593534574868e-01 8.856593534396262e-01 1.78606e-11 1.54146e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 -4.079191180874904e+00 -4.079191180865612e+00 9.29212e-12 2.64849e-10 2 3.885411749106185e+00 3.885411749154050e+00 4.78648e-11 6.80123e-09 * 3 -6.366677594726055e+00 -6.366677594690149e+00 3.59064e-11 1.22944e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 -4.739428949067637e-01 -4.739428949336421e-01 2.68784e-11 1.29657e-09 2 -1.116956372547255e+00 -1.116956372555923e+00 8.66796e-12 6.10898e-11 3 5.143606948052321e-01 5.143606948026591e-01 2.57294e-12 5.68845e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 1.162860482416070e+01 1.162860482392490e+01 2.35797e-10 1.64574e-09 * 2 3.833783160554162e+00 3.833783160421935e+00 1.32227e-10 6.95489e-10 3 -9.165345551406964e-01 -9.165345551785737e-01 3.78774e-11 3.26996e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -9.870678516810325e-01 -9.870678516356064e-01 4.54261e-11 5.73485e-10 2 -1.047840090552873e+00 -1.047840090516891e+00 3.59817e-11 4.04927e-10 3 1.587106480545516e+00 1.587106480500769e+00 4.47469e-11 3.17315e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 -2.218954760530965e+00 -2.218954760528214e+00 2.75024e-12 2.27999e-10 2 -4.526377233411794e-01 -4.526377233367449e-01 4.43445e-12 2.78610e-09 * 3 7.602613968620350e-01 7.602613968457106e-01 1.63244e-11 1.28996e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 -2.556610585691844e-02 -2.556610590565231e-02 4.87339e-11 2.40513e-10 2 -1.709263319280792e+00 -1.709263319258428e+00 2.23646e-11 2.02800e-10 3 7.733544070386986e-01 7.733544070232115e-01 1.54872e-11 3.87869e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 1.438545319201165e+00 1.438545319166606e+00 3.45584e-11 2.26613e-10 2 -3.286487703645300e+00 -3.286487703654276e+00 8.97638e-12 4.25571e-11 3 1.667395347662829e+00 1.667395347661853e+00 9.75442e-13 4.26886e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 -2.254006683172092e+00 -2.254006683202509e+00 3.04174e-11 2.98425e-10 2 2.835402973770789e-01 2.835402973028083e-01 7.42705e-11 4.48604e-10 3 -1.796169124032005e+00 -1.796169123996369e+00 3.56362e-11 1.20631e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 1.870928486561590e-01 1.870928487209668e-01 6.48078e-11 2.44998e-10 2 4.902166926145915e-01 4.902166926161778e-01 1.58634e-12 8.94039e-11 3 -1.545357943137647e+00 -1.545357943163041e+00 2.53935e-11 1.46950e-10 ----------------------------------------------------------------------------------------------------- 22 C 1 8.682408991066309e-01 8.682408991342730e-01 2.76421e-11 2.08801e-10 2 1.661196953766447e+00 1.661196953708737e+00 5.77107e-11 1.97542e-10 3 3.120225550308962e+00 3.120225550269135e+00 3.98264e-11 2.27955e-09 * ----------------------------------------------------------------------------------------------------- 23 C 1 -2.218246635109890e+00 -2.218246635113025e+00 3.13527e-12 2.55309e-10 2 2.321491636595771e+00 2.321491636642051e+00 4.62799e-11 3.67470e-10 3 -1.470755549936390e+00 -1.470755549925069e+00 1.13216e-11 3.74791e-11 ----------------------------------------------------------------------------------------------------- 24 Si 1 1.731986593251234e-01 1.731986593194892e-01 5.63422e-12 1.75538e-11 2 -1.307513440941795e+00 -1.307513440884805e+00 5.69900e-11 6.76069e-10 3 2.253424064202669e-01 2.253424064177268e-01 2.54008e-12 4.81446e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 -3.342630135102352e-01 -3.342630135492495e-01 3.90143e-11 4.52515e-11 2 2.690111896955050e-02 2.690111895755461e-02 1.19959e-11 8.25714e-10 3 1.252504569353829e+00 1.252504569375044e+00 2.12144e-11 6.27095e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 1.907790645159340e-01 1.907790645120448e-01 3.88917e-12 7.71419e-11 2 -1.085280167767754e+00 -1.085280167738030e+00 2.97242e-11 1.82351e-10 3 -1.322751473573385e+00 -1.322751473578229e+00 4.84413e-12 1.57099e-10 ----------------------------------------------------------------------------------------------------- 27 C 1 2.333167134138836e-02 2.333167138843237e-02 4.70440e-11 6.05972e-10 2 8.446183465972985e-01 8.446183467249467e-01 1.27648e-10 1.86023e-10 3 1.661274118965066e+00 1.661274118911730e+00 5.33367e-11 1.19960e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 2.007658235958290e+00 2.007658235930147e+00 2.81433e-11 8.50542e-11 2 -1.479707946064879e+00 -1.479707946054259e+00 1.06199e-11 2.26845e-10 3 -1.949487557814483e+00 -1.949487557718550e+00 9.59333e-11 1.22890e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 -3.341121476394142e+00 -3.341121476398193e+00 4.05054e-12 5.95447e-10 2 7.982397995303312e+00 7.982397995347178e+00 4.38662e-11 3.21645e-10 3 3.742237835537219e+00 3.742237835531650e+00 5.56843e-12 5.32484e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -8.054512993423887e-01 -8.054512992894699e-01 5.29188e-11 7.76931e-11 2 -3.857995062967606e-02 -3.857995058069737e-02 4.89787e-11 1.82952e-10 3 -2.565825169244267e+00 -2.565825169196709e+00 4.75580e-11 1.79447e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 3.234344653362245e+00 3.234344653346923e+00 1.53220e-11 1.25666e-10 2 -3.152900117743618e+00 -3.152900117786787e+00 4.31690e-11 2.02334e-10 3 -3.378374362296440e-01 -3.378374362418264e-01 1.21824e-11 2.09067e-10 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.735572244566045e+00 -1.735572244578926e+00 1.28815e-11 4.47790e-10 2 3.005369504890459e+00 3.005369504905038e+00 1.45790e-11 3.20077e-11 3 2.739418032307183e+00 2.739418032267712e+00 3.94715e-11 3.15716e-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 = 27, direction = 1: |F_model - F_numer| error = ----------------------- = 2.01632e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.51647e-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: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.51647e-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.