!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000 Supported species : B Hf 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 = B | a0 = 2.790480613708496 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 2.445838682079299e+00 2.445838682078971e+00 3.28182e-13 8.72413e-12 2 -2.039729514309073e+00 -2.039729514309176e+00 1.03029e-13 2.68896e-12 3 -1.994469275218510e+00 -1.994469275219737e+00 1.22768e-12 2.37714e-11 ----------------------------------------------------------------------------------------------------- 2 B 1 -2.410827399062841e+00 -2.410827399063330e+00 4.89386e-13 4.28644e-10 * 2 1.881754584738505e+00 1.881754584743094e+00 4.58900e-12 7.15330e-11 3 3.576917677577515e+00 3.576917677579492e+00 1.97620e-12 1.70021e-10 ----------------------------------------------------------------------------------------------------- 3 B 1 2.258971239249395e-01 2.258971239369267e-01 1.19871e-11 4.36877e-11 2 9.282322227705245e-01 9.282322227714672e-01 9.42690e-13 2.68656e-11 3 -1.209998383812445e+00 -1.209998383813206e+00 7.61169e-13 1.26423e-11 ----------------------------------------------------------------------------------------------------- 4 B 1 3.017784464706226e+00 3.017784464705497e+00 7.29194e-13 3.84857e-11 2 4.364602454601631e+00 4.364602454600630e+00 1.00098e-12 1.83977e-11 3 2.812519073995225e+00 2.812519073996930e+00 1.70530e-12 8.30247e-11 ----------------------------------------------------------------------------------------------------- 5 B 1 8.647483458195960e-01 8.647483458195557e-01 4.03011e-14 2.94864e-12 2 1.206668759462163e+00 1.206668759463328e+00 1.16462e-12 1.44329e-12 3 1.224358108053435e+00 1.224358108053500e+00 6.48370e-14 4.78995e-12 ----------------------------------------------------------------------------------------------------- 6 B 1 -2.943134663186782e+00 -2.943134663203867e+00 1.70854e-11 6.13833e-11 2 1.088525845277474e+00 1.088525845361844e+00 8.43698e-11 6.61096e-08 * 3 2.969763881474158e+00 2.969763881581323e+00 1.07165e-10 1.42056e-09 * ----------------------------------------------------------------------------------------------------- 7 B 1 2.196610245158999e+00 2.196610245161509e+00 2.50999e-12 2.60800e-11 2 -5.147680847725452e+00 -5.147680847727979e+00 2.52687e-12 1.26716e-11 3 -8.140032177807868e+00 -8.140032177813323e+00 5.45519e-12 3.94014e-11 ----------------------------------------------------------------------------------------------------- 8 B 1 -5.692264735311817e+00 -5.692264735311909e+00 9.23706e-14 1.48758e-10 2 -3.393345608737515e+00 -3.393345608796932e+00 5.94178e-11 4.70294e-10 * 3 -2.194282122482329e+00 -2.194282122481373e+00 9.55236e-13 4.93738e-12 ----------------------------------------------------------------------------------------------------- 9 B 1 5.240114271408045e-01 5.240114271424515e-01 1.64702e-12 2.57394e-11 2 -5.165916324679699e+00 -5.165916324673988e+00 5.71099e-12 7.00942e-11 3 -9.877402147512162e-01 -9.877402147437256e-01 7.49056e-12 3.64937e-11 ----------------------------------------------------------------------------------------------------- 10 B 1 -2.357508407531815e+00 -2.357508407532257e+00 4.42757e-13 1.99929e-12 2 1.461765029728031e+00 1.461765029734428e+00 6.39755e-12 3.35945e-11 3 -1.196248541947827e+00 -1.196248541948248e+00 4.20997e-13 6.05058e-11 ----------------------------------------------------------------------------------------------------- 11 B 1 -1.610661872837202e+00 -1.610661872828632e+00 8.56937e-12 1.52654e-10 2 -3.244820669326013e+00 -3.244820669327404e+00 1.39044e-12 9.23643e-11 3 -5.553673744269079e+00 -5.553673744270964e+00 1.88471e-12 4.44285e-11 ----------------------------------------------------------------------------------------------------- 12 B 1 1.101232999753294e-01 1.101232999725435e-01 2.78597e-12 1.16979e-10 2 1.383591463307184e+00 1.383591463306366e+00 8.18678e-13 9.29923e-12 3 2.438671252611095e+00 2.438671252606190e+00 4.90497e-12 5.84088e-11 ----------------------------------------------------------------------------------------------------- 13 B 1 -1.464215091457432e+00 -1.464215091440596e+00 1.68359e-11 3.41474e-11 2 -4.185630313940233e+00 -4.185630313931015e+00 9.21752e-12 1.59082e-11 3 -7.003891789473966e+00 -7.003891789457788e+00 1.61773e-11 2.86766e-11 ----------------------------------------------------------------------------------------------------- 14 B 1 -1.977326873490622e+00 -1.977326873493877e+00 3.25584e-12 9.30322e-12 2 -1.552657653038907e+00 -1.552657653037326e+00 1.58074e-12 2.88218e-11 3 1.805574530082541e+00 1.805574530082588e+00 4.75175e-14 1.78655e-11 ----------------------------------------------------------------------------------------------------- 15 B 1 7.873197098033222e+00 7.873197098008253e+00 2.49685e-11 1.37639e-10 2 2.428171978037796e+00 2.428171977838149e+00 1.99647e-10 2.73234e-07 * 3 2.475922726200973e+00 2.475922726214785e+00 1.38116e-11 5.58161e-10 * ----------------------------------------------------------------------------------------------------- 16 B 1 4.632720902945609e+00 4.632720902942931e+00 2.67786e-12 9.78506e-12 2 4.365638273838869e+00 4.365638273811974e+00 2.68958e-11 1.85559e-09 * 3 2.124332539186888e+00 2.124332539179049e+00 7.83906e-12 9.85896e-11 ----------------------------------------------------------------------------------------------------- 17 B 1 1.774805453193029e-01 1.774805453191008e-01 2.02116e-13 5.46342e-11 2 -5.852533674468494e-01 -5.852533674436734e-01 3.17602e-12 4.17211e-12 3 -1.552464686980724e+00 -1.552464686979575e+00 1.14975e-12 7.61791e-12 ----------------------------------------------------------------------------------------------------- 18 B 1 2.764841887492394e+00 2.764841887475083e+00 1.73106e-11 2.08646e-10 2 1.366695992293001e+00 1.366695992421048e+00 1.28047e-10 5.15446e-10 * 3 1.864506728929902e+00 1.864506728927411e+00 2.49112e-12 5.21388e-10 * ----------------------------------------------------------------------------------------------------- 19 B 1 3.046526923403785e+00 3.046526923400686e+00 3.09885e-12 6.18652e-11 2 1.338624517516276e+00 1.338624517503761e+00 1.25149e-11 4.98723e-11 3 -1.735903338507674e+00 -1.735903338505264e+00 2.40985e-12 4.03257e-11 ----------------------------------------------------------------------------------------------------- 20 B 1 -9.930873329639365e-01 -9.930873329745843e-01 1.06478e-11 1.17553e-10 2 -1.195953163259584e-01 -1.195953163148971e-01 1.10613e-11 1.04969e-10 3 7.922812648615371e-02 7.922812649253376e-02 6.38005e-12 1.68377e-11 ----------------------------------------------------------------------------------------------------- 21 B 1 -5.921093525759715e+00 -5.921093525737065e+00 2.26494e-11 4.65414e-11 2 1.701804095343789e+00 1.701804095346262e+00 2.47335e-12 8.06235e-11 3 4.949296746529503e+00 4.949296746519537e+00 9.96625e-12 6.29923e-11 ----------------------------------------------------------------------------------------------------- 22 B 1 2.007911784202240e+00 2.007911784212666e+00 1.04259e-11 2.60130e-11 2 5.316039122070023e+00 5.316039122076152e+00 6.12843e-12 4.64988e-11 3 5.463784397880104e+00 5.463784397878449e+00 1.65468e-12 8.90870e-11 ----------------------------------------------------------------------------------------------------- 23 B 1 -2.958772911099986e+00 -2.958772911095596e+00 4.39071e-12 8.16014e-12 2 2.310397121073009e+00 2.310397121064821e+00 8.18812e-12 3.34563e-11 3 -1.761382317028316e+00 -1.761382317017452e+00 1.08633e-11 1.58420e-11 ----------------------------------------------------------------------------------------------------- 24 B 1 6.255865533581967e-01 6.255865533297177e-01 2.84790e-11 2.29038e-10 2 -3.301543831744865e+00 -3.301543831745911e+00 1.04627e-12 1.79257e-10 3 -3.170300941736791e+00 -3.170300941740606e+00 3.81517e-12 6.13567e-11 ----------------------------------------------------------------------------------------------------- 25 B 1 -3.951928310686249e+00 -3.951928310688516e+00 2.26708e-12 2.07780e-11 2 2.687890404637985e-01 2.687890404764240e-01 1.26256e-11 5.62992e-11 3 -7.863098902232890e-01 -7.863098902138373e-01 9.45166e-12 1.62618e-11 ----------------------------------------------------------------------------------------------------- 26 B 1 -2.050507483682313e+00 -2.050507483698726e+00 1.64126e-11 2.22945e-10 2 3.055898843106411e+00 3.055898843108749e+00 2.33769e-12 9.54703e-12 3 3.430088927938038e-01 3.430088927741398e-01 1.96640e-11 1.68599e-10 ----------------------------------------------------------------------------------------------------- 27 B 1 6.445406113265774e+00 6.445406113272298e+00 6.52367e-12 4.65826e-10 * 2 -4.909985462736157e+00 -4.909985462731907e+00 4.24993e-12 1.12915e-10 3 3.031105452374508e+00 3.031105452374670e+00 1.62093e-13 5.89573e-11 ----------------------------------------------------------------------------------------------------- 28 B 1 -2.411213168326952e+00 -2.411213168328971e+00 2.01927e-12 8.12594e-12 2 2.707372934763701e+00 2.707372934764257e+00 5.56000e-13 1.11480e-11 3 -1.240184345289409e+00 -1.240184345289579e+00 1.70308e-13 6.78912e-11 ----------------------------------------------------------------------------------------------------- 29 B 1 2.289664378064962e-02 2.289664378839682e-02 7.74720e-12 3.05710e-11 2 -1.196811475563205e+00 -1.196811475538808e+00 2.43969e-11 1.17593e-10 3 3.891153341860069e+00 3.891153341873918e+00 1.38494e-11 3.58287e-11 ----------------------------------------------------------------------------------------------------- 30 B 1 -2.303231568966978e+00 -2.303231568963229e+00 3.74900e-12 1.36766e-10 2 1.799832251711496e+00 1.799832251710223e+00 1.27298e-12 2.82114e-11 3 -3.241910258186120e+00 -3.241910258199102e+00 1.29821e-11 2.12279e-11 ----------------------------------------------------------------------------------------------------- 31 B 1 -8.436847351757437e-01 -8.436847351765300e-01 7.86260e-13 3.26666e-11 2 -3.980621523658373e+00 -3.980621523658889e+00 5.15588e-13 1.40505e-11 3 2.787867868143354e+00 2.787867868144612e+00 1.25810e-12 1.16207e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 2.907876038934023e+00 2.907876038936583e+00 2.55973e-12 3.03535e-11 2 -1.508126208713843e-01 -1.508126208733258e-01 1.94153e-12 9.17444e-12 3 -6.921931646366117e-02 -6.921931646536139e-02 1.70022e-12 7.46872e-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 = 29, direction = 1: |F_model - F_numer| error = ----------------------- = 3.38355e-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 = Hf | a0 = 4.5702104568481445 | (Configuration in file "config-Hf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 5.932565059814010e-01 5.932565059807501e-01 6.50924e-13 9.35950e-10 * 2 7.304811865680140e-01 7.304811865674835e-01 5.30465e-13 5.65612e-11 3 9.779233040978093e-01 9.779233040924141e-01 5.39513e-12 3.60535e-11 ----------------------------------------------------------------------------------------------------- 2 Hf 1 7.967431302953862e-01 7.967431302771758e-01 1.82104e-11 5.81051e-11 2 7.945110512312550e-01 7.945110512198159e-01 1.14391e-11 1.24926e-11 3 -1.133942574413845e+00 -1.133942574416994e+00 3.14859e-12 1.42544e-11 ----------------------------------------------------------------------------------------------------- 3 Hf 1 9.317443347935762e-01 9.317443348054413e-01 1.18651e-11 5.57015e-10 * 2 4.057584319645097e-01 4.057584319629808e-01 1.52883e-12 3.00458e-11 3 1.405153104721907e+00 1.405153104705732e+00 1.61753e-11 8.40239e-12 ----------------------------------------------------------------------------------------------------- 4 Hf 1 -9.446555464034477e-02 -9.446555464310340e-02 2.75863e-12 1.25147e-11 2 -3.762474016500490e-01 -3.762474016536034e-01 3.55438e-12 1.56329e-11 3 1.652819765025463e+00 1.652819765016072e+00 9.39138e-12 1.98279e-11 ----------------------------------------------------------------------------------------------------- 5 Hf 1 -5.730062503817844e-01 -5.730062503872626e-01 5.47817e-12 3.34670e-10 * 2 1.135228737711700e+00 1.135228737709125e+00 2.57461e-12 2.66469e-11 3 1.406975835659777e+00 1.406975835661032e+00 1.25477e-12 4.01035e-11 ----------------------------------------------------------------------------------------------------- 6 Hf 1 -1.338978509935135e+00 -1.338978509937718e+00 2.58282e-12 3.76361e-11 2 -2.660963605366503e-01 -2.660963605381602e-01 1.50990e-12 1.11605e-11 3 7.802735816345560e-01 7.802735816324756e-01 2.08034e-12 5.23159e-12 ----------------------------------------------------------------------------------------------------- 7 Hf 1 -1.447512144015998e+00 -1.447512144009990e+00 6.00808e-12 4.01297e-11 2 1.327127961467336e+00 1.327127961465075e+00 2.26175e-12 7.58071e-11 3 1.862669524457630e-02 1.862669523967679e-02 4.89951e-12 5.75249e-12 ----------------------------------------------------------------------------------------------------- 8 Hf 1 1.283253922880558e+00 1.283253922879915e+00 6.43485e-13 3.37088e-11 2 -1.222739297036124e+00 -1.222739297028440e+00 7.68452e-12 1.86700e-11 3 1.129127819038608e+00 1.129127819036090e+00 2.51821e-12 1.06580e-10 ----------------------------------------------------------------------------------------------------- 9 Hf 1 9.802964657691507e-01 9.802964657798835e-01 1.07327e-11 4.82984e-11 2 3.805618940105744e-01 3.805618940111946e-01 6.20115e-13 2.10090e-11 3 4.712605385528009e-01 4.712605385553144e-01 2.51343e-12 2.64053e-11 ----------------------------------------------------------------------------------------------------- 10 Hf 1 -3.966607045594319e-01 -3.966607045570307e-01 2.40125e-12 2.84645e-12 2 -3.719581624468720e-01 -3.719581624416863e-01 5.18569e-12 1.63675e-10 3 3.830040183503057e-01 3.830040183544259e-01 4.12015e-12 1.91883e-11 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -2.166801908849593e+00 -2.166801908834199e+00 1.53948e-11 3.25461e-10 2 -1.209192473885982e+00 -1.209192473885412e+00 5.70211e-13 1.93274e-10 3 1.600470268032710e+00 1.600470268022334e+00 1.03761e-11 2.94206e-10 ----------------------------------------------------------------------------------------------------- 12 Hf 1 6.648696724092081e-01 6.648696724040453e-01 5.16287e-12 6.23257e-12 2 -5.355856103132891e-01 -5.355856103079500e-01 5.33906e-12 3.10090e-11 3 -2.526870672861002e-01 -2.526870672844955e-01 1.60477e-12 3.79026e-11 ----------------------------------------------------------------------------------------------------- 13 Hf 1 8.789458395848205e-03 8.789458359591258e-03 3.62569e-11 1.49891e-10 2 -1.590691587036009e+00 -1.590691587041673e+00 5.66369e-12 1.22423e-10 3 -7.715978873716038e-01 -7.715978873767674e-01 5.16354e-12 7.43324e-11 ----------------------------------------------------------------------------------------------------- 14 Hf 1 6.207377626169778e-01 6.207377626078516e-01 9.12614e-12 8.44447e-12 2 7.074543353455423e-01 7.074543353300877e-01 1.54545e-11 3.81697e-11 3 3.828780755259226e-01 3.828780755288180e-01 2.89541e-12 3.00189e-10 ----------------------------------------------------------------------------------------------------- 15 Hf 1 -7.592993437336157e-01 -7.592993437352910e-01 1.67522e-12 9.93697e-11 2 -2.676116821457676e-01 -2.676116821430766e-01 2.69096e-12 1.05510e-10 3 1.252897377042721e+00 1.252897377053333e+00 1.06115e-11 1.42026e-10 ----------------------------------------------------------------------------------------------------- 16 Hf 1 7.298872800953246e-01 7.298872800928017e-01 2.52287e-12 2.19289e-11 2 4.352539128570239e-01 4.352539128624152e-01 5.39130e-12 1.10893e-11 3 -1.234479721328804e-01 -1.234479720899548e-01 4.29256e-11 8.51204e-11 ----------------------------------------------------------------------------------------------------- 17 Hf 1 1.144113646987651e+00 1.144113646982189e+00 5.46119e-12 2.34888e-11 2 1.112423373077051e+00 1.112423373077803e+00 7.52065e-13 8.33631e-11 3 -8.112099291154542e-01 -8.112099291197649e-01 4.31066e-12 1.65817e-11 ----------------------------------------------------------------------------------------------------- 18 Hf 1 -2.892061859239432e+00 -2.892061859230799e+00 8.63309e-12 1.65343e-11 2 -7.336999681777381e-01 -7.336999681807547e-01 3.01659e-12 8.77542e-12 3 -3.239355164358039e+00 -3.239355164357293e+00 7.46070e-13 3.16600e-11 ----------------------------------------------------------------------------------------------------- 19 Hf 1 3.618096037757599e-01 3.618096037684405e-01 7.31942e-12 3.42623e-11 2 9.874477763856361e-01 9.874477763853081e-01 3.27960e-13 2.08343e-11 3 -1.091054835907566e+00 -1.091054835919582e+00 1.20153e-11 1.75101e-10 ----------------------------------------------------------------------------------------------------- 20 Hf 1 5.625468122822852e-01 5.625468122820457e-01 2.39475e-13 4.87925e-11 2 -4.090355994565412e-01 -4.090355994553435e-01 1.19765e-12 3.68292e-11 3 -3.143467859629354e-01 -3.143467859592223e-01 3.71314e-12 5.15075e-11 ----------------------------------------------------------------------------------------------------- 21 Hf 1 7.712003203150652e-02 7.712003203112087e-02 3.85650e-13 1.08366e-11 2 4.014078447399904e-01 4.014078447398723e-01 1.18072e-13 3.46113e-11 3 -1.168071250109343e+00 -1.168071250105149e+00 4.19398e-12 7.03910e-11 ----------------------------------------------------------------------------------------------------- 22 Hf 1 -7.002151989734338e-04 -7.002151720042971e-04 2.69691e-11 4.70689e-11 2 -8.896701326476073e-01 -8.896701326906481e-01 4.30408e-11 2.75991e-10 3 -1.789612678647518e+00 -1.789612678654440e+00 6.92157e-12 5.13998e-11 ----------------------------------------------------------------------------------------------------- 23 Hf 1 -9.100075798962128e-01 -9.100075798879153e-01 8.29758e-12 3.02452e-10 2 6.161969589400370e-01 6.161969589404261e-01 3.89133e-13 4.38033e-10 * 3 -3.926222178537951e-01 -3.926222178520942e-01 1.70092e-12 4.40142e-12 ----------------------------------------------------------------------------------------------------- 24 Hf 1 1.443034478443741e+00 1.443034478439354e+00 4.38782e-12 4.98819e-11 2 -1.456443545406687e+00 -1.456443545398097e+00 8.59068e-12 2.98119e-11 3 3.018416027902357e+00 3.018416027877804e+00 2.45532e-11 1.98410e-10 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -1.950225649434422e+00 -1.950225649439781e+00 5.35860e-12 1.18114e-11 2 -2.331122083053990e+00 -2.331122083039154e+00 1.48361e-11 5.93099e-11 3 -3.472824334740815e+00 -3.472824334740959e+00 1.43885e-13 6.89910e-11 ----------------------------------------------------------------------------------------------------- 26 Hf 1 2.205596324013705e+00 2.205596324016029e+00 2.32481e-12 8.59579e-11 2 2.071609784388150e+00 2.071609784387341e+00 8.08686e-13 9.38094e-12 3 -2.536526627932687e+00 -2.536526627928938e+00 3.74856e-12 9.10694e-12 ----------------------------------------------------------------------------------------------------- 27 Hf 1 2.766696231804602e+00 2.766696231812764e+00 8.16236e-12 3.72862e-11 2 -3.093540920304872e+00 -3.093540920312555e+00 7.68319e-12 7.58282e-12 3 2.846810736428971e+00 2.846810736429466e+00 4.95159e-13 4.29165e-10 * ----------------------------------------------------------------------------------------------------- 28 Hf 1 -1.470907747993513e+00 -1.470907747996421e+00 2.90856e-12 9.49576e-11 2 2.027256708592501e+00 2.027256708593920e+00 1.41931e-12 8.01936e-12 3 1.597507371600763e+00 1.597507371600199e+00 5.64437e-13 1.94453e-11 ----------------------------------------------------------------------------------------------------- 29 Hf 1 -8.197201275788429e-01 -8.197201275856707e-01 6.82776e-12 5.46105e-11 2 2.058125447340246e+00 2.058125447335852e+00 4.39382e-12 3.89826e-11 3 -2.238254960770730e+00 -2.238254960805951e+00 3.52216e-11 2.18052e-11 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -1.006841882201612e+00 -1.006841882214690e+00 1.30773e-11 5.36626e-11 2 -1.217047387536422e+00 -1.217047387543044e+00 6.62137e-12 1.02492e-10 3 4.805598276813944e-01 4.805598276741174e-01 7.27701e-12 8.91542e-12 ----------------------------------------------------------------------------------------------------- 31 Hf 1 1.130415560811348e+00 1.130415560796349e+00 1.49991e-11 7.90346e-12 2 1.021469139051731e+00 1.021469139059760e+00 8.02935e-12 1.58749e-11 3 8.997187687423166e-01 8.997187687300805e-01 1.22361e-11 1.92195e-10 ----------------------------------------------------------------------------------------------------- 32 Hf 1 -4.737217457291083e-01 -4.737217457286165e-01 4.91829e-13 3.55263e-10 * 2 -2.416323320366898e-01 -2.416323320416059e-01 4.91618e-12 4.20161e-11 3 -9.688688286796475e-01 -9.688688287702485e-01 9.06010e-11 3.34613e-06 * ----------------------------------------------------------------------------------------------------- * 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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 3.85155e-08 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 = B Hf | a0 = 3.850048235672875 | (Configuration in file "config-BHf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 1.571015817628481e+00 1.571015817628461e+00 1.95399e-14 1.17959e-11 2 1.401622056940012e+00 1.401622056937477e+00 2.53486e-12 6.83165e-12 3 9.783884016559065e-01 9.783884016561395e-01 2.33036e-13 1.19740e-11 ----------------------------------------------------------------------------------------------------- 2 B 1 -1.881714521056004e-01 -1.881714521041616e-01 1.43879e-12 2.95247e-12 2 -5.159588110793815e-02 -5.159588110831975e-02 3.81598e-13 3.34559e-12 3 8.722607967823666e-01 8.722607967828825e-01 5.15921e-13 4.58888e-12 ----------------------------------------------------------------------------------------------------- 3 B 1 4.255409572592536e-02 4.255409572562173e-02 3.03632e-13 4.82603e-12 2 1.106386614625033e+00 1.106386614623482e+00 1.55076e-12 1.00211e-11 3 -1.311978277835145e+00 -1.311978277833834e+00 1.31051e-12 1.59908e-11 ----------------------------------------------------------------------------------------------------- 4 Hf 1 2.006100291535002e+00 2.006100291544727e+00 9.72467e-12 6.06910e-11 2 -6.008738041773784e+00 -6.008738041770971e+00 2.81286e-12 1.83533e-11 3 -8.766172290414041e-02 -8.766172289911915e-02 5.02126e-12 6.90116e-12 ----------------------------------------------------------------------------------------------------- 5 Hf 1 -2.789686362329759e+00 -2.789686362331501e+00 1.74216e-12 4.04174e-11 2 -2.348929959588313e-02 -2.348929959488453e-02 9.98607e-13 9.69845e-12 3 -2.100267208712207e+00 -2.100267208713285e+00 1.07780e-12 2.03144e-11 ----------------------------------------------------------------------------------------------------- 6 B 1 -1.347060903152513e+00 -1.347060903151489e+00 1.02407e-12 5.89084e-12 2 -6.265427338988507e-01 -6.265427339013518e-01 2.50111e-12 1.00190e-11 3 9.228589917629462e-01 9.228589917630181e-01 7.19425e-14 5.37481e-12 ----------------------------------------------------------------------------------------------------- 7 Hf 1 1.361482327649891e+00 1.361482327650379e+00 4.87832e-13 4.54565e-11 2 -4.973750775563221e-02 -4.973750775031684e-02 5.31537e-12 1.15400e-11 3 2.297341906305565e+00 2.297341906301455e+00 4.11005e-12 1.22808e-11 ----------------------------------------------------------------------------------------------------- 8 Hf 1 -3.349867866248058e+00 -3.349867866260409e+00 1.23506e-11 4.71529e-11 2 3.423897336334664e-01 3.423897336377205e-01 4.25410e-12 6.11383e-11 3 5.309306290664589e+00 5.309306290656505e+00 8.08420e-12 4.18049e-10 * ----------------------------------------------------------------------------------------------------- 9 Hf 1 1.930764862304975e+00 1.930764862307121e+00 2.14628e-12 8.66573e-12 2 2.126609762861905e+00 2.126609762861990e+00 8.43769e-14 8.37153e-12 3 -4.846724962365702e-01 -4.846724962375779e-01 1.00775e-12 1.86703e-11 ----------------------------------------------------------------------------------------------------- 10 B 1 -5.536147338612384e-02 -5.536147338589612e-02 2.27714e-13 9.65625e-12 2 -1.410834944418330e+00 -1.410834944419505e+00 1.17439e-12 7.71316e-12 3 4.223576314248671e-02 4.223576313978135e-02 2.70536e-12 1.92813e-11 ----------------------------------------------------------------------------------------------------- 11 B 1 1.281412122246308e+00 1.281412122246256e+00 5.21805e-14 1.52991e-11 2 1.153506983711964e+00 1.153506983714444e+00 2.47979e-12 8.18456e-12 3 4.740599301030864e-02 4.740599301103338e-02 7.24733e-13 2.13184e-12 ----------------------------------------------------------------------------------------------------- 12 B 1 8.594938254982005e-01 8.594938254901661e-01 8.03446e-12 1.26263e-10 2 -1.324019198527986e+00 -1.324019198526458e+00 1.52811e-12 8.51141e-12 3 1.279136499008759e+00 1.279136499029335e+00 2.05758e-11 1.40189e-10 ----------------------------------------------------------------------------------------------------- 13 Hf 1 -1.300427613377394e+00 -1.300427613375059e+00 2.33502e-12 2.57381e-11 2 -2.150320956943451e+00 -2.150320956940764e+00 2.68674e-12 4.30309e-11 3 -3.781409777842879e+00 -3.781409777842320e+00 5.58220e-13 1.77032e-11 ----------------------------------------------------------------------------------------------------- 14 Hf 1 1.684153317980750e+00 1.684153317986649e+00 5.89906e-12 1.34022e-11 2 -5.843213081468442e-01 -5.843213081441017e-01 2.74258e-12 1.98659e-11 3 2.435983066025455e+00 2.435983066038910e+00 1.34555e-11 6.87419e-11 ----------------------------------------------------------------------------------------------------- 15 B 1 -2.128982137765608e+00 -2.128982137774159e+00 8.55094e-12 1.67364e-11 2 3.050082852250660e+00 3.050082852264566e+00 1.39067e-11 9.57145e-11 3 1.753111059017396e+00 1.753111059010167e+00 7.22933e-12 1.27755e-10 ----------------------------------------------------------------------------------------------------- 16 Hf 1 -6.279192092847697e-01 -6.279192092742907e-01 1.04791e-11 7.93499e-11 2 1.065488604950714e+00 1.065488604963426e+00 1.27123e-11 2.15671e-10 3 4.964917378115312e+00 4.964917378123007e+00 7.69518e-12 2.09988e-07 * ----------------------------------------------------------------------------------------------------- 17 B 1 8.926547643090723e-01 8.926547643141065e-01 5.03420e-12 9.98340e-11 2 1.375631821128584e+00 1.375631821116036e+00 1.25475e-11 2.88258e-11 3 -6.973335940323734e-01 -6.973335940286460e-01 3.72735e-12 2.80265e-11 ----------------------------------------------------------------------------------------------------- 18 B 1 -4.097450282530206e+00 -4.097450282528913e+00 1.29319e-12 7.81979e-11 2 1.209254611755359e+00 1.209254611757525e+00 2.16605e-12 1.13785e-10 3 2.974721153165905e+00 2.974721153160264e+00 5.64171e-12 1.05069e-10 ----------------------------------------------------------------------------------------------------- 19 B 1 7.388407577131054e-01 7.388407577147604e-01 1.65501e-12 4.72322e-12 2 7.926111546085192e-01 7.926111546077115e-01 8.07687e-13 7.87526e-12 3 -4.793310971062224e-02 -4.793310970988082e-02 7.41421e-13 1.22408e-11 ----------------------------------------------------------------------------------------------------- 20 B 1 4.876352668377288e+00 4.876352668363125e+00 1.41629e-11 2.03981e-10 2 7.597171253237602e-01 7.597171253247672e-01 1.00697e-12 2.26037e-11 3 -4.563259415749200e+00 -4.563259415751218e+00 2.01794e-12 6.09992e-11 ----------------------------------------------------------------------------------------------------- 21 B 1 5.474356029657363e+00 5.474356029643587e+00 1.37756e-11 9.53735e-11 2 5.199336632113107e+00 5.199336632097003e+00 1.61045e-11 1.03680e-10 3 -4.019449283616439e-01 -4.019449283639788e-01 2.33491e-12 2.00210e-11 ----------------------------------------------------------------------------------------------------- 22 B 1 -6.069172464554747e+00 -6.069172464551789e+00 2.95763e-12 1.56401e-10 2 -3.296389906364287e+00 -3.296389906365400e+00 1.11244e-12 2.34218e-10 3 8.834424084705677e-01 8.834424084638574e-01 6.71030e-12 3.49212e-11 ----------------------------------------------------------------------------------------------------- 23 Hf 1 3.415224682297475e-01 3.415224682277100e-01 2.03748e-12 4.63379e-12 2 3.782288979936494e-01 3.782288979928990e-01 7.50400e-13 9.29457e-12 3 -1.642370688762207e+00 -1.642370688761620e+00 5.87530e-13 1.45073e-11 ----------------------------------------------------------------------------------------------------- 24 Hf 1 -3.543115045240494e+00 -3.543115045274420e+00 3.39262e-11 1.14565e-10 2 -4.504896015242193e+00 -4.504896015238930e+00 3.26317e-12 2.64722e-11 3 -1.453150798691329e+00 -1.453150798698921e+00 7.59193e-12 5.44309e-11 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -2.955349100396253e+00 -2.955349100414880e+00 1.86264e-11 1.28982e-10 2 -3.703098790815117e-01 -3.703098790806275e-01 8.84237e-13 5.94350e-11 3 -2.268327167844155e+00 -2.268327167844990e+00 8.35332e-13 1.90363e-11 ----------------------------------------------------------------------------------------------------- 26 Hf 1 2.696018303893356e+00 2.696018303885811e+00 7.54552e-12 5.11011e-10 * 2 4.640361652561656e+00 4.640361652557610e+00 4.04565e-12 6.97362e-11 3 -6.652368526665459e+00 -6.652368526691135e+00 2.56763e-11 9.72875e-11 ----------------------------------------------------------------------------------------------------- 27 Hf 1 7.022245507696907e+00 7.022245507684826e+00 1.20819e-11 2.49409e-11 2 -8.502000276524321e+00 -8.502000276531771e+00 7.45004e-12 4.86491e-11 3 5.763750714450754e+00 5.763750714461398e+00 1.06439e-11 6.62155e-11 ----------------------------------------------------------------------------------------------------- 28 Hf 1 -5.979024618908747e+00 -5.979024618909486e+00 7.38964e-13 3.85434e-11 2 4.971342472064481e+00 4.971342472058954e+00 5.52713e-12 2.74820e-11 3 3.471226267012537e+00 3.471226267012914e+00 3.77032e-13 3.79226e-11 ----------------------------------------------------------------------------------------------------- 29 B 1 1.727381498364878e+00 1.727381498415749e+00 5.08713e-11 1.62104e-10 2 -1.691899843978918e-01 -1.691899843951468e-01 2.74500e-12 3.60746e-11 3 -2.651339284766366e+00 -2.651339284793524e+00 2.71578e-11 1.77681e-10 ----------------------------------------------------------------------------------------------------- 30 B 1 -5.483588332844629e-01 -5.483588332929203e-01 8.45746e-12 1.56544e-11 2 -1.916955987084264e+00 -1.916955987111935e+00 2.76703e-11 1.21825e-11 3 -3.769259536127654e+00 -3.769259536131123e+00 3.46878e-12 1.29452e-10 ----------------------------------------------------------------------------------------------------- 31 Hf 1 1.314450303260775e+00 1.314450303264273e+00 3.49765e-12 3.86719e-10 * 2 2.888658256789432e+00 2.888658256798697e+00 9.26503e-12 8.11036e-11 3 -1.331156145928563e+00 -1.331156145928868e+00 3.05755e-13 1.19571e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 -8.408515995072928e-01 -8.408515995066940e-01 5.98854e-13 3.61881e-11 2 -1.471887312449130e+00 -1.471887312451937e+00 2.80731e-12 7.38032e-12 3 -7.516540084203559e-01 -7.516540084211466e-01 7.90701e-13 5.43021e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.06869e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.85155e-08 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 3.85155e-08 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.