!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PlummerTucker_2019_TiSiC__MO_751442731010_000 Supported species : C Si Ti 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 = 2.7390480041503906 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 4.656000583873591e+00 4.656000583881442e+00 7.85150e-12 3.17684e-11 2 2.245482272307169e+00 2.245482272302150e+00 5.01865e-12 9.80056e-11 3 4.843982424450715e+00 4.843982424454637e+00 3.92220e-12 2.64828e-11 ----------------------------------------------------------------------------------------------------- 2 C 1 -3.240985203669557e+00 -3.240985203670748e+00 1.19060e-12 7.40048e-11 2 1.868062493160705e+00 1.868062493157174e+00 3.53051e-12 1.25937e-11 3 -4.898921735549325e-02 -4.898921735481929e-02 6.73961e-13 2.47172e-11 ----------------------------------------------------------------------------------------------------- 3 C 1 6.849841942938447e+00 6.849841942950851e+00 1.24043e-11 3.87113e-11 2 -6.267670351591541e+00 -6.267670351587751e+00 3.78986e-12 1.38742e-11 3 -7.231110799564600e+00 -7.231110799554656e+00 9.94405e-12 3.72014e-11 ----------------------------------------------------------------------------------------------------- 4 C 1 -3.683462724069001e+00 -3.683462724074028e+00 5.02709e-12 6.22249e-11 2 1.210404794189246e+01 1.210404794186925e+01 2.32081e-11 6.92175e-11 3 -6.047479508282130e+00 -6.047479508280523e+00 1.60760e-12 9.63656e-11 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.925286329491267e+00 -1.925286329491573e+00 3.06644e-13 2.21823e-11 2 1.834322046295355e+00 1.834322046296358e+00 1.00320e-12 9.05631e-12 3 2.293873982927936e+00 2.293873982931234e+00 3.29825e-12 3.86566e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -1.355824546081192e+00 -1.355824546082989e+00 1.79656e-12 3.45171e-11 2 -4.001378840502230e+00 -4.001378840502670e+00 4.39648e-13 2.05773e-11 3 1.306960862448700e+00 1.306960862449493e+00 7.92699e-13 6.77391e-12 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.667093702029342e+00 -1.667093702030409e+00 1.06670e-12 1.03120e-11 2 -6.181515109121216e+00 -6.181515109123650e+00 2.43361e-12 9.29834e-12 3 -1.257192456997233e+01 -1.257192456996984e+01 2.49045e-12 1.00119e-10 ----------------------------------------------------------------------------------------------------- 8 C 1 -2.637832142412066e+00 -2.637832142409713e+00 2.35234e-12 1.41483e-09 * 2 2.631328021293872e+00 2.631328021297017e+00 3.14504e-12 1.44200e-11 3 6.333155963342149e+00 6.333155963342604e+00 4.54747e-13 7.43823e-11 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.079357998759253e+00 -1.079357998762399e+00 3.14571e-12 6.54314e-11 2 -3.745733333694742e+00 -3.745733333694973e+00 2.30038e-13 4.95675e-11 3 3.046876555257049e+00 3.046876555256918e+00 1.31006e-13 3.12963e-11 ----------------------------------------------------------------------------------------------------- 10 C 1 -4.029410422648273e+00 -4.029410422641687e+00 6.58584e-12 3.70068e-11 2 8.804403514313343e-01 8.804403514345022e-01 3.16791e-12 5.84988e-12 3 -2.429554263891384e+00 -2.429554263894956e+00 3.57181e-12 3.15450e-11 ----------------------------------------------------------------------------------------------------- 11 C 1 -6.608908692021488e-01 -6.608908692026444e-01 4.95604e-13 1.41249e-10 2 -1.377065455390212e+01 -1.377065455388111e+01 2.10107e-11 9.61879e-11 3 -6.283995597819906e+00 -6.283995597809299e+00 1.06075e-11 8.40101e-11 ----------------------------------------------------------------------------------------------------- 12 C 1 -1.540054386854213e+00 -1.540054386847569e+00 6.64380e-12 4.35738e-11 2 1.772494224524094e+00 1.772494224523455e+00 6.38156e-13 2.04847e-11 3 -5.216658208664460e-01 -5.216658208670892e-01 6.43263e-13 6.73128e-12 ----------------------------------------------------------------------------------------------------- 13 C 1 -4.240429622205053e+00 -4.240429622211741e+00 6.68798e-12 1.10703e-11 2 -3.118828631594298e+00 -3.118828631591151e+00 3.14726e-12 1.48312e-11 3 -1.153085525815043e+01 -1.153085525815729e+01 6.85674e-12 1.22942e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 2.708133144157788e+00 2.708133144167229e+00 9.44089e-12 2.97038e-11 2 2.873821664270497e-01 2.873821664291539e-01 2.10421e-12 1.85577e-11 3 -2.292416383955529e+00 -2.292416383954998e+00 5.31131e-13 1.01354e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 1.053411713918674e+01 1.053411713919122e+01 4.47642e-12 3.80425e-11 2 2.167896679656656e+00 2.167896679664389e+00 7.73248e-12 2.64344e-11 3 4.940955625557470e+00 4.940955625555368e+00 2.10143e-12 1.37116e-10 ----------------------------------------------------------------------------------------------------- 16 C 1 -5.824161001104915e-01 -5.824161001154148e-01 4.92328e-12 3.60231e-11 2 7.358135348649080e+00 7.358135348652846e+00 3.76588e-12 1.40569e-10 3 4.216433457582659e+00 4.216433457577415e+00 5.24469e-12 4.17932e-11 ----------------------------------------------------------------------------------------------------- 17 C 1 -6.300018511357806e+00 -6.300018511353552e+00 4.25349e-12 1.50434e-10 2 -2.916546063317341e+00 -2.916546063314862e+00 2.47846e-12 2.31992e-11 3 -1.840541555724343e+00 -1.840541555725187e+00 8.43992e-13 6.07503e-11 ----------------------------------------------------------------------------------------------------- 18 C 1 2.499480441776338e+00 2.499480441782124e+00 5.78604e-12 4.36886e-11 2 7.084501275544739e+00 7.084501275549888e+00 5.14966e-12 4.62794e-11 3 -4.095643017029183e+00 -4.095643017030512e+00 1.32871e-12 7.96723e-11 ----------------------------------------------------------------------------------------------------- 19 C 1 1.014959548042860e+01 1.014959548042660e+01 2.00551e-12 8.03393e-11 2 -2.867385897354134e+00 -2.867385897353109e+00 1.02496e-12 6.49703e-12 3 3.205205481515762e+00 3.205205481519069e+00 3.30758e-12 1.82974e-11 ----------------------------------------------------------------------------------------------------- 20 C 1 -7.208347259283416e-01 -7.208347259296422e-01 1.30052e-12 5.96889e-12 2 9.032374384654575e-01 9.032374384649583e-01 4.99156e-13 1.92827e-11 3 1.138474351447007e+00 1.138474351445254e+00 1.75215e-12 1.15421e-11 ----------------------------------------------------------------------------------------------------- 21 C 1 -6.326197347180599e+00 -6.326197347178196e+00 2.40341e-12 8.02718e-11 2 -3.571470585589950e+00 -3.571470585589564e+00 3.86358e-13 4.30469e-11 3 6.759808205607349e+00 6.759808205605648e+00 1.70175e-12 1.19030e-09 * ----------------------------------------------------------------------------------------------------- 22 C 1 3.419655324079709e+00 3.419655324077089e+00 2.61968e-12 1.65592e-11 2 4.422926681583637e+00 4.422926681584110e+00 4.73399e-13 2.02558e-11 3 9.307037380287959e+00 9.307037380283750e+00 4.20819e-12 1.07155e-10 ----------------------------------------------------------------------------------------------------- 23 C 1 -2.822374782197926e+00 -2.822374782198077e+00 1.50546e-13 7.49312e-12 2 2.547538514148055e+00 2.547538514152881e+00 4.82681e-12 1.27174e-11 3 -2.454110632883615e+00 -2.454110632882494e+00 1.12133e-12 2.19735e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 6.927768222681189e+00 6.927768222658542e+00 2.26477e-11 1.06319e-10 2 5.095731645252069e+00 5.095731645250688e+00 1.38112e-12 4.81348e-11 3 -1.530454979787182e+00 -1.530454979793682e+00 6.50013e-12 6.03673e-10 * ----------------------------------------------------------------------------------------------------- 25 C 1 -2.445635630529899e-01 -2.445635630496110e-01 3.37891e-12 1.31439e-06 * 2 -4.068960795227864e+00 -4.068960795223360e+00 4.50395e-12 1.72946e-11 3 -2.110905211881191e+00 -2.110905211876648e+00 4.54303e-12 7.11120e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 -1.025269505638938e+00 -1.025269505651318e+00 1.23801e-11 1.70606e-11 2 4.717774872068162e+00 4.717774872068692e+00 5.30243e-13 9.59366e-11 3 2.231961680059352e+00 2.231961680058095e+00 1.25722e-12 2.74656e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 5.836295001997488e+00 5.836295001999427e+00 1.93889e-12 1.13571e-11 2 -4.810961143487727e+00 -4.810961143488491e+00 7.63833e-13 9.82174e-11 3 2.803419143228775e+00 2.803419143236871e+00 8.09575e-12 2.06315e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -7.394676496597179e+00 -7.394676496605277e+00 8.09841e-12 7.12772e-11 2 5.593183154152274e+00 5.593183154153309e+00 1.03473e-12 1.38511e-11 3 3.012392071349865e-01 3.012392071329427e-01 2.04381e-12 7.16796e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 7.590977876702064e-01 7.590977876788750e-01 8.66862e-12 1.46217e-11 2 -4.767620644393659e+00 -4.767620644392009e+00 1.65024e-12 2.37321e-11 3 -1.215611701841343e+00 -1.215611701846190e+00 4.84701e-12 9.18376e-12 ----------------------------------------------------------------------------------------------------- 30 C 1 1.996118447568504e+00 1.996118447570788e+00 2.28351e-12 4.67641e-11 2 2.719502296855159e-01 2.719502296809870e-01 4.52893e-12 8.98009e-12 3 -1.247643294935138e+00 -1.247643294943892e+00 8.75411e-12 7.23128e-11 ----------------------------------------------------------------------------------------------------- 31 C 1 -5.610518030488477e+00 -5.610518030486601e+00 1.87583e-12 1.15221e-10 2 -5.323821388759285e+00 -5.323821388760312e+00 1.02673e-12 4.00266e-11 3 5.451886711850520e+00 5.451886711849995e+00 5.24913e-13 4.45608e-11 ----------------------------------------------------------------------------------------------------- 32 C 1 7.513934936155253e-01 7.513934936295109e-01 1.39856e-11 2.51034e-11 2 1.626111981998444e+00 1.626111981998322e+00 1.21236e-13 5.21392e-11 3 5.271630781241875e+00 5.271630781241862e+00 1.24345e-14 2.63212e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 1.86129e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Si | a0 = 3.993014335632324 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.255246452031694e+00 1.255246452030929e+00 7.64722e-13 1.42641e-12 2 1.135856646063032e+00 1.135856646064458e+00 1.42619e-12 2.47136e-12 3 1.470485814298000e+00 1.470485814295894e+00 2.10587e-12 2.96763e-12 ----------------------------------------------------------------------------------------------------- 2 Si 1 -7.093661249651688e-01 -7.093661249673023e-01 2.13352e-12 2.13006e-11 2 4.767299192238176e-01 4.767299192189932e-01 4.82442e-12 6.71966e-11 3 1.630631785988827e+00 1.630631785985958e+00 2.86859e-12 1.78857e-12 ----------------------------------------------------------------------------------------------------- 3 Si 1 -2.274182527429388e-01 -2.274182527425513e-01 3.87468e-13 1.91794e-11 2 1.825342953318257e+00 1.825342953319496e+00 1.23879e-12 1.37315e-11 3 -3.148325683276058e-01 -3.148325683279100e-01 3.04201e-13 1.21890e-11 ----------------------------------------------------------------------------------------------------- 4 Si 1 1.598697206801386e+00 1.598697206799704e+00 1.68177e-12 2.33911e-11 2 -7.725903585350563e-01 -7.725903585333240e-01 1.73228e-12 7.71383e-12 3 -8.855570741755849e-01 -8.855570741757586e-01 1.73639e-13 5.98133e-12 ----------------------------------------------------------------------------------------------------- 5 Si 1 1.256579230225700e+00 1.256579230223694e+00 2.00551e-12 4.00191e-12 2 7.878096973488939e-01 7.878096973490046e-01 1.10689e-13 1.94955e-12 3 1.678650824748567e+00 1.678650824748996e+00 4.28546e-13 9.67315e-12 ----------------------------------------------------------------------------------------------------- 6 Si 1 -1.613308231773501e+00 -1.613308231774247e+00 7.45848e-13 1.23790e-12 2 -6.192615181882763e-01 -6.192615181891913e-01 9.14935e-13 1.94267e-12 3 1.721043266887031e+00 1.721043266883659e+00 3.37197e-12 7.04548e-12 ----------------------------------------------------------------------------------------------------- 7 Si 1 -4.468079177388888e-01 -4.468079177401410e-01 1.25217e-12 3.04701e-12 2 5.128456426428567e-01 5.128456426417561e-01 1.10056e-12 9.90301e-11 3 -4.506564229639367e-01 -4.506564229638136e-01 1.23124e-13 5.80869e-12 ----------------------------------------------------------------------------------------------------- 8 Si 1 -1.981980767070337e+00 -1.981980767079062e+00 8.72502e-12 9.97851e-11 2 1.337955714050931e+00 1.337955714062669e+00 1.17373e-11 4.55286e-06 * 3 -1.346237913822407e+00 -1.346237913822287e+00 1.20348e-13 2.54703e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 1.475879303658168e+00 1.475879303658658e+00 4.89830e-13 5.88196e-12 2 2.877283841193714e-01 2.877283841189311e-01 4.40314e-13 6.95394e-12 3 1.807702118601564e+00 1.807702118603663e+00 2.09899e-12 4.31832e-12 ----------------------------------------------------------------------------------------------------- 10 Si 1 1.748367693677220e-01 1.748367693683697e-01 6.47676e-13 6.72148e-12 2 -1.156837201845533e+00 -1.156837201845058e+00 4.74731e-13 1.00875e-11 3 1.757088218545474e+00 1.757088218541807e+00 3.66684e-12 6.52656e-12 ----------------------------------------------------------------------------------------------------- 11 Si 1 -1.829641236140725e+00 -1.829641236093315e+00 4.74094e-11 2.14611e-06 * 2 -6.851827195174989e-01 -6.851827195653852e-01 4.78864e-11 1.00493e-10 * 3 -2.840198237870477e+00 -2.840198237868591e+00 1.88560e-12 6.31846e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 1.778251162984264e+00 1.778251162984570e+00 3.06200e-13 1.70532e-11 2 -1.602064824647500e+00 -1.602064824645588e+00 1.91225e-12 3.22087e-11 3 -3.558063281361745e-01 -3.558063281349644e-01 1.21009e-12 4.85523e-12 ----------------------------------------------------------------------------------------------------- 13 Si 1 -2.813966677791499e+00 -2.813966677792026e+00 5.27134e-13 4.81881e-12 2 -1.082636998819856e+00 -1.082636998820626e+00 7.69829e-13 1.61033e-11 3 -2.163458664612745e+00 -2.163458664613723e+00 9.77884e-13 6.94822e-12 ----------------------------------------------------------------------------------------------------- 14 Si 1 -9.420794598763044e-01 -9.420794598730438e-01 3.26061e-12 8.16092e-12 2 -4.152823367286295e-01 -4.152823367285076e-01 1.21847e-13 1.14492e-11 3 1.086918276438112e+00 1.086918276439607e+00 1.49480e-12 8.63487e-12 ----------------------------------------------------------------------------------------------------- 15 Si 1 2.184970062961868e+00 2.184970062954953e+00 6.91536e-12 2.48157e-11 2 -8.134093801405973e-01 -8.134093801471137e-01 6.51645e-12 2.98268e-10 * 3 2.325105894235228e+00 2.325105894235756e+00 5.28022e-13 2.92726e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 1.625305155348799e-01 1.625305155339474e-01 9.32504e-13 1.02458e-11 2 1.480979905575028e+00 1.480979905568380e+00 6.64802e-12 5.58935e-11 3 -7.598193391078006e-01 -7.598193391130691e-01 5.26845e-12 1.35592e-11 ----------------------------------------------------------------------------------------------------- 17 Si 1 1.330169780909165e+00 1.330169780907946e+00 1.21858e-12 1.59064e-11 2 1.906050050076847e+00 1.906050050077827e+00 9.79883e-13 6.03406e-12 3 5.965151808967670e-01 5.965151808981903e-01 1.42331e-12 5.18330e-12 ----------------------------------------------------------------------------------------------------- 18 Si 1 -1.411418760537721e+00 -1.411418760538750e+00 1.02918e-12 2.16254e-11 2 -2.331998724464923e+00 -2.331998724468320e+00 3.39684e-12 7.23572e-11 3 7.324599267370079e-01 7.324599267330455e-01 3.96239e-12 2.90317e-11 ----------------------------------------------------------------------------------------------------- 19 Si 1 -3.479853436115142e+00 -3.479853436115064e+00 7.77156e-14 2.35736e-11 2 8.113237292569592e-02 8.113237293029077e-02 4.59485e-12 1.46766e-09 * 3 -2.092380402424274e-01 -2.092380402430705e-01 6.43097e-13 5.35061e-12 ----------------------------------------------------------------------------------------------------- 20 Si 1 1.435887703551261e+00 1.435887703550488e+00 7.73381e-13 1.37077e-11 2 -6.204527144540949e-01 -6.204527144540631e-01 3.17524e-14 2.68031e-11 3 -1.804253390387423e+00 -1.804253390388585e+00 1.16174e-12 6.72196e-12 ----------------------------------------------------------------------------------------------------- 21 Si 1 2.232214994882602e+00 2.232214994883354e+00 7.52287e-13 7.54463e-12 2 8.649382371724691e-01 8.649382371730795e-01 6.10401e-13 2.66706e-11 3 -1.896303005158758e+00 -1.896303005159675e+00 9.16822e-13 1.53026e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 -1.018415686063223e+00 -1.018415686058121e+00 5.10147e-12 1.46278e-10 * 2 -6.252345445462396e-01 -6.252345445443841e-01 1.85552e-12 2.37517e-11 3 9.049414124170934e-01 9.049414124098810e-01 7.21234e-12 1.20879e-10 * ----------------------------------------------------------------------------------------------------- 23 Si 1 -1.668721628352208e+00 -1.668721628350295e+00 1.91291e-12 1.60351e-10 * 2 1.336176039134053e+00 1.336176039134233e+00 1.80522e-13 1.01013e-11 3 -1.130234865418440e+00 -1.130234865416865e+00 1.57585e-12 2.52265e-12 ----------------------------------------------------------------------------------------------------- 24 Si 1 2.659878338502872e+00 2.659878338493219e+00 9.65317e-12 2.63829e-11 2 1.900125203924493e+00 1.900125203924098e+00 3.94795e-13 1.58484e-11 3 -6.296805215419753e-01 -6.296805215402593e-01 1.71596e-12 2.67220e-10 * ----------------------------------------------------------------------------------------------------- 25 Si 1 1.426313857234826e+00 1.426313857229077e+00 5.74962e-12 2.25584e-11 2 4.151194767622650e-03 4.151194765707026e-03 1.91562e-12 6.62231e-12 3 -9.797429573485347e-02 -9.797429573745153e-02 2.59806e-12 4.33096e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 -3.173868589178783e+00 -3.173868589178246e+00 5.37348e-13 5.64615e-11 2 7.204302653000280e-01 7.204302653036737e-01 3.64575e-12 8.48975e-11 3 7.791016849935654e-01 7.791016850011003e-01 7.53497e-12 3.14663e-10 * ----------------------------------------------------------------------------------------------------- 27 Si 1 -5.495164157552903e-01 -5.495164157556436e-01 3.53273e-13 8.83726e-12 2 1.145734154253585e+00 1.145734154260913e+00 7.32814e-12 2.94609e-12 3 -9.549937988879226e-01 -9.549937988902412e-01 2.31859e-12 1.08521e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 1.577156859618938e+00 1.577156859613887e+00 5.05063e-12 2.44309e-11 2 -9.256882411519846e-01 -9.256882411501108e-01 1.87372e-12 5.18408e-12 3 -7.086576571114447e-01 -7.086576571113117e-01 1.33005e-13 1.44177e-11 ----------------------------------------------------------------------------------------------------- 29 Si 1 2.489875688274851e+00 2.489875688269257e+00 5.59464e-12 4.67799e-11 2 -2.006694426338101e+00 -2.006694426332975e+00 5.12612e-12 5.04627e-11 3 9.415909188644814e-01 9.415909188693308e-01 4.84934e-12 4.12792e-10 * ----------------------------------------------------------------------------------------------------- 30 Si 1 -1.215181531341379e+00 -1.215181531340396e+00 9.82547e-13 1.33227e-11 2 -1.447663149732733e+00 -1.447663149737457e+00 4.72444e-12 9.53904e-12 3 3.867082931619225e-01 3.867082931617918e-01 1.30618e-13 3.61854e-11 ----------------------------------------------------------------------------------------------------- 31 Si 1 -9.592218762603979e-01 -9.592218762598645e-01 5.33351e-13 5.16853e-12 2 8.684854379139251e-01 8.684854379160912e-01 2.16616e-12 1.28765e-11 3 -8.352458150728080e-01 -8.352458150728190e-01 1.09912e-14 4.04543e-12 ----------------------------------------------------------------------------------------------------- 32 Si 1 1.002278665163311e+00 1.002278665162472e+00 8.38662e-13 1.21614e-11 2 -1.567474678699889e+00 -1.567474678698179e+00 1.70952e-12 7.14317e-12 3 -4.357956782408580e-01 -4.357956782401193e-01 7.38631e-13 8.67173e-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 = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 4.61463e-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 = Ti | a0 = 4.120838165283203 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 4.696549823283271e-01 4.696549823292361e-01 9.08940e-13 2.55496e-12 2 8.550671276792717e-01 8.550671276782091e-01 1.06259e-12 3.09663e-12 3 4.542662614538510e-01 4.542662614528474e-01 1.00359e-12 1.19155e-11 ----------------------------------------------------------------------------------------------------- 2 Ti 1 8.720969116278761e-01 8.720969116246368e-01 3.23930e-12 5.32419e-12 2 -1.691268995628101e+00 -1.691268995629449e+00 1.34803e-12 1.31017e-10 * 3 3.961106288081230e-01 3.961106288067133e-01 1.40971e-12 8.59174e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 9.659313163571295e-01 9.659313163569236e-01 2.05835e-13 4.59877e-12 2 2.912189675227756e-01 2.912189675188994e-01 3.87618e-12 1.82584e-11 3 -3.417275826774427e-01 -3.417275826780872e-01 6.44540e-13 1.40065e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.181843183643853e+00 -1.181843183642884e+00 9.69669e-13 5.30420e-12 2 -7.265043479819588e-01 -7.265043479822483e-01 2.89435e-13 3.05559e-11 3 -8.184719715675511e-01 -8.184719715695202e-01 1.96909e-12 1.79637e-11 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.679723196370099e+00 -1.679723196373084e+00 2.98495e-12 2.09390e-11 2 6.606950984915386e-01 6.606950984894259e-01 2.11275e-12 5.03519e-12 3 -7.005450800631355e-01 -7.005450800616094e-01 1.52611e-12 6.18083e-12 ----------------------------------------------------------------------------------------------------- 6 Ti 1 6.749733525370312e-01 6.749733525401050e-01 3.07387e-12 3.44980e-12 2 1.190096531703108e+00 1.190096531704368e+00 1.25944e-12 7.61413e-12 3 -1.242242973575588e+00 -1.242242973574046e+00 1.54166e-12 1.56357e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 1.512928806779125e+00 1.512928806777585e+00 1.53988e-12 3.98148e-12 2 -1.396688055664633e+00 -1.396688055664067e+00 5.65992e-13 5.77731e-11 3 2.089147769861530e+00 2.089147769863699e+00 2.16893e-12 9.64828e-12 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -2.599879660268210e+00 -2.599879660265462e+00 2.74802e-12 2.22187e-11 2 1.711593427162616e+00 1.711593427163465e+00 8.48877e-13 2.66549e-11 3 1.508814130540422e+00 1.508814130541989e+00 1.56719e-12 2.10847e-11 ----------------------------------------------------------------------------------------------------- 9 Ti 1 4.185626197987175e-01 4.185626197946182e-01 4.09928e-12 3.82161e-12 2 5.190305648200783e-01 5.190305648217063e-01 1.62803e-12 6.32128e-12 3 7.835810002192535e-01 7.835810002194250e-01 1.71529e-13 1.32621e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 1.374406386193707e-01 1.374406386179423e-01 1.42841e-12 8.96380e-12 2 -1.012580638567763e+00 -1.012580638568494e+00 7.30749e-13 1.38134e-12 3 9.848036765181227e-01 9.848036765192727e-01 1.14997e-12 2.32414e-12 ----------------------------------------------------------------------------------------------------- 11 Ti 1 1.024455178844612e+00 1.024455178846442e+00 1.82987e-12 5.94718e-11 2 2.216504556824107e+00 2.216504556824431e+00 3.24629e-13 4.51656e-11 3 -3.639940825326040e-01 -3.639940825355200e-01 2.91600e-12 1.12478e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 6.914855495464135e-01 6.914855495489023e-01 2.48879e-12 1.71585e-11 2 -8.088834983337314e-01 -8.088834983336066e-01 1.24789e-13 3.81517e-12 3 2.190717564075410e-01 2.190717564060665e-01 1.47454e-12 5.09814e-12 ----------------------------------------------------------------------------------------------------- 13 Ti 1 1.542016919892394e+00 1.542016919894599e+00 2.20446e-12 7.60831e-11 2 1.202931763088065e+00 1.202931763082920e+00 5.14477e-12 2.93143e-12 3 1.140653670529343e+00 1.140653670529534e+00 1.91180e-13 1.84404e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -1.448836832763831e+00 -1.448836832758780e+00 5.05129e-12 8.92597e-12 2 -1.337122566400378e+00 -1.337122566400199e+00 1.79634e-13 2.07856e-12 3 1.100374251421227e+00 1.100374251421399e+00 1.72085e-13 1.32956e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -1.403334237292505e+00 -1.403334237292822e+00 3.17080e-13 2.24116e-11 2 -3.577953858190169e-01 -3.577953858250780e-01 6.06110e-12 8.94146e-12 3 -7.491391752878633e-01 -7.491391752857197e-01 2.14362e-12 3.57454e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -8.478873760449726e-01 -8.478873760403760e-01 4.59655e-12 2.70692e-11 2 -1.255084450188967e+00 -1.255084450173255e+00 1.57125e-11 2.60669e-11 3 -9.339087312747978e-01 -9.339087312843473e-01 9.54947e-12 1.53473e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 7.607261397206555e-01 7.607261397202499e-01 4.05564e-13 3.87818e-11 2 6.195871841843140e-01 6.195871841855757e-01 1.26166e-12 7.26168e-11 3 6.453276111633099e-01 6.453276111557052e-01 7.60469e-12 1.13211e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 4.435085522921863e-01 4.435085522992483e-01 7.06207e-12 2.21257e-11 2 -1.395795199793705e+00 -1.395795199788276e+00 5.42921e-12 8.82405e-12 3 5.799382015706001e-01 5.799382015793715e-01 8.77143e-12 2.83590e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 1.504449211730557e-01 1.504449211723700e-01 6.85729e-13 1.14200e-11 2 8.136987402514426e-01 8.136987402528023e-01 1.35969e-12 1.07789e-11 3 -7.861231987621995e-01 -7.861231987610929e-01 1.10656e-12 1.08851e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 7.233115084882629e-01 7.233115084887595e-01 4.96603e-13 9.01867e-12 2 -2.498305922622711e-01 -2.498305922608929e-01 1.37812e-12 2.24943e-11 3 -8.827154149747102e-01 -8.827154149745000e-01 2.10165e-13 1.33197e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.814340008493498e-01 1.814340008418191e-01 7.53073e-12 3.54335e-11 2 6.856757343141955e-01 6.856757343098681e-01 4.32743e-12 3.68563e-10 * 3 2.855869497719910e-01 2.855869497709649e-01 1.02607e-12 5.64221e-12 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -9.095757119021676e-01 -9.095757119024038e-01 2.36255e-13 1.98547e-11 2 -1.058172220640433e-01 -1.058172220631166e-01 9.26731e-13 3.24821e-11 3 -1.005667991756240e+00 -1.005667991761032e+00 4.79194e-12 1.28174e-10 * ----------------------------------------------------------------------------------------------------- 23 Ti 1 -8.226023064868286e-01 -8.226023064880876e-01 1.25899e-12 1.23016e-11 2 6.193005276159564e-01 6.193005276287673e-01 1.28109e-11 2.50151e-10 * 3 -2.756987166954546e-01 -2.756987166976453e-01 2.19069e-12 5.67979e-12 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.153072917028237e+00 1.153072917034285e+00 6.04805e-12 2.27001e-11 2 -1.151458560877501e+00 -1.151458560881209e+00 3.70792e-12 4.04812e-11 3 -4.248387562471496e-01 -4.248387562489778e-01 1.82826e-12 7.98922e-12 ----------------------------------------------------------------------------------------------------- 25 Ti 1 1.181506426785519e-01 1.181506426779220e-01 6.29899e-13 2.32348e-11 2 1.435055385365228e+00 1.435055385348103e+00 1.71250e-11 3.70335e-11 3 4.197115502404298e-01 4.197115502412057e-01 7.75879e-13 6.00292e-12 ----------------------------------------------------------------------------------------------------- 26 Ti 1 3.371246332010772e-01 3.371246332067430e-01 5.66580e-12 1.18959e-11 2 -1.162229614438817e+00 -1.162229614441606e+00 2.78844e-12 1.60092e-11 3 -6.573645558869700e-01 -6.573645558886304e-01 1.66045e-12 1.13576e-11 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -1.652846252016421e+00 -1.652846252016420e+00 1.11022e-15 1.11005e-11 2 1.542978327265695e+00 1.542978327262137e+00 3.55826e-12 9.36340e-12 3 2.740951569419243e-01 2.740951569442839e-01 2.35961e-12 4.26661e-11 ----------------------------------------------------------------------------------------------------- 28 Ti 1 3.800034894360799e-01 3.800034894415592e-01 5.47923e-12 1.14647e-11 2 -8.972084335637486e-01 -8.972084335633121e-01 4.36429e-13 1.61645e-11 3 -3.438083192215675e-01 -3.438083192236391e-01 2.07157e-12 3.15925e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 1.470455876870218e+00 1.470455876867747e+00 2.47069e-12 5.53495e-11 2 7.479026901588071e-01 7.479026901511470e-01 7.66009e-12 1.45221e-10 * 3 -7.037206152569495e-01 -7.037206152563448e-01 6.04738e-13 1.58654e-11 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.779588139873484e-01 1.779588139827474e-01 4.60099e-12 6.64862e-11 2 -8.068861411116531e-01 -8.068861411037618e-01 7.89135e-12 1.63187e-11 3 4.163729007986888e-01 4.163729007991848e-01 4.95992e-13 2.10802e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -8.026952849439906e-01 -8.026952849403109e-01 3.67961e-12 2.30587e-11 2 7.089226503061274e-02 7.089226502902156e-02 1.59119e-12 5.66833e-11 3 -6.830191450515832e-01 -6.830191450521533e-01 5.70100e-13 3.06777e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -8.565137303231332e-01 -8.565137303223455e-01 7.87703e-13 4.69391e-12 2 -8.270751887815136e-01 -8.270751887862644e-01 4.75076e-12 4.19581e-11 3 -3.848692054145690e-01 -3.848692054198344e-01 5.26534e-12 6.89721e-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 = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 4.15067e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = C Si Ti | a0 = 3.6231763426308436 | (Configuration in file "config-CSiTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 1.087987104434576e+00 1.087987104434791e+00 2.14939e-13 1.33005e-11 2 2.199196430414260e+00 2.199196430414171e+00 8.92619e-14 2.70006e-13 3 1.031195509454352e+00 1.031195509456890e+00 2.53797e-12 1.27187e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 1.220913071992938e+00 1.220913071996870e+00 3.93263e-12 2.96430e-12 2 -1.119451999584903e+01 -1.119451999586141e+01 1.23812e-11 6.79758e-11 3 -5.035026806846733e+00 -5.035026806842246e+00 4.48708e-12 1.47976e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 7.373262068961298e-01 7.373262068868895e-01 9.24028e-12 3.78515e-11 2 -1.246944509319132e+00 -1.246944509323517e+00 4.38516e-12 2.31832e-11 3 5.571439277616339e-02 5.571439277761474e-02 1.45135e-12 6.48939e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -1.068235549545675e+00 -1.068235549547289e+00 1.61426e-12 3.39877e-11 2 -3.155938892341311e+00 -3.155938892002380e+00 3.38931e-10 7.75310e-09 * 3 4.223862419521357e+00 4.223862419535863e+00 1.45066e-11 2.15851e-09 * ----------------------------------------------------------------------------------------------------- 5 Si 1 5.240930346968910e+00 5.240930346969837e+00 9.27258e-13 9.61720e-12 2 5.346447662187073e+00 5.346447662190231e+00 3.15836e-12 4.29923e-11 3 5.020592986764935e+00 5.020592986765789e+00 8.53539e-13 2.64793e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -4.360078090954736e+00 -4.360078090955488e+00 7.52287e-13 2.30020e-11 2 -5.574925944074542e+00 -5.574925944069739e+00 4.80238e-12 2.21823e-11 3 4.700811042057366e+00 4.700811042052986e+00 4.38050e-12 6.02407e-11 ----------------------------------------------------------------------------------------------------- 7 C 1 -1.767455884561115e+00 -1.767455884560774e+00 3.41949e-13 2.72071e-11 2 7.304241748918858e+00 7.304241748921656e+00 2.79865e-12 9.33911e-11 3 -4.791019912108653e+00 -4.791019912106549e+00 2.10409e-12 6.90026e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.279578514731870e+00 -1.279578514731234e+00 6.35936e-13 5.97415e-11 2 -8.772305046207589e-01 -8.772305046201561e-01 6.02851e-13 3.82373e-11 3 -2.668510067164109e+00 -2.668510067167590e+00 3.48077e-12 3.33067e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 -9.859099511189143e+00 -9.859099511182984e+00 6.15863e-12 8.63434e-11 2 -2.524296851454711e+00 -2.524296851454237e+00 4.74287e-13 4.60032e-12 3 -5.686913951605653e+00 -5.686913951608735e+00 3.08109e-12 9.74421e-12 ----------------------------------------------------------------------------------------------------- 10 Ti 1 8.126246253503014e+00 8.126246253499318e+00 3.69660e-12 2.28937e-11 2 6.141178673655352e+00 6.141178673659182e+00 3.82983e-12 3.63878e-11 3 -1.313158620611307e+00 -1.313158620611031e+00 2.75557e-13 6.65719e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 5.405262970240066e+00 5.405262970244694e+00 4.62830e-12 1.19922e-10 2 4.357388221960105e+00 4.357388221960804e+00 6.98996e-13 8.47855e-12 3 9.952926918170595e+00 9.952926918160420e+00 1.01750e-11 4.03642e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 7.041420794952978e-01 7.041420795016984e-01 6.40055e-12 2.61190e-11 2 2.757829553693153e+00 2.757829566157727e+00 1.24646e-08 1.91129e-08 * 3 7.930466594306528e+00 7.930466594277287e+00 2.92406e-11 3.13044e-09 * ----------------------------------------------------------------------------------------------------- 13 Si 1 9.327525140016926e+00 9.327525139993218e+00 2.37073e-11 4.93650e-11 2 1.156724150220997e+00 1.156724150223986e+00 2.98916e-12 3.14602e-11 3 4.782871262767624e+00 4.782871262767614e+00 9.76996e-15 4.86367e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -6.207188892037148e+00 -6.207188892037369e+00 2.21156e-13 3.13776e-11 2 -3.297316247765239e+00 -3.297316247763069e+00 2.17071e-12 3.46221e-11 3 6.304036338402284e+00 6.304036338407438e+00 5.15410e-12 5.87459e-11 ----------------------------------------------------------------------------------------------------- 15 C 1 -2.483999829004773e+00 -2.483999829009317e+00 4.54436e-12 2.89151e-11 2 1.616964359668397e+00 1.616964359665915e+00 2.48246e-12 7.70721e-11 3 1.121661396059322e+00 1.121661396062011e+00 2.68874e-12 6.36668e-12 ----------------------------------------------------------------------------------------------------- 16 C 1 4.719938940872360e+00 4.719938940870839e+00 1.52145e-12 6.41442e-12 2 -2.884101950083824e+00 -2.884101950081082e+00 2.74225e-12 4.20366e-11 3 -3.262125848984847e+00 -3.262125848991200e+00 6.35270e-12 1.20965e-11 ----------------------------------------------------------------------------------------------------- 17 Si 1 4.089421279294939e+00 4.089421279293369e+00 1.57030e-12 3.99325e-12 2 9.232096379259198e-01 9.232096379174917e-01 8.42815e-12 1.44710e-11 3 -5.306223189622444e+00 -5.306223189622329e+00 1.15463e-13 8.76454e-12 ----------------------------------------------------------------------------------------------------- 18 C 1 -9.402718948091668e+00 -9.402718948118467e+00 2.67999e-11 2.20439e-06 * 2 9.594094230995278e-01 9.594094230795049e-01 2.00229e-11 1.00444e-05 * 3 4.804676370612493e+00 4.804676370607114e+00 5.37970e-12 5.82965e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 2.987414683098885e+00 2.987414683096097e+00 2.78799e-12 3.93001e-11 2 -1.582394270857945e+00 -1.582394270853084e+00 4.86078e-12 8.79117e-10 * 3 8.575180870239171e-02 8.575180870083680e-02 1.55491e-12 4.37164e-11 ----------------------------------------------------------------------------------------------------- 20 Si 1 -3.935295734864193e-02 -3.935295733930232e-02 9.33961e-12 6.83175e-11 2 -5.321530308774054e+00 -5.321530308782608e+00 8.55493e-12 1.42996e-10 3 4.470053902264906e+00 4.470053902261942e+00 2.96474e-12 2.19971e-10 ----------------------------------------------------------------------------------------------------- 21 C 1 4.834686175059264e+00 4.834686175062119e+00 2.85549e-12 3.21370e-11 2 3.154416429657420e+00 3.154416429656108e+00 1.31184e-12 7.80576e-12 3 2.188679327378462e+00 2.188679327362782e+00 1.56799e-11 5.00568e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 -7.260555933517549e+00 -7.260555933518820e+00 1.27098e-12 5.85150e-11 2 -1.630069150903046e+00 -1.630069150855466e+00 4.75802e-11 3.98385e-10 * 3 -5.433459913031237e+00 -5.433459913029479e+00 1.75859e-12 1.94120e-11 ----------------------------------------------------------------------------------------------------- 23 Si 1 -5.940984415550996e+00 -5.940984415552542e+00 1.54632e-12 1.24709e-11 2 3.487377772088319e+00 3.487377772085343e+00 2.97673e-12 2.60467e-11 3 -3.647463282849338e+00 -3.647463282846038e+00 3.30003e-12 8.62164e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 5.997558792279844e+00 5.997558792292058e+00 1.22142e-11 1.89983e-09 * 2 -1.206539115130352e-01 -1.206539115205230e-01 7.48783e-12 1.23462e-10 3 -2.946668963182783e-01 -2.946668963143004e-01 3.97793e-12 2.70819e-11 ----------------------------------------------------------------------------------------------------- 25 Si 1 5.238838597002426e+00 5.238838596998521e+00 3.90532e-12 3.28072e-10 * 2 1.069786239288173e+01 1.069786239288658e+01 4.84945e-12 2.48654e-10 3 -9.111593791465651e+00 -9.111593791465877e+00 2.25597e-13 9.43174e-11 ----------------------------------------------------------------------------------------------------- 26 C 1 -4.565522250303913e+00 -4.565522250301761e+00 2.15206e-12 3.54268e-11 2 -3.268065557779572e+00 -3.268065557799895e+00 2.03233e-11 3.44724e-11 3 2.407749027738100e+00 2.407749027731910e+00 6.18972e-12 6.30322e-11 ----------------------------------------------------------------------------------------------------- 27 C 1 -6.021327623267998e+00 -6.021327623296593e+00 2.85949e-11 1.73048e-10 2 1.982305254363005e+00 1.982305254353716e+00 9.28946e-12 1.23437e-10 3 -4.941613198369945e-01 -4.941613198278280e-01 9.16645e-12 1.80824e-11 ----------------------------------------------------------------------------------------------------- 28 Si 1 7.106202942174944e+00 7.106202942178224e+00 3.28004e-12 2.86358e-11 2 -1.707502345531395e+00 -1.707502345534532e+00 3.13682e-12 1.16774e-10 3 -2.631015220503661e+00 -2.631015220505839e+00 2.17781e-12 5.26694e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 6.537789868991496e+00 6.537789868990163e+00 1.33316e-12 5.57421e-12 2 2.965733536960516e+00 2.965733536968558e+00 8.04201e-12 4.79408e-11 3 3.745429264022792e+00 3.745429264028971e+00 6.17950e-12 1.94326e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 -6.329195311659389e+00 -6.329195311666549e+00 7.15961e-12 1.41700e-11 2 -6.342373765705634e+00 -6.342373765657086e+00 4.85487e-11 8.44947e-10 * 3 -7.216970701704764e+00 -7.216970701700251e+00 4.51283e-12 8.12799e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -2.290683067641165e+00 -2.290683067638457e+00 2.70806e-12 3.67080e-11 2 -5.766304661125446e-01 -5.766304661119568e-01 5.87863e-13 1.22742e-11 3 -1.252536990560199e+00 -1.252536990556125e+00 4.07363e-12 2.28113e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -4.486207672916215e+00 -4.486207672904845e+00 1.13696e-11 4.21441e-11 2 -3.745790575008870e+00 -3.745790575013718e+00 4.84812e-12 1.83218e-11 3 -4.681632047785830e+00 -4.681632047793409e+00 7.57883e-12 2.34648e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 2.37329e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.61463e-10 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.61463e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.