Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2022-07-11 19:00:31) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_PascuetFernandez_2015_AlU__MO_596300673917_001 Supported species : Al U 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 = Al | a0 = 4.049999237060547 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -2.808056533973172e+01 -3.258404779728331e+01 4.50348e+00 1.20023e+02 2 -3.428293702351743e+01 -5.121239341986152e+01 1.69295e+01 7.68294e+01 3 -3.916443733838968e+01 -1.060948755562569e+02 6.69304e+01 8.20899e+01 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.636108952398105e+01 -1.016511550075520e+02 7.52901e+01 1.28998e+05 2 7.384253954267894e+01 3.586012450657077e+02 2.84759e+02 3.09513e+01 3 -4.059215738187745e+01 -2.082671093876021e+02 1.67675e+02 5.04820e+01 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.397883989385167e+01 1.622764280933916e+02 1.38298e+02 1.04512e+05 2 -5.067791629462617e+01 -3.479714531265781e+02 2.97294e+02 9.57654e+01 3 1.333214309629764e+01 8.135138498794549e+01 6.80192e+01 9.46084e+04 ----------------------------------------------------------------------------------------------------- 4 Al 1 -3.120902035589232e+01 -2.358853638415749e+02 2.04676e+02 9.29238e+04 2 4.706387577848383e+01 4.173431830093323e+02 3.70279e+02 8.76572e+04 3 2.344661959873219e+01 2.090281753059899e+02 1.85582e+02 8.48764e+04 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.924228441608746e+01 2.474871194841544e+02 2.18245e+02 8.09394e+04 2 -7.600205026648973e+01 -7.196484441153771e+02 6.43646e+02 8.14396e+04 3 -1.916814306311691e+01 -1.742101336186562e+02 1.55042e+02 3.28147e+01 ----------------------------------------------------------------------------------------------------- 6 Al 1 4.090424237071905e+01 4.471660785795593e+02 4.06262e+02 8.95939e+01 2 2.372828751767637e+00 1.531832572042913e+01 1.29455e+01 7.42106e+04 3 -4.775511346919189e+01 -5.741123532531306e+02 5.26357e+02 3.42778e+01 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.925534652820918e+01 6.798455176763782e+02 6.20590e+02 6.85596e+04 2 -9.859317683496629e+01 -1.159206261490728e+03 1.06061e+03 4.81626e+01 3 -8.872167572917613e+01 -9.933449175659198e+02 9.04623e+02 4.31985e+01 ----------------------------------------------------------------------------------------------------- 8 Al 1 -7.952931323544324e+01 -1.132158185503192e+03 1.05263e+03 4.06592e+01 2 3.808534399407107e+01 5.061292224790595e+02 4.68044e+02 6.57054e+04 3 2.579451080823904e+01 4.068023971794828e+02 3.81008e+02 6.47137e+04 ----------------------------------------------------------------------------------------------------- 9 Al 1 -5.375150735387625e+01 -7.300744535694917e+02 6.76323e+02 5.93127e+01 2 -7.333562498082085e+01 -9.949241016633738e+02 9.21588e+02 5.14180e+01 3 -6.616137020679221e+01 -9.207042548929767e+02 8.54543e+02 8.12158e+01 ----------------------------------------------------------------------------------------------------- 10 Al 1 6.747598590645532e+01 9.477600018571429e+02 8.80284e+02 6.08953e+04 2 7.871991808975531e+01 1.223698828937588e+03 1.14498e+03 5.79775e+04 3 -5.720116715873284e+01 -9.029020786631460e+02 8.45701e+02 7.33542e+01 ----------------------------------------------------------------------------------------------------- 11 Al 1 2.567858211408040e+01 4.132016742349952e+02 3.87523e+02 5.84349e+04 2 -8.087565357936217e+01 -1.531019140549426e+03 1.45014e+03 5.67052e+04 3 4.324988311878558e+01 8.341494930731787e+02 7.90900e+02 5.70594e+04 ----------------------------------------------------------------------------------------------------- 12 Al 1 -6.936303341447119e+01 -1.174810073473214e+03 1.10545e+03 4.56056e+01 2 5.853980173076788e+01 9.991469045559752e+02 9.40607e+02 5.38524e+04 3 5.104035527463824e+01 8.482418983900643e+02 7.97202e+02 5.51864e+04 ----------------------------------------------------------------------------------------------------- 13 Al 1 -6.977594363690147e+01 -1.116805913867932e+03 1.04703e+03 7.01794e+01 2 -5.671147316687945e+01 -9.289244574690453e+02 8.72213e+02 1.00125e+02 3 -1.456852070280623e+02 -2.520179643422856e+03 2.37449e+03 5.42776e+04 ----------------------------------------------------------------------------------------------------- 14 Al 1 5.021283666511319e+01 8.991859082224213e+02 8.48973e+02 7.01374e+01 2 4.927900187239561e+01 9.003341261116074e+02 8.51055e+02 3.53811e+01 3 -4.677514527498771e+01 -8.698683049428514e+02 8.23093e+02 2.09704e+01 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.525574133848233e+02 2.844944874743775e+03 2.69239e+03 4.96565e+04 2 -7.103988177140667e+01 -1.206602979334076e+03 1.13556e+03 9.06962e+01 3 5.098092542990731e+01 9.004563496259034e+02 8.49475e+02 5.04184e+04 ----------------------------------------------------------------------------------------------------- 16 Al 1 -7.938251342127198e+01 -1.406275743654116e+03 1.32689e+03 4.27302e+01 2 1.540094252716715e+02 3.052948924204224e+03 2.89894e+03 5.15275e+01 3 3.947181357410469e+01 6.798175723289605e+02 6.40346e+02 4.91169e+04 ----------------------------------------------------------------------------------------------------- 17 Al 1 -6.580539666544445e+01 -1.461021407791711e+03 1.39522e+03 4.18070e+01 2 -5.126475875851624e+01 -1.149507557171903e+03 1.09824e+03 5.32995e+01 3 -3.328285795397647e+01 -7.059492565061975e+02 6.72666e+02 4.52228e+01 ----------------------------------------------------------------------------------------------------- 18 Al 1 4.930154322568938e+01 1.244792398297264e+03 1.19549e+03 4.75979e+04 2 8.592856228530222e+01 2.288697909392162e+03 2.20277e+03 4.72959e+04 3 -4.340954317550826e+01 -1.151342012447959e+03 1.10793e+03 3.49067e+01 ----------------------------------------------------------------------------------------------------- 19 Al 1 4.545894890209750e+01 1.007852049220404e+03 9.62393e+02 4.65744e+04 2 -6.661737292101400e+01 -1.595086172330937e+03 1.52847e+03 8.14715e+01 3 5.049376242971186e+01 1.268470886792653e+03 1.21798e+03 4.43493e+04 ----------------------------------------------------------------------------------------------------- 20 Al 1 -4.075586335406454e+01 -9.804550591274549e+02 9.39699e+02 3.79085e+01 2 5.037234762169869e+01 1.189676021720457e+03 1.13930e+03 4.53153e+04 3 4.613320491822792e+01 1.143849953875731e+03 1.09772e+03 4.33666e+04 ----------------------------------------------------------------------------------------------------- 21 Al 1 -8.817938595981541e+01 -2.006391165428775e+03 1.91821e+03 2.43765e+01 2 -6.475875261306692e+01 -1.507111449596706e+03 1.44235e+03 6.63819e+01 3 4.448637856323566e+01 9.382285797464938e+02 8.93742e+02 4.32931e+04 ----------------------------------------------------------------------------------------------------- 22 Al 1 7.713543070590634e+01 1.881021415237734e+03 1.80389e+03 4.22102e+04 2 1.040836924390201e+02 2.440292715318780e+03 2.33621e+03 8.06890e+01 3 6.431290602149754e+01 1.509593554356184e+03 1.44528e+03 4.83565e+01 ----------------------------------------------------------------------------------------------------- 23 Al 1 1.761032825046029e+01 4.810118581961542e+02 4.63402e+02 4.14582e+04 2 -1.260149132909650e+01 -3.541475631341746e+02 3.41546e+02 1.75741e+01 3 3.016090561433343e+01 8.367853588319012e+02 8.06624e+02 4.09974e+04 ----------------------------------------------------------------------------------------------------- 24 Al 1 4.501473067771114e-01 2.276464874160411e+01 2.23145e+01 4.15620e+04 2 2.669965800943188e+01 7.705040254583364e+02 7.43804e+02 4.19956e+04 3 2.369930776163612e+01 6.163315308996025e+02 5.92632e+02 4.02635e+04 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.514349640886692e+01 -1.594608183357346e+03 1.52946e+03 2.80898e+01 2 -6.059609059499238e+01 -1.655327071040612e+03 1.59473e+03 2.80166e+01 3 -3.292188635929972e+01 -8.947086894202880e+02 8.61787e+02 2.58101e+01 ----------------------------------------------------------------------------------------------------- 26 Al 1 3.727722220453465e+01 9.470463796606746e+02 9.09769e+02 4.08191e+04 2 9.717783867130942e+01 2.631956999049589e+03 2.53478e+03 3.92658e+04 3 -7.301973636143164e+01 -1.831916620001877e+03 1.75890e+03 3.39657e+01 ----------------------------------------------------------------------------------------------------- 27 Al 1 4.697067981273893e+01 1.273061659828287e+03 1.22609e+03 4.02767e+04 2 -1.233657448431472e+02 -3.326921179949669e+03 3.20356e+03 7.84640e+01 3 7.541461848066059e+01 2.023267445260493e+03 1.94785e+03 3.84351e+04 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.162981713137114e+01 -2.486064133708344e+03 2.39443e+03 3.38881e+01 2 7.201970489069286e+01 1.963042486102492e+03 1.89102e+03 3.50617e+01 3 4.574109990875706e+01 1.283792339922069e+03 1.23805e+03 3.62518e+01 ----------------------------------------------------------------------------------------------------- 29 Al 1 -5.872570995948617e+01 -1.880317400029570e+03 1.82159e+03 3.35592e+01 2 -8.713159744900055e+01 -2.752343665997952e+03 2.66521e+03 2.35075e+00 3 1.795894004675235e+00 1.118266363875136e+02 1.10031e+02 3.80030e+04 ----------------------------------------------------------------------------------------------------- 30 Al 1 6.232451684829660e+01 1.908631261599403e+03 1.84631e+03 3.71492e+04 2 6.392192349150704e+01 1.934751214825897e+03 1.87083e+03 3.81862e+01 3 -2.585474527932593e+00 -5.605864951647036e+01 5.34732e+01 4.93919e+01 ----------------------------------------------------------------------------------------------------- 31 Al 1 5.171009595969420e+01 1.507488037740774e+03 1.45578e+03 3.67297e+04 2 -4.685943557058383e+01 -1.393721166760071e+03 1.34686e+03 2.35149e+01 3 4.811288814571027e+01 1.466943584115104e+03 1.41883e+03 3.64150e+04 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.014821126508325e+01 2.730601577174184e+02 2.62912e+02 3.68512e+04 2 5.259749555693229e+01 1.580855184896071e+03 1.52826e+03 3.61085e+04 3 5.877669827932539e+01 1.840878052508697e+03 1.78210e+03 3.58738e+04 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 9.83940e-01 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 = U | a0 = 4.480948448181152 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 -6.872559136607178e-01 -6.846940430422594e-01 2.56187e-03 5.08149e+00 * 2 -7.900872541233124e-01 -7.895397890142777e-01 5.47465e-04 2.02686e+00 * 3 -1.241485062126054e+00 -1.241485673047300e+00 6.10921e-07 1.25326e+00 * ----------------------------------------------------------------------------------------------------- 2 U 1 -1.188762564320466e+00 -2.081660457302182e+00 8.92898e-01 2.26427e-01 * 2 -1.164192397275902e+00 -1.161170893164182e+00 3.02150e-03 2.23192e-02 * 3 -8.551382201837000e-01 -2.601800512831412e+00 1.74666e+00 1.69002e-01 * ----------------------------------------------------------------------------------------------------- 3 U 1 1.141628106268976e+00 8.197683507929808e-01 3.21860e-01 7.31508e-02 * 2 -4.704318268441257e+00 -5.130303828428432e+00 4.25986e-01 2.14389e-02 * 3 -1.132434952968688e+00 -2.328254706996813e+00 1.19582e+00 2.82032e-02 * ----------------------------------------------------------------------------------------------------- 4 U 1 -3.547359274028382e+00 -5.354275547873433e+00 1.80692e+00 5.50179e-03 * 2 3.015436428353452e+00 9.689655637262093e-01 2.04647e+00 4.98615e+00 * 3 -1.179520942035676e+00 -1.989441255162419e+00 8.09920e-01 5.78489e-03 * ----------------------------------------------------------------------------------------------------- 5 U 1 -7.954923527858355e-01 -5.990934259070991e-01 1.96399e-01 1.89893e+00 * 2 -3.094454241025201e+00 -2.846526024058705e+00 2.47928e-01 9.09995e-03 * 3 -2.717012139517371e+00 -2.333853362704154e+00 3.83159e-01 5.88934e-03 * ----------------------------------------------------------------------------------------------------- 6 U 1 3.624019495930818e+00 3.356415420471623e+00 2.67604e-01 5.90303e-04 * 2 -6.380165566794449e-01 -9.198197169416864e-01 2.81803e-01 3.85551e-04 3 -4.153673939337529e+00 -3.777357384889423e+00 3.76317e-01 1.85905e-01 * ----------------------------------------------------------------------------------------------------- 7 U 1 5.111704963052161e+00 3.907005503708633e+00 1.20470e+00 6.27850e-04 * 2 -4.156523713232397e+00 -3.299502774801311e+00 8.57021e-01 1.01893e-03 * 3 -2.053822579178190e-01 -4.829684097516538e-01 2.77586e-01 2.20290e-04 ----------------------------------------------------------------------------------------------------- 8 U 1 -3.925927788946155e+00 7.114156245025487e-01 4.63734e+00 2.36994e-03 * 2 5.526023968254382e+00 -1.661618087884132e+00 7.18764e+00 1.90969e-04 3 2.613658436496955e+00 -3.319568232754229e-01 2.94562e+00 1.19278e-04 ----------------------------------------------------------------------------------------------------- 9 U 1 -2.136884063818809e+00 -2.247005549211681e+00 1.10121e-01 7.12433e-05 2 -4.160544303060374e-01 1.707495781822710e-01 5.86804e-01 3.85511e-03 * 3 -1.399710780351883e+00 -2.061594897618740e+00 6.61884e-01 2.03649e-05 ----------------------------------------------------------------------------------------------------- 10 U 1 -2.111291047989996e+00 -1.039208511896411e+00 1.07208e+00 1.19525e-05 2 5.379917762699434e+00 2.385796694686034e+00 2.99412e+00 3.66107e-06 3 -6.818134238268443e+00 -3.023857294340785e+00 3.79428e+00 5.28140e-05 ----------------------------------------------------------------------------------------------------- 11 U 1 -2.010638741565230e+00 -2.181221583548114e+00 1.70583e-01 1.89633e-06 2 -1.024410762391255e+01 -1.441616674136888e-02 1.02297e+01 6.48980e-06 3 7.293666193885313e+00 -9.249343741321572e-01 8.21860e+00 1.26329e-06 ----------------------------------------------------------------------------------------------------- 12 U 1 -4.870819139333594e+00 -4.109019673921839e+00 7.61799e-01 8.73635e-07 2 2.878364016620775e+00 3.623485206126092e+00 7.45121e-01 5.17626e-05 3 -1.068739298366428e+00 -1.742029747859607e+00 6.73290e-01 2.93843e-06 ----------------------------------------------------------------------------------------------------- 13 U 1 9.144585437925381e-01 -3.047186567550474e-01 1.21918e+00 4.72909e-07 2 -1.914216836399400e+00 -1.027795379052953e-02 1.90394e+00 1.05569e-06 3 -7.917117384473123e+00 -8.202354073611996e+00 2.85237e-01 9.16378e-07 ----------------------------------------------------------------------------------------------------- 14 U 1 3.389486877565530e+00 3.389474090698693e+00 1.27869e-05 2.95947e-08 2 3.559085247326164e+00 3.559125340339106e+00 4.00930e-05 2.71288e-07 3 -3.651039994160931e+00 -3.650958610942716e+00 8.13832e-05 1.92617e-06 ----------------------------------------------------------------------------------------------------- 15 U 1 4.164819399033217e+00 7.216423354661763e+00 3.05160e+00 1.15433e-06 2 -4.543962900838926e+00 -3.103004856417349e+00 1.44096e+00 7.15827e-07 3 3.754197153354180e+00 1.570135826192831e+00 2.18406e+00 7.84314e-08 ----------------------------------------------------------------------------------------------------- 16 U 1 1.544420282811771e+00 -1.459306373084470e+00 3.00373e+00 1.57038e-08 2 8.620551997588692e+00 8.243613299193809e+00 3.76939e-01 2.44771e-09 3 3.362331455100764e+00 6.566776896933202e-01 2.70565e+00 6.37972e-09 ----------------------------------------------------------------------------------------------------- 17 U 1 -9.697913375007181e-01 -2.637952938459601e+00 1.66816e+00 1.59821e-08 2 -3.323816118847642e-01 -2.355925724766732e+00 2.02354e+00 1.26122e-08 3 2.711539098171063e+00 2.363161826849658e+00 3.48377e-01 1.48284e-08 ----------------------------------------------------------------------------------------------------- 18 U 1 -4.409635134002525e+00 -1.658926735890528e+00 2.75071e+00 7.62604e-10 2 -2.091738927734264e+00 -3.018614238270980e+00 9.26875e-01 1.21416e-08 3 1.320303474343190e+00 2.451989001791366e+00 1.13169e+00 1.68722e-08 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.310227150081518e-01 -1.643934320817376e-01 3.33707e-02 4.64659e-10 2 1.353774045645987e+00 -1.617847016149653e-01 1.51556e+00 2.62633e-09 3 -1.264460153218399e+00 2.160979913299252e-01 1.48056e+00 1.78541e-09 ----------------------------------------------------------------------------------------------------- 20 U 1 1.098479108190543e+00 -1.744164351357510e+00 2.84264e+00 6.27562e-10 2 -2.404503086681713e+00 -1.995071321515372e+00 4.09432e-01 6.96338e-09 3 1.471088228148770e-01 2.555449307896490e+00 2.40834e+00 7.85780e-11 ----------------------------------------------------------------------------------------------------- 21 U 1 -3.256003363129840e-01 9.673058331146425e-01 1.29291e+00 2.64454e-10 2 -1.776547786165100e+00 -3.978192509606344e+00 2.20164e+00 6.52829e-09 3 2.053918991701010e+00 2.157678492172264e+00 1.03760e-01 6.30841e-09 ----------------------------------------------------------------------------------------------------- 22 U 1 3.010406326342820e+00 3.882866442718282e+00 8.72460e-01 8.09945e-09 2 -4.447852495677862e-01 -9.762869934127797e-01 5.31502e-01 2.49043e-10 3 7.726911146063746e-02 8.708823494239790e-01 7.93613e-01 3.18432e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 4.965736030114238e-01 4.965823902671426e-01 8.78726e-06 2.63080e-11 2 -5.746565169242522e-01 -5.746524431625559e-01 4.07376e-06 3.26560e-10 3 4.868195109542654e-01 4.868327210087015e-01 1.32101e-05 4.14762e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 -1.717695485785832e+00 1.528619913010677e-01 1.87056e+00 1.02019e-08 2 -7.039102733128574e+00 -4.165000031245206e+00 2.87410e+00 4.90748e-10 3 5.426803733973488e+00 5.170027564907575e+00 2.56776e-01 7.53120e-10 ----------------------------------------------------------------------------------------------------- 25 U 1 -5.199722569437530e+00 -8.072726848281759e+00 2.87300e+00 1.20158e-10 2 -3.491005347275955e+00 -1.813620216559799e+00 1.67739e+00 1.10980e-11 3 -3.335453499008100e+00 -1.114489850399855e+00 2.22096e+00 4.77025e-11 ----------------------------------------------------------------------------------------------------- 26 U 1 2.503089891334426e+00 1.641371527108454e+00 8.61718e-01 1.78249e-08 2 6.517948973616067e+00 8.129677589042471e+00 1.61173e+00 8.12133e-10 3 -9.642457280061369e-01 -3.798614660837741e-01 5.84384e-01 1.17708e-08 ----------------------------------------------------------------------------------------------------- 27 U 1 -3.087765141710881e+00 -2.511913761874917e-01 2.83657e+00 4.46280e-08 2 -1.336111283069831e+00 1.532684619406517e-01 1.48938e+00 2.63252e-09 3 9.266873507298628e+00 9.435134370003576e+00 1.68261e-01 1.12291e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 -3.001063823015433e+00 -3.000631332409212e+00 4.32491e-04 6.35027e-09 2 2.826591401117484e+00 2.826624105185664e+00 3.27041e-05 4.23590e-10 3 3.120890054969971e+00 3.120864202058713e+00 2.58529e-05 1.08621e-08 ----------------------------------------------------------------------------------------------------- 29 U 1 3.426445597933922e+00 2.120536596786807e+00 1.30591e+00 8.81118e-09 2 3.522549052637208e+00 1.488806958265799e+00 2.03374e+00 2.97497e-09 3 -1.263136982514129e+01 -1.975222423464642e+00 1.06561e+01 2.47673e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 1.728459054189994e+00 3.192322719179070e+00 1.46386e+00 2.31395e-10 2 2.939554806112411e+00 4.132506071314282e+00 1.19295e+00 1.34072e-09 3 2.210683071249064e+00 2.195574856425523e+00 1.51082e-02 9.00584e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 6.816480841971482e+00 4.733506217507476e+00 2.08297e+00 1.52212e-10 2 1.980999398327218e+00 1.313252520330832e+00 6.67747e-01 3.21036e-10 3 4.852926179760511e+00 4.359800393339695e+00 4.93126e-01 6.49246e-10 ----------------------------------------------------------------------------------------------------- 32 U 1 1.146255337793612e+00 1.128794659717560e+00 1.74607e-02 4.70998e-08 2 3.035969666367396e+00 2.595858965743381e+00 4.40111e-01 1.99718e-09 3 1.835929619547653e+00 1.762103508570598e+00 7.38261e-02 9.69028e-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 = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 7.09599e+02 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 = Al U | a0 = 4.478747534751892 | (Configuration in file "config-AlU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -6.195975215968870e+01 -5.869681656592749e+01 3.26294e+00 2.50233e+01 2 -6.671292878106910e+01 -1.010005193367825e+02 3.42876e+01 2.69938e+01 3 -1.840571243639365e+01 -3.633886656738832e+01 1.79332e+01 5.30096e+04 ----------------------------------------------------------------------------------------------------- 2 U 1 5.016906699028797e+01 1.173428729047773e+02 6.71738e+01 4.77464e+04 2 4.856850073586963e+01 1.327592701017675e+02 8.41908e+01 4.45088e+04 3 -4.955198998440249e+01 -1.456122828905391e+02 9.60603e+01 4.26271e+04 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.379226225207433e+01 4.472479500232112e+01 3.09325e+01 3.97429e+04 2 -5.968048066739335e+01 -2.025790998614314e+02 1.42899e+02 1.12453e+01 3 -3.410685800715810e+01 -1.185787583396564e+02 8.44719e+01 2.30982e+01 ----------------------------------------------------------------------------------------------------- 4 Al 1 -5.988989682047632e+01 -2.325867386519472e+02 1.72697e+02 2.04426e+01 2 1.680882492178966e+01 6.970507541157511e+01 5.28963e+01 3.30885e+01 3 -2.294759128572305e+01 -9.090689011275033e+01 6.79593e+01 1.29407e+01 ----------------------------------------------------------------------------------------------------- 5 Al 1 -1.615379861569564e+01 -7.198653148376098e+01 5.58327e+01 8.86095e+00 2 -2.955630627966099e+01 -1.413652072690883e+02 1.11809e+02 1.62248e+01 3 -8.736724055125373e+00 -4.512100209793435e+01 3.63843e+01 2.98916e+01 ----------------------------------------------------------------------------------------------------- 6 U 1 1.354743953601205e+01 7.126380203205044e+01 5.77164e+01 2.75102e+01 2 1.900249046709147e+01 1.069319852971234e+02 8.79295e+01 2.52368e+01 3 -1.978889794698183e+00 3.487091569143350e-01 2.32760e+00 1.53824e+01 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.571288901370776e+01 1.587102966262210e+02 1.32997e+02 2.68930e+04 2 -2.931898656054865e+01 -1.847208235055053e+02 1.55402e+02 1.53140e+01 3 -2.566124779087318e+01 -1.510178545325568e+02 1.25357e+02 4.28286e+01 ----------------------------------------------------------------------------------------------------- 8 Al 1 4.268178987596824e+01 3.038286292853809e+02 2.61147e+02 2.59347e+04 2 3.447509061520459e+01 2.465570567051636e+02 2.12082e+02 2.59232e+04 3 -4.921151984123753e+01 -3.891087378825923e+02 3.39897e+02 2.54847e+04 ----------------------------------------------------------------------------------------------------- 9 U 1 -3.829484142117179e+01 -2.526284643137235e+02 2.14334e+02 1.16247e+01 2 -3.395154110691281e+01 -2.302650740004152e+02 1.96314e+02 1.12624e+01 3 -8.530086670806417e+00 -5.266572418340167e+01 4.41356e+01 8.57025e+00 ----------------------------------------------------------------------------------------------------- 10 Al 1 3.976474103183102e+01 2.766046116585379e+02 2.36840e+02 3.17367e+01 2 7.250096658328151e+01 5.342056349533905e+02 4.61705e+02 2.29832e+04 3 -8.057681747962343e+01 -6.020350048442563e+02 5.21458e+02 2.20107e+01 ----------------------------------------------------------------------------------------------------- 11 U 1 -1.646052485180407e+01 -1.277347049024623e+02 1.11274e+02 2.04511e+01 2 -3.988589821204527e+01 -2.891488545726297e+02 2.49263e+02 2.24489e+04 3 4.840131498334823e+01 4.048324498128259e+02 3.56431e+02 2.26265e+04 ----------------------------------------------------------------------------------------------------- 12 U 1 -5.179681241695728e+01 -4.080421333478848e+02 3.56245e+02 1.05299e+01 2 1.223150417354468e+01 9.529579280953277e+01 8.30643e+01 2.08789e+01 3 3.501426942022188e+01 2.900305337817117e+02 2.55016e+02 2.18919e+04 ----------------------------------------------------------------------------------------------------- 13 Al 1 2.022686572086159e+01 1.780106289674659e+02 1.57784e+02 2.13061e+04 2 -1.790427151782998e+01 -1.556520489324215e+02 1.37748e+02 3.64667e+01 3 -3.856458653319860e+01 -3.544352095073153e+02 3.15871e+02 8.41851e+00 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.759116106049840e+01 1.575654690074605e+02 1.39974e+02 1.17847e+01 2 7.885197353187070e+01 7.243527402628661e+02 6.45501e+02 2.01320e+04 3 -8.252889493537086e+01 -7.699866906328898e+02 6.87458e+02 2.09665e+04 ----------------------------------------------------------------------------------------------------- 15 U 1 3.014251401238957e+01 2.701057363744733e+02 2.39963e+02 2.04672e+01 2 -8.408816493334248e+01 -8.139958406140269e+02 7.29908e+02 4.05075e+00 3 7.989562969679179e+01 8.048858036158161e+02 7.24990e+02 4.00176e+01 ----------------------------------------------------------------------------------------------------- 16 Al 1 1.833498407253824e+01 1.797542868986518e+02 1.61419e+02 3.90204e+01 2 5.054271640358733e+01 5.104306141634834e+02 4.59888e+02 1.90478e+04 3 1.383524824045608e+01 1.441319034688659e+02 1.30297e+02 1.96061e+04 ----------------------------------------------------------------------------------------------------- 17 U 1 -2.290007459682492e+01 -2.251480104660470e+02 2.02248e+02 5.33431e+00 2 -6.670183458414693e+00 -5.989140593262687e+01 5.32212e+01 8.98296e+00 3 2.580152091116970e+00 4.532164376726178e+01 4.27415e+01 1.87914e+04 ----------------------------------------------------------------------------------------------------- 18 U 1 8.535949800483795e+00 8.777882622575078e+00 2.41933e-01 1.89128e+02 2 -1.663450697575049e+01 -2.474420214410920e+02 2.30808e+02 1.88585e+04 3 1.080094402518516e+02 1.233411438500331e+03 1.12540e+03 3.78576e+01 ----------------------------------------------------------------------------------------------------- 19 U 1 -2.203689837509641e+00 -1.710624884585630e+01 1.49026e+01 1.34417e+01 2 -2.309311418914977e+00 -3.509130459768089e+00 1.19982e+00 1.56588e+01 3 5.209968674593385e+00 4.007948820413003e+01 3.48695e+01 1.77207e+04 ----------------------------------------------------------------------------------------------------- 20 U 1 -6.386118294132967e+00 -6.773531033808284e+01 6.13492e+01 1.69553e+01 2 1.149732303881393e+01 1.079707314634643e+02 9.64734e+01 1.80513e+04 3 5.561923857775944e+00 5.607786249141074e+01 5.05159e+01 1.78685e+01 ----------------------------------------------------------------------------------------------------- 21 U 1 -3.536530693474366e+01 -4.361337362925865e+02 4.00768e+02 2.04000e+01 2 -4.135525069644182e+01 -4.993736340430902e+02 4.58018e+02 1.47646e+01 3 2.154197372745967e-01 3.683031846679668e+01 3.66149e+01 3.34795e+01 ----------------------------------------------------------------------------------------------------- 22 U 1 2.644144831096083e+01 3.507931901067941e+02 3.24352e+02 1.68897e+04 2 3.944738230740931e+01 5.021813829646080e+02 4.62734e+02 1.74091e+01 3 5.203336000334633e+00 7.202884942132278e+01 6.68255e+01 1.69825e+04 ----------------------------------------------------------------------------------------------------- 23 Al 1 4.762925253330270e+01 6.108733475762174e+02 5.63244e+02 1.66310e+04 2 -3.752144603723251e+01 -4.936565010871509e+02 4.56135e+02 1.73936e+04 3 4.967587510418161e+01 6.546902159939673e+02 6.05014e+02 1.64124e+04 ----------------------------------------------------------------------------------------------------- 24 U 1 -1.984324399403759e+01 -2.248183827236804e+02 2.04975e+02 1.23741e+01 2 -9.184015580277473e+00 -2.694731025871039e+02 2.60289e+02 2.66897e+01 3 5.124247369337210e+01 7.754430739424470e+02 7.24201e+02 1.61584e+04 ----------------------------------------------------------------------------------------------------- 25 Al 1 -6.721790984247465e+01 -8.918992670706051e+02 8.24681e+02 2.97931e+01 2 -3.641008778786848e+01 -4.749589037995863e+02 4.38549e+02 9.05657e+00 3 -1.285006506271018e+01 -1.676457715177658e+02 1.54796e+02 1.61451e+04 ----------------------------------------------------------------------------------------------------- 26 U 1 4.527620592954824e+01 6.621925099709138e+02 6.16916e+02 3.13890e+01 2 1.077395730710395e+02 1.419071280542158e+03 1.31133e+03 1.57294e+04 3 -8.244258550246373e+01 -1.183860760640360e+03 1.10142e+03 9.84446e+00 ----------------------------------------------------------------------------------------------------- 27 Al 1 2.567163466041749e+01 3.075576820900606e+02 2.81886e+02 1.61142e+04 2 -8.545652006672097e+01 -1.154681061029453e+03 1.06922e+03 8.24917e+00 3 7.314589995102308e+01 1.058416105605620e+03 9.85270e+02 1.54163e+04 ----------------------------------------------------------------------------------------------------- 28 Al 1 -6.464897472793317e+01 -9.083772386918596e+02 8.43728e+02 1.41764e+01 2 4.231819952318728e+01 5.996662199027400e+02 5.57348e+02 1.88069e+01 3 6.015582376245336e+01 8.675068891801529e+02 8.07351e+02 1.51754e+04 ----------------------------------------------------------------------------------------------------- 29 Al 1 9.138301922042615e+00 7.539160201450341e+01 6.62533e+01 1.53785e+04 2 3.114141248948000e+01 6.969840733670547e+02 6.65843e+02 4.81068e+01 3 -6.254490288379888e+01 -1.131401432256841e+03 1.06886e+03 5.95024e+01 ----------------------------------------------------------------------------------------------------- 30 U 1 -8.200127649255720e-01 -3.954980383759660e+01 3.87298e+01 2.46321e+01 2 4.947403484846262e-01 -3.907968659899832e+01 3.95744e+01 7.29663e+00 3 -4.087873155125955e+00 -6.904856885181174e+01 6.49607e+01 4.76794e+00 ----------------------------------------------------------------------------------------------------- 31 U 1 2.015573836720700e+01 3.601971351605944e+02 3.40041e+02 1.47171e+04 2 1.031232179721799e-01 -6.394994773665127e+00 6.49812e+00 4.06524e+00 3 1.087183001861325e+01 1.848685649364579e+02 1.73997e+02 1.45679e+04 ----------------------------------------------------------------------------------------------------- 32 Al 1 9.128712188244084e+00 1.376316622662043e+02 1.28503e+02 1.47777e+04 2 3.091607865179766e+01 5.099532728607610e+02 4.79037e+02 1.44468e+04 3 3.370773993530106e+01 5.429778482817019e+02 5.09270e+02 1.43931e+04 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 6.67490e+00 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.09599e+02 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 7.09599e+02 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. === Verification check vc-forces-numerical-derivative end (2022-07-11 19:18:26) ===