!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ShimKoKim_2013_NiVH__MO_612225165948_002 Supported species : H Ni V 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 = H | a0 = 3.3242931365966797 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 9.427030521189529e-02 9.427030521364889e-02 1.75360e-12 1.93125e-11 2 1.801202908719237e-01 1.801202908723259e-01 4.02123e-13 9.76472e-12 3 1.853760609318417e-01 1.853760609322430e-01 4.01235e-13 1.31277e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 1.599969943002709e-01 1.599969942975782e-01 2.69268e-12 2.35527e-11 2 -2.985558854765529e-01 -2.985558854825956e-01 6.04272e-12 3.71505e-11 3 3.349268348492611e-02 3.349268348661513e-02 1.68902e-12 3.71482e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.614434117948431e-01 -1.614434117927374e-01 2.10565e-12 2.20850e-11 2 2.405183638513020e-01 2.405183638544494e-01 3.14740e-12 1.39837e-10 3 1.473151373271648e-01 1.473151373266151e-01 5.49782e-13 3.94452e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.907045766941977e-01 1.907045766914289e-01 2.76884e-12 3.35964e-11 2 -1.707738313516294e-01 -1.707738313501690e-01 1.46042e-12 1.77416e-11 3 -1.431691391539562e-01 -1.431691391537320e-01 2.24237e-13 2.54691e-10 * ----------------------------------------------------------------------------------------------------- 5 H 1 -1.449345085447543e-01 -1.449345085450128e-01 2.58515e-13 4.21563e-10 * 2 2.798585595985428e-01 2.798585596010761e-01 2.53331e-12 2.27460e-11 3 -2.711701267902904e-02 -2.711701268017034e-02 1.14130e-12 1.17080e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.910925005494246e-02 -7.910925005935318e-02 4.41072e-12 9.91551e-12 2 -1.156353617168265e-01 -1.156353617191632e-01 2.33676e-12 8.52028e-11 3 7.086195439506636e-02 7.086195439173351e-02 3.33285e-12 3.95822e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.721908498968437e-02 -5.721908498878912e-02 8.95242e-13 2.19602e-11 2 5.660428362615522e-01 5.660428362555682e-01 5.98399e-12 7.47853e-11 3 5.601502660066691e-01 5.601502660228448e-01 1.61757e-11 2.03012e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 1.773912532509206e-01 1.773912532735789e-01 2.26583e-11 5.23015e-11 2 3.990048166415094e-02 3.990048167752565e-02 1.33747e-11 4.78996e-11 3 1.120381490890519e-01 1.120381490928943e-01 3.84244e-12 6.99664e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 1.481524292909119e-01 1.481524292882125e-01 2.69940e-12 1.13942e-11 2 2.594285988983734e-01 2.594285988975015e-01 8.71914e-13 9.24638e-11 3 2.253917744374982e-01 2.253917744420505e-01 4.55230e-12 6.28195e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.278663162046019e-01 -1.278663162010194e-01 3.58255e-12 8.13982e-12 2 -1.114203649213534e-01 -1.114203649145163e-01 6.83709e-12 2.80971e-11 3 2.052170657396420e-01 2.052170657434041e-01 3.76207e-12 1.00423e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.747693126311472e-01 -3.747693126187204e-01 1.24268e-11 4.25537e-11 2 7.934011209952901e-02 7.934011209273910e-02 6.78992e-12 3.58934e-11 3 -2.439799985304535e-02 -2.439799984201657e-02 1.10288e-11 3.04241e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.441013654747008e-01 1.441013654733438e-01 1.35697e-12 2.08469e-10 * 2 -1.995284365895220e-01 -1.995284365904211e-01 8.99086e-13 3.33784e-11 3 -1.301050285190141e-01 -1.301050285222420e-01 3.22786e-12 2.70618e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 4.969817764185303e-01 4.969817764267682e-01 8.23797e-12 6.31717e-11 2 3.749497660275247e-01 3.749497660293110e-01 1.78624e-12 2.16975e-11 3 4.710896787614091e-01 4.710896787629771e-01 1.56802e-12 1.15364e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.090542168868742e-01 -1.090542168889872e-01 2.11299e-12 1.30804e-11 2 -1.736010655040869e-01 -1.736010655057986e-01 1.71174e-12 1.75736e-11 3 9.081929089404520e-02 9.081929089560623e-02 1.56103e-12 1.93558e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.984538389844774e-01 -3.984538389874658e-01 2.98833e-12 3.86908e-11 2 3.138752372045101e-02 3.138752371875130e-02 1.69972e-12 3.00700e-11 3 -2.809145835627564e-01 -2.809145835627403e-01 1.60982e-14 1.16358e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.873142054433186e-01 -1.873142054471808e-01 3.86219e-12 4.88155e-11 2 -3.904120951694686e-01 -3.904120951695346e-01 6.59472e-14 1.66353e-11 3 -2.861260705503867e-01 -2.861260705465271e-01 3.85969e-12 1.10235e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.421835476780494e-01 2.421835476784431e-01 3.93657e-13 4.86446e-11 2 1.123433108233683e-01 1.123433108232082e-01 1.60094e-13 1.76654e-10 3 1.748523440265073e-01 1.748523440247470e-01 1.76031e-12 2.11794e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -7.321321787705233e-02 -7.321321787687549e-02 1.76845e-13 1.21093e-10 2 -3.000389633077409e-01 -3.000389633080792e-01 3.38285e-13 3.63592e-11 3 -1.973941246469038e-01 -1.973941246477312e-01 8.27394e-13 4.60325e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.054733509200115e-01 -2.054733509194468e-01 5.64632e-13 6.85565e-11 2 1.437836132224898e-01 1.437836132234616e-01 9.71806e-13 3.71902e-11 3 -1.200473384949240e-01 -1.200473384970485e-01 2.12448e-12 5.28094e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 9.270184324902390e-02 9.270184325294319e-02 3.91928e-12 2.58201e-11 2 -2.220307958232931e-01 -2.220307958222064e-01 1.08663e-12 3.42562e-12 3 -1.071266705047222e-01 -1.071266705056787e-01 9.56540e-13 1.57075e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 2.233434685600433e-01 2.233434685633749e-01 3.33161e-12 6.34269e-11 2 1.545655645965002e-01 1.545655645940008e-01 2.49945e-12 1.80606e-11 3 1.167464852333228e-02 1.167464852976450e-02 6.43221e-12 1.31321e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.776173217254577e-01 -1.776173217287487e-01 3.29103e-12 1.65497e-11 2 -5.269514599052378e-01 -5.269514599085751e-01 3.33722e-12 2.65381e-11 3 -4.363447407651622e-01 -4.363447407619773e-01 3.18484e-12 5.23580e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.275678778225749e-01 -1.275678778280438e-01 5.46896e-12 2.31987e-11 2 7.386023530372697e-02 7.386023530552842e-02 1.80145e-12 1.08736e-10 3 -1.352215718562647e-01 -1.352215718555972e-01 6.67549e-13 6.03079e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 9.960938731691782e-02 9.960938731575811e-02 1.15971e-12 3.74065e-11 2 -1.048840411237742e-01 -1.048840411334601e-01 9.68597e-12 1.72944e-10 3 -5.712141788833223e-02 -5.712141788812640e-02 2.05835e-13 2.64094e-10 * ----------------------------------------------------------------------------------------------------- 25 H 1 1.699357588406901e-01 1.699357588378432e-01 2.84683e-12 6.38150e-10 * 2 2.343059903657657e-01 2.343059903681803e-01 2.41465e-12 4.57586e-10 * 3 -9.021348099105701e-02 -9.021348099035106e-02 7.05949e-13 9.04528e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.083488347564504e-01 1.083488347511930e-01 5.25741e-12 7.37442e-11 2 -1.871587927002402e-01 -1.871587927002282e-01 1.19349e-14 2.43818e-10 * 3 1.764687933881657e-01 1.764687933770350e-01 1.11307e-11 2.49904e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.802527608614359e-01 -3.802527608680122e-01 6.57635e-12 6.63237e-11 2 6.537940347351281e-01 6.537940347301672e-01 4.96092e-12 7.34612e-12 3 -1.462747058513753e-01 -1.462747058533755e-01 2.00018e-12 3.27591e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 4.885980197226075e-01 4.885980197216802e-01 9.27258e-13 1.20829e-11 2 -5.174299188025065e-01 -5.174299188055641e-01 3.05755e-12 1.76008e-11 3 -5.850285736990406e-03 -5.850285742606123e-03 5.61572e-12 6.43445e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 1.831338435151288e-01 1.831338435171381e-01 2.00925e-12 1.61481e-10 2 8.633252582265093e-02 8.633252582334690e-02 6.95971e-13 3.87443e-11 3 2.598438307628632e-02 2.598438308068112e-02 4.39481e-12 2.81806e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -6.407731688018042e-02 -6.407731688152800e-02 1.34757e-12 1.48109e-11 2 -1.990643438111427e-01 -1.990643438087692e-01 2.37349e-12 1.19563e-11 3 3.244405218657723e-02 3.244405218655835e-02 1.88807e-14 3.41639e-12 ----------------------------------------------------------------------------------------------------- 31 H 1 -2.434855189979439e-01 -2.434855189961335e-01 1.81033e-12 1.02277e-11 2 1.766672880463357e-01 1.766672880625148e-01 1.61791e-11 2.73954e-11 3 -1.930640602113077e-01 -1.930640602098998e-01 1.40790e-12 7.15694e-12 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.076018936610386e-01 -1.076018936496208e-01 1.14178e-11 7.71107e-12 2 -1.697137397059405e-01 -1.697137397072680e-01 1.32747e-12 5.01274e-12 3 -1.426880510029559e-01 -1.426880510067391e-01 3.78325e-12 3.95289e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 9.59905e-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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 5.916637569328925e-01 5.916637569294396e-01 3.45290e-12 1.18990e-10 2 4.768482032769740e-01 4.768482032783029e-01 1.32883e-12 5.42295e-11 3 8.348103374230941e-01 8.348103374259487e-01 2.85461e-12 1.32556e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.019407606683577e+00 3.019407606679247e+00 4.33031e-12 2.46436e-10 2 -1.691291932813355e+00 -1.691291932796959e+00 1.63962e-11 1.14644e-10 3 -2.429130837061324e+00 -2.429130837048239e+00 1.30842e-11 5.58749e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.592908852089656e-01 6.592908852329483e-01 2.39827e-11 4.75464e-11 2 4.415489784849905e-01 4.415489784925791e-01 7.58865e-12 1.38948e-10 3 -1.412804622660675e+00 -1.412804622713017e+00 5.23419e-11 6.50371e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.324271978654702e+00 -2.324271978656632e+00 1.93001e-12 1.09563e-10 2 9.706000306686917e-01 9.706000306568633e-01 1.18284e-11 2.46673e-10 3 3.318394871986329e-01 3.318394871978446e-01 7.88369e-13 1.20874e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.951749746496062e-01 -8.951749746485070e-01 1.09912e-12 1.62286e-10 2 -2.061202628807194e-01 -2.061202628924810e-01 1.17616e-11 5.15376e-10 3 1.096238242673239e+00 1.096238242653853e+00 1.93860e-11 1.13395e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.992338873540492e+00 2.992338873532624e+00 7.86793e-12 5.24997e-09 * 2 -2.291922468694279e+00 -2.291922468716301e+00 2.20224e-11 7.41758e-11 3 8.282719570020747e-01 8.282719570247590e-01 2.26843e-11 1.14628e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.887866232950377e-01 -5.887866232815768e-01 1.34609e-11 1.24428e-10 2 8.159337952300471e-01 8.159337952400129e-01 9.96581e-12 2.39034e-11 3 -4.489691634797037e-01 -4.489691634944149e-01 1.47112e-11 5.87936e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.828884698978621e-02 2.828884698266872e-02 7.11748e-12 1.66871e-10 2 1.157866367449118e+00 1.157866367388837e+00 6.02809e-11 7.44859e-10 3 -1.085832872921802e+00 -1.085832872948624e+00 2.68225e-11 1.67256e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -8.707307848337453e-01 -8.707307848164443e-01 1.73010e-11 3.28263e-10 2 -2.823329584312098e-01 -2.823329584104909e-01 2.07189e-11 9.68229e-11 3 -6.723311018357255e-01 -6.723311017674891e-01 6.82364e-11 6.01789e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.634248305411277e-01 5.634248305890014e-01 4.78737e-11 7.26792e-11 2 9.746624977811629e-01 9.746624977731481e-01 8.01481e-12 5.23867e-11 3 -2.467972266150174e+00 -2.467972266148652e+00 1.52189e-12 3.48297e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.463374731109575e+00 4.463374731170860e+00 6.12852e-11 2.60143e-10 2 -4.028240414419256e+00 -4.028240414392185e+00 2.70708e-11 5.09310e-10 3 2.982536789429032e+00 2.982536789446855e+00 1.78222e-11 7.74817e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.067723423336602e+00 -4.067723423341246e+00 4.64340e-12 6.44412e-10 2 3.484771988352345e+00 3.484771988199731e+00 1.52614e-10 1.55466e-10 3 9.829675585176295e-01 9.829675585572054e-01 3.95759e-11 2.33368e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.925957690503074e+00 -2.925957690461913e+00 4.11604e-11 1.15500e-09 2 3.645025689919751e+00 3.645025689950625e+00 3.08735e-11 4.75256e-10 3 1.520833068893580e+00 1.520833068890014e+00 3.56581e-12 8.24911e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -4.509376174334927e-01 -4.509376174660926e-01 3.25999e-11 2.74262e-11 2 -6.957621889545014e-01 -6.957621889462213e-01 8.28004e-12 4.43578e-10 3 2.607675696337773e-01 2.607675695773962e-01 5.63811e-11 5.54501e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.003905016378648e+00 -1.003905016350811e+00 2.78373e-11 8.72333e-11 2 1.743702337946294e+00 1.743702337919212e+00 2.70819e-11 1.55452e-10 3 -1.846282118497363e+00 -1.846282118504546e+00 7.18225e-12 1.11513e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.430048920819948e-01 9.430048920665279e-01 1.54669e-11 2.24568e-10 2 -7.178860658393009e-01 -7.178860658392805e-01 2.04281e-14 3.38573e-10 3 8.878455960799009e-01 8.878455961149306e-01 3.50298e-11 1.30748e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.828893056863784e+00 -2.828893056876315e+00 1.25313e-11 4.94369e-11 2 -2.725516791055286e+00 -2.725516791058999e+00 3.71347e-12 7.60365e-11 3 1.246578482238299e+00 1.246578482243998e+00 5.69900e-12 2.44277e-09 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.946981414113359e+00 4.946981414077548e+00 3.58105e-11 1.72458e-10 2 3.784185617037724e-01 3.784185617064387e-01 2.66626e-12 3.75763e-10 3 -3.501550054011228e+00 -3.501550053947694e+00 6.35336e-11 2.53744e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.558421076917191e-01 6.558421077338632e-01 4.21441e-11 8.20946e-10 2 -2.862801175988007e-01 -2.862801177567744e-01 1.57974e-10 2.42681e-10 3 9.545491565302870e-01 9.545491565259870e-01 4.30000e-12 1.22501e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.379474372091998e+00 -3.379474372117852e+00 2.58540e-11 3.81796e-10 2 -2.682232204228950e+00 -2.682232204180205e+00 4.87455e-11 1.32482e-10 3 2.058303871113169e+00 2.058303871121897e+00 8.72857e-12 2.53763e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 -7.359884771468742e-01 -7.359884771277385e-01 1.91357e-11 1.66666e-10 2 -3.585083895816989e+00 -3.585083895818933e+00 1.94333e-12 4.05497e-10 3 -3.045076986862710e+00 -3.045076986867057e+00 4.34675e-12 2.86803e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.791047296295574e-01 5.791047296236693e-01 5.88807e-12 6.59121e-10 2 -2.588550745825176e+00 -2.588550745805983e+00 1.91926e-11 2.54442e-10 3 6.803547347555475e-01 6.803547351041676e-01 3.48620e-10 4.26507e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.100038546629464e+00 2.100038546621669e+00 7.79421e-12 9.85434e-11 2 -1.487600002860470e+00 -1.487600002866757e+00 6.28742e-12 3.63118e-11 3 7.286209605369098e-02 7.286209604179510e-02 1.18959e-11 6.56901e-09 * ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.931516696408874e+00 -3.931516696390297e+00 1.85767e-11 3.24098e-10 2 5.100223100323185e+00 5.100223100265206e+00 5.79794e-11 3.80294e-10 3 3.069733583692523e+00 3.069733583721295e+00 2.87721e-11 2.23991e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.088302404547808e+00 -1.088302404538170e+00 9.63785e-12 8.19784e-10 2 1.193450387951656e+00 1.193450387899887e+00 5.17695e-11 2.83901e-09 * 3 -2.581063067396220e+00 -2.581063067300760e+00 9.54605e-11 9.19869e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.288316455411708e-01 4.288316454594687e-01 8.17021e-11 2.84329e-10 2 -1.070112376645326e+00 -1.070112376613262e+00 3.20646e-11 5.70286e-11 3 7.176275810869939e-01 7.176275811101208e-01 2.31269e-11 5.70817e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.260112307310572e+00 4.260112307273330e+00 3.72422e-11 1.82543e-08 * 2 3.402735441100021e+00 3.402735441164571e+00 6.45501e-11 4.30960e-10 3 2.550617000094219e+00 2.550617000114504e+00 2.02856e-11 4.94382e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.417964196482088e-01 3.417964196635311e-01 1.53222e-11 3.13934e-10 2 3.301274421660506e-01 3.301274421597955e-01 6.25511e-12 8.08424e-10 3 -2.008531886150944e-01 -2.008531886400492e-01 2.49548e-11 4.05698e-09 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.513965634371296e+00 -4.513965634406015e+00 3.47189e-11 9.85967e-11 2 -2.167515754029724e+00 -2.167515753929774e+00 9.99498e-11 3.94969e-10 3 -2.446830779823189e+00 -2.446830779974870e+00 1.51682e-10 7.33987e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.690649416169117e+00 1.690649416234549e+00 6.54321e-11 1.44800e-10 2 2.134869724853361e+00 2.134869724862880e+00 9.51905e-12 2.03301e-10 3 -6.759429226077793e-01 -6.759429225947869e-01 1.29924e-11 1.72036e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.185528829908664e+00 1.185528829849934e+00 5.87301e-11 5.39875e-10 2 5.413104356903247e-01 5.413104356689900e-01 2.13347e-11 8.48698e-11 3 2.334668953663043e+00 2.334668953706466e+00 4.34230e-11 3.34587e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.559489107852955e-01 1.559489107251511e-01 6.01444e-11 1.55166e-10 2 -2.856468028044038e-01 -2.856468027985646e-01 5.83922e-12 2.35304e-09 * 3 -5.967660841557465e-01 -5.967660841534992e-01 2.24731e-12 2.99115e-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 = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 5.51815e-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 = V | a0 = 3.827533721923828 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 7.081038041085985e-01 7.081038041063673e-01 2.23122e-12 2.96914e-11 2 4.948321665112454e-01 4.948321664960262e-01 1.52192e-11 6.67514e-11 3 4.670116347874249e-01 4.670116347937155e-01 6.29063e-12 7.47931e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.848458805948749e-01 -1.848458806156665e-01 2.07916e-11 7.00191e-11 2 -2.336809515429543e-01 -2.336809515399650e-01 2.98925e-12 7.12511e-11 3 8.165343380063627e-01 8.165343380058785e-01 4.84168e-13 1.15058e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.041428005903934e-01 -3.041428005852766e-01 5.11685e-12 1.41162e-10 2 3.694481134246518e-01 3.694481133979294e-01 2.67225e-11 6.91536e-11 3 -1.915843230109806e-01 -1.915843230170331e-01 6.05249e-12 8.10726e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 2.211023798915267e-01 2.211023798875241e-01 4.00263e-12 5.20721e-11 2 2.814043722603555e-01 2.814043722557206e-01 4.63490e-12 6.90575e-11 3 -3.500507346143079e-01 -3.500507345538594e-01 6.04485e-11 1.04881e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -4.775930522433569e-02 -4.775930523715903e-02 1.28233e-11 4.41193e-11 2 6.207765539523498e-01 6.207765539499415e-01 2.40830e-12 7.58223e-11 3 5.220606369649068e-01 5.220606369654901e-01 5.83311e-13 1.14844e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.056265570640031e-01 -1.056265570634618e-01 5.41303e-13 1.04629e-10 2 -5.066445768044752e-01 -5.066445767886812e-01 1.57939e-11 8.72122e-10 * 3 1.166730153860416e-01 1.166730153903893e-01 4.34767e-12 4.32361e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.185620387828452e-01 -5.185620387787606e-01 4.08462e-12 2.84480e-11 2 6.164403595580518e-01 6.164403595470103e-01 1.10415e-11 8.33040e-11 3 -2.541050457476988e-02 -2.541050458944032e-02 1.46704e-11 7.46645e-12 ----------------------------------------------------------------------------------------------------- 8 V 1 -1.599086228335368e-01 -1.599086228245185e-01 9.01829e-12 2.71890e-10 2 -5.840740724818709e-01 -5.840740725095402e-01 2.76693e-11 4.77511e-10 3 5.722275537271765e-01 5.722275537458099e-01 1.86334e-11 1.58574e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.615557941377572e-01 7.615557941833828e-01 4.56256e-11 5.77960e-11 2 -1.061795961149178e-03 -1.061795955285691e-03 5.86349e-12 3.22925e-11 3 5.795931193084272e-01 5.795931192989792e-01 9.44800e-12 3.93770e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -3.749064066654620e-01 -3.749064066651114e-01 3.50553e-13 2.13759e-10 2 -5.749088744795221e-01 -5.749088744796532e-01 1.31117e-13 1.31932e-09 * 3 3.084651858272229e-01 3.084651858357601e-01 8.53723e-12 1.52286e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.353488187650176e+00 -1.353488187595973e+00 5.42031e-11 1.96821e-09 * 2 -9.401507059448624e-01 -9.401507059514936e-01 6.63125e-12 1.12187e-10 3 -1.063368060214279e+00 -1.063368060204524e+00 9.75531e-12 8.11022e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 3.352265305910569e-01 3.352265305936298e-01 2.57283e-12 4.77020e-11 2 -6.048184347854356e-01 -6.048184347679101e-01 1.75255e-11 1.28050e-10 3 -4.342485075869022e-02 -4.342485076403479e-02 5.34457e-12 6.77323e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 -4.020985581548132e-01 -4.020985581557449e-01 9.31699e-13 7.45063e-11 2 1.213511713727253e-01 1.213511713773412e-01 4.61590e-12 8.40728e-10 * 3 -7.030559365770332e-01 -7.030559365757809e-01 1.25233e-12 8.46367e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 -3.937437916094139e-01 -3.937437915942361e-01 1.51778e-11 1.94749e-10 2 -5.315191914628482e-01 -5.315191914720796e-01 9.23139e-12 1.25135e-10 3 8.343446538260142e-01 8.343446538344007e-01 8.38651e-12 6.88611e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 6.856540502361459e-01 6.856540502467320e-01 1.05861e-11 1.22099e-10 2 4.380644031031228e-01 4.380644030883755e-01 1.47473e-11 1.21068e-10 3 -2.237042542917220e-01 -2.237042542929599e-01 1.23793e-12 3.44271e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 5.475690545317231e-01 5.475690545783550e-01 4.66319e-11 8.10944e-10 * 2 1.376393872289903e+00 1.376393872239408e+00 5.04947e-11 1.60714e-10 3 -1.044510832859558e+00 -1.044510832948613e+00 8.90543e-11 2.58888e-10 ----------------------------------------------------------------------------------------------------- 17 V 1 7.378069746829322e-01 7.378069746670399e-01 1.58923e-11 1.03105e-09 * 2 4.770060546058051e-01 4.770060545580073e-01 4.77978e-11 9.06101e-11 3 2.858048170768688e-01 2.858048170822770e-01 5.40817e-12 7.78775e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -7.137807220592383e-01 -7.137807220457016e-01 1.35366e-11 5.02910e-10 2 -2.308662476247199e-01 -2.308662476052495e-01 1.94704e-11 4.39553e-11 3 1.559044272924731e-01 1.559044273338017e-01 4.13286e-11 6.94471e-11 ----------------------------------------------------------------------------------------------------- 19 V 1 -2.136055605660532e-01 -2.136055605673394e-01 1.28614e-12 4.55050e-11 2 6.467889517322294e-01 6.467889517378462e-01 5.61684e-12 1.90311e-10 3 -4.863430433399114e-01 -4.863430433463463e-01 6.43491e-12 3.77756e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 7.145596652885257e-01 7.145596652965289e-01 8.00326e-12 1.46616e-10 2 3.238335739729661e-02 3.238335739071273e-02 6.58387e-12 6.74627e-11 3 -7.735138398271716e-01 -7.735138398295011e-01 2.32947e-12 8.77357e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 5.377292667127861e-01 5.377292667023243e-01 1.04617e-11 9.97256e-11 2 5.041336856262828e-01 5.041336856766885e-01 5.04057e-11 1.69524e-10 3 -8.186358027110987e-03 -8.186358038097646e-03 1.09867e-11 3.90002e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -6.499429398276638e-01 -6.499429397728462e-01 5.48176e-11 9.32181e-11 2 -3.194528385376549e-01 -3.194528385735788e-01 3.59238e-11 2.17912e-10 3 5.210644722247368e-01 5.210644722501214e-01 2.53846e-11 8.08251e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -6.230789558836622e-01 -6.230789558833462e-01 3.16080e-13 3.35524e-11 2 6.847098269036398e-01 6.847098269049066e-01 1.26676e-12 4.41236e-11 3 -7.069857102712543e-01 -7.069857102921421e-01 2.08877e-11 1.42761e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 1.202081891849896e-01 1.202081891940733e-01 9.08372e-12 2.55320e-10 2 -4.059840876244705e-01 -4.059840877048517e-01 8.03811e-11 2.40565e-10 3 -3.782666193646642e-01 -3.782666193996078e-01 3.49436e-11 1.09451e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 8.567225547186247e-01 8.567225547200554e-01 1.43074e-12 1.68373e-10 2 2.573987855209368e-01 2.573987855368091e-01 1.58722e-11 1.32919e-10 3 4.136729725521756e-01 4.136729725321565e-01 2.00191e-11 3.13362e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -4.752850402795067e-01 -4.752850402996972e-01 2.01905e-11 5.00581e-10 2 4.040527309126750e-01 4.040527308798810e-01 3.27940e-11 3.58150e-10 3 1.061181038466095e+00 1.061181038434946e+00 3.11486e-11 1.72858e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.404010065126563e-01 -3.404010065014474e-01 1.12089e-11 1.68053e-10 2 3.472036811492132e-02 3.472036807130356e-02 4.36178e-11 7.17262e-11 3 -9.797929167030989e-01 -9.797929166935037e-01 9.59521e-12 1.55740e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 5.974742550004092e-01 5.974742550012262e-01 8.17013e-13 1.87290e-10 2 -6.790144125053064e-01 -6.790144125271894e-01 2.18831e-11 3.46017e-11 3 -6.799042256173194e-01 -6.799042255549792e-01 6.23402e-11 1.55969e-10 ----------------------------------------------------------------------------------------------------- 29 V 1 6.441835870452320e-01 6.441835870309348e-01 1.42972e-11 1.39763e-09 * 2 -1.013428348476484e+00 -1.013428348471903e+00 4.58078e-12 3.94211e-10 3 1.670400600216505e+00 1.670400600201832e+00 1.46729e-11 1.34567e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 -9.919076174804206e-02 -9.919076174163224e-02 6.40982e-12 1.50490e-10 2 -1.669218872260448e-01 -1.669218872403809e-01 1.43361e-11 1.06578e-10 3 3.190553156721979e-01 3.190553156755274e-01 3.32945e-12 4.96652e-10 ----------------------------------------------------------------------------------------------------- 31 V 1 -4.712962791436913e-01 -4.712962791507918e-01 7.10054e-12 4.13600e-10 2 1.947160106846784e-02 1.947160106792291e-02 5.44936e-13 7.67513e-11 3 -7.052527282569059e-01 -7.052527282705877e-01 1.36818e-11 3.20565e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -3.623269093994021e-02 -3.623269093265304e-02 7.28717e-12 1.85181e-10 2 -5.868499488968617e-01 -5.868499488923803e-01 4.48142e-12 6.18805e-11 3 -2.806388430258508e-01 -2.806388430218376e-01 4.01329e-12 2.02128e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 5.52224e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = H Ni V | a0 = 3.424854995062803 | (Configuration in file "config-HNiV.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.124690204332807e+00 1.124690204334038e+00 1.23102e-12 3.63121e-11 2 2.359139358486388e+00 2.359139358492280e+00 5.89218e-12 1.55796e-10 3 1.111668773443921e+00 1.111668773445011e+00 1.09091e-12 2.34797e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.103125103725849e+00 -1.103125103741398e+00 1.55489e-11 3.56838e-10 2 4.115634429929687e-01 4.115634429941979e-01 1.22924e-12 6.99824e-11 3 -2.631516764337887e-01 -2.631516764702290e-01 3.64403e-11 1.13293e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 4.733104514209459e-02 4.733104516822712e-02 2.61325e-11 1.16677e-10 2 1.345472781462445e+00 1.345472781477620e+00 1.51754e-11 1.31431e-10 3 -1.660897294273222e-01 -1.660897294188229e-01 8.49923e-12 2.43196e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 -1.825571361620861e+00 -1.825571361651887e+00 3.10261e-11 1.14289e-10 2 -5.342576399414418e+00 -5.342576399421211e+00 6.79279e-12 9.18581e-11 3 8.608469548687770e-01 8.608469548739723e-01 5.19529e-12 2.40376e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.152072498285274e+00 1.152072498277243e+00 8.03069e-12 1.27498e-10 2 -2.055814258128193e+00 -2.055814258137896e+00 9.70246e-12 1.60460e-10 3 -4.499714930285346e-01 -4.499714930502371e-01 2.17025e-11 1.13554e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 5.299642255862695e-01 5.299642256082954e-01 2.20258e-11 1.60079e-10 2 4.613773192562223e+00 4.613773192566169e+00 3.94618e-12 5.73044e-11 3 -4.403565990140986e+00 -4.403565990142417e+00 1.43086e-12 7.91767e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.186846768036605e+00 1.186846768032003e+00 4.60121e-12 9.18736e-11 2 -4.769373094046814e+00 -4.769373094047683e+00 8.69527e-13 3.19893e-10 3 9.784249792754671e-01 9.784249792689621e-01 6.50502e-12 4.85052e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.541214591172212e-01 -2.541214591004333e-01 1.67879e-11 5.00794e-09 * 2 -5.346105409091024e-01 -5.346105409169932e-01 7.89080e-12 3.42952e-10 3 1.708657271614138e-01 1.708657271675115e-01 6.09771e-12 8.44394e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.123788030493975e-01 -2.123788030596375e-01 1.02400e-11 1.01934e-10 2 -2.949676659910611e+00 -2.949676659963232e+00 5.26206e-11 2.26493e-10 3 -5.114807144103708e+00 -5.114807144062133e+00 4.15756e-11 4.09182e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.367789151341040e+00 -1.367789151304348e+00 3.66918e-11 1.51052e-10 2 -1.088099629555588e+00 -1.088099629577265e+00 2.16764e-11 5.72613e-11 3 9.267854682256488e-01 9.267854682238678e-01 1.78102e-12 1.17049e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.378702798179525e+00 2.378702798213726e+00 3.42011e-11 2.88153e-10 2 4.069865300861686e+00 4.069865300906462e+00 4.47766e-11 5.00560e-11 3 5.579738777744653e-02 5.579738782301191e-02 4.55654e-11 1.08238e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 8.785627946921456e-01 8.785627946905742e-01 1.57141e-12 5.36657e-10 2 4.845560339007613e+00 4.845560339001399e+00 6.21370e-12 2.64625e-10 3 3.460111591492939e+00 3.460111591481951e+00 1.09881e-11 2.07583e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.394175898281671e+00 -1.394175898393997e+00 1.12326e-10 2.27834e-10 2 -1.374116012076216e+00 -1.374116012070098e+00 6.11799e-12 6.04832e-11 3 1.302858347155951e+00 1.302858347142323e+00 1.36280e-11 1.27137e-09 * ----------------------------------------------------------------------------------------------------- 14 V 1 1.788663067111545e-01 1.788663067296368e-01 1.84823e-11 6.39574e-11 2 4.280368441322511e-01 4.280368441284769e-01 3.77415e-12 1.84037e-10 3 1.308996885169488e+00 1.308996885161157e+00 8.33089e-12 8.89603e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -6.302383586544965e-01 -6.302383586724408e-01 1.79443e-11 2.80411e-11 2 6.298428434956521e-01 6.298428435190990e-01 2.34469e-11 5.26458e-11 3 3.750903545679085e-01 3.750903545129368e-01 5.49717e-11 2.61602e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 5.043670350831388e-01 5.043670351120088e-01 2.88699e-11 6.35740e-11 2 -5.168599860723181e-01 -5.168599861242462e-01 5.19281e-11 1.12550e-10 3 -6.623438790054346e-01 -6.623438790114472e-01 6.01263e-12 1.88988e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 5.475636951832608e-02 5.475636955872261e-02 4.03965e-11 1.02350e-09 2 -3.282192598646644e+00 -3.282192598655897e+00 9.25260e-12 1.96646e-10 3 -2.746583106249080e+00 -2.746583106243748e+00 5.33174e-12 8.33000e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 6.870401754787349e-01 6.870401754677630e-01 1.09719e-11 8.86763e-10 2 7.426513354722790e-02 7.426513354540780e-02 1.82010e-12 3.56945e-10 3 -5.307020031550481e-01 -5.307020030822456e-01 7.28025e-11 1.09547e-08 * ----------------------------------------------------------------------------------------------------- 19 H 1 1.827472546257292e-01 1.827472546268325e-01 1.10334e-12 4.42346e-11 2 2.461555073631327e+00 2.461555073620133e+00 1.11946e-11 1.09100e-10 3 -7.418906745678705e-01 -7.418906745420366e-01 2.58339e-11 1.19471e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -2.330085493107447e+00 -2.330085493117936e+00 1.04889e-11 4.15135e-12 2 1.983066927512091e+00 1.983066927528708e+00 1.66167e-11 9.34478e-10 3 2.828772652488791e+00 2.828772652474912e+00 1.38787e-11 4.21255e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.854737952406846e+00 -1.854737952394446e+00 1.23994e-11 8.17165e-10 2 -1.212844779396668e+00 -1.212844779375403e+00 2.12650e-11 9.64990e-11 3 2.928992042607549e+00 2.928992042648711e+00 4.11622e-11 8.16638e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.568050709141761e-01 3.568050709366637e-01 2.24876e-11 7.17071e-10 2 1.679098459766776e+00 1.679098459640108e+00 1.26668e-10 2.02541e-10 3 1.343337235847589e+00 1.343337235876577e+00 2.89877e-11 8.12594e-12 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.162502346215670e+00 -1.162502346213535e+00 2.13540e-12 9.78189e-11 2 1.050365920886061e+00 1.050365920886058e+00 3.77476e-15 5.63480e-11 3 -5.248161321235758e-01 -5.248161321482689e-01 2.46931e-11 5.70402e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 4.393527678443595e+00 4.393527678228839e+00 2.14756e-10 2.53361e-10 2 -1.563504819724582e+00 -1.563504819768583e+00 4.40012e-11 2.40273e-10 3 -3.153429615441463e-01 -3.153429615573042e-01 1.31579e-11 1.13484e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 1.247779555000255e-01 1.247779555253917e-01 2.53662e-11 9.54984e-11 2 1.226755142276484e-01 1.226755142296238e-01 1.97539e-12 1.98373e-10 3 -7.151287485841662e-01 -7.151287485916377e-01 7.47147e-12 1.82577e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 4.984551452810022e-01 4.984551452576275e-01 2.33746e-11 4.30327e-10 2 -7.746225604153341e-01 -7.746225604130712e-01 2.26286e-12 1.97754e-10 3 -1.498225524329378e-01 -1.498225524902085e-01 5.72707e-11 3.91914e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.734287097158757e+00 -1.734287097217129e+00 5.83726e-11 2.12369e-10 2 1.321214770508723e+00 1.321214770552024e+00 4.33014e-11 1.32579e-10 3 8.527166051139955e-01 8.527166051126480e-01 1.34748e-12 5.06617e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 7.069705246041568e-01 7.069705245902036e-01 1.39532e-11 1.16778e-09 * 2 -9.158479864913432e-01 -9.158479864976452e-01 6.30196e-12 5.02302e-10 3 -6.098523870607071e-01 -6.098523870661497e-01 5.44265e-12 9.92828e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.321016350416439e+00 -1.321016350383577e+00 3.28624e-11 1.26766e-10 2 3.641048900812964e-01 3.641048900668958e-01 1.44006e-11 1.02451e-09 3 8.574927633047725e-01 8.574927633472328e-01 4.24603e-11 2.83473e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.085284841737142e+00 -1.085284841715018e+00 2.21245e-11 1.93853e-10 2 -3.651480998732022e-01 -3.651480998782556e-01 5.05346e-12 8.59338e-10 3 2.348719462543881e-01 2.348719462466391e-01 7.74902e-12 8.88032e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -2.054987004042702e+00 -2.054987004070348e+00 2.76463e-11 5.11154e-10 2 -6.580981240827600e-01 -6.580981240705682e-01 1.21918e-11 1.18433e-09 * 3 -1.068620025714639e-01 -1.068620026465657e-01 7.51017e-11 5.65570e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 3.343817370460781e+00 3.343817370382879e+00 7.79021e-11 1.19320e-10 2 -3.562152444185875e-01 -3.562152444861828e-01 6.75953e-11 1.02294e-09 3 -2.096699234327275e+00 -2.096699234339732e+00 1.24576e-11 2.27208e-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 = 3: |F_model - F_numer| error = ----------------------- = 8.16622e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.52224e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 5.52224e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.