!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 9.427030521364883e-02 1.75354e-12 1.93126e-11 2 1.801202908719237e-01 1.801202908723257e-01 4.01984e-13 9.76463e-12 3 1.853760609318417e-01 1.853760609322431e-01 4.01346e-13 1.31277e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 1.599969943002709e-01 1.599969942975781e-01 2.69279e-12 2.35527e-11 2 -2.985558854765529e-01 -2.985558854825953e-01 6.04239e-12 3.71511e-11 3 3.349268348492611e-02 3.349268348661511e-02 1.68900e-12 3.71482e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.614434117948431e-01 -1.614434117927373e-01 2.10576e-12 2.20850e-11 2 2.405183638513020e-01 2.405183638544496e-01 3.14751e-12 1.39837e-10 3 1.473151373271648e-01 1.473151373266149e-01 5.49921e-13 3.94452e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 1.907045766941977e-01 1.907045766914287e-01 2.76898e-12 3.35963e-11 2 -1.707738313516294e-01 -1.707738313501690e-01 1.46044e-12 1.77415e-11 3 -1.431691391539562e-01 -1.431691391537320e-01 2.24210e-13 2.54691e-10 * ----------------------------------------------------------------------------------------------------- 5 H 1 -1.449345085447543e-01 -1.449345085450129e-01 2.58571e-13 4.21563e-10 * 2 2.798585595985428e-01 2.798585596010759e-01 2.53314e-12 2.27464e-11 3 -2.711701267902904e-02 -2.711701268017033e-02 1.14128e-12 1.17080e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 -7.910925005494246e-02 -7.910925005935313e-02 4.41067e-12 9.91557e-12 2 -1.156353617168265e-01 -1.156353617191633e-01 2.33681e-12 8.52028e-11 3 7.086195439506636e-02 7.086195439173343e-02 3.33293e-12 3.95823e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 -5.721908498968437e-02 -5.721908498878907e-02 8.95291e-13 2.19602e-11 2 5.660428362615522e-01 5.660428362555678e-01 5.98432e-12 7.47854e-11 3 5.601502660066691e-01 5.601502660228441e-01 1.61751e-11 2.03010e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 1.773912532509206e-01 1.773912532735788e-01 2.26583e-11 5.23016e-11 2 3.990048166415094e-02 3.990048167752561e-02 1.33747e-11 4.78996e-11 3 1.120381490890519e-01 1.120381490928942e-01 3.84233e-12 6.99664e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 1.481524292909119e-01 1.481524292882123e-01 2.69956e-12 1.13941e-11 2 2.594285988983734e-01 2.594285988975012e-01 8.72191e-13 9.24641e-11 3 2.253917744374982e-01 2.253917744420503e-01 4.55208e-12 6.28194e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.278663162046019e-01 -1.278663162010192e-01 3.58269e-12 8.13982e-12 2 -1.114203649213534e-01 -1.114203649145162e-01 6.83717e-12 2.80970e-11 3 2.052170657396420e-01 2.052170657434040e-01 3.76194e-12 1.00423e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.747693126311472e-01 -3.747693126187201e-01 1.24271e-11 4.25538e-11 2 7.934011209952901e-02 7.934011209273900e-02 6.79001e-12 3.58933e-11 3 -2.439799985304535e-02 -2.439799984201655e-02 1.10288e-11 3.04241e-11 ----------------------------------------------------------------------------------------------------- 12 H 1 1.441013654747008e-01 1.441013654733439e-01 1.35691e-12 2.08469e-10 * 2 -1.995284365895220e-01 -1.995284365904209e-01 8.98920e-13 3.33784e-11 3 -1.301050285190141e-01 -1.301050285222419e-01 3.22778e-12 2.70618e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 4.969817764185303e-01 4.969817764267677e-01 8.23741e-12 6.31712e-11 2 3.749497660275247e-01 3.749497660293106e-01 1.78590e-12 2.16975e-11 3 4.710896787614091e-01 4.710896787629767e-01 1.56758e-12 1.15365e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 -1.090542168868742e-01 -1.090542168889871e-01 2.11288e-12 1.30804e-11 2 -1.736010655040869e-01 -1.736010655057984e-01 1.71158e-12 1.75736e-11 3 9.081929089404520e-02 9.081929089560524e-02 1.56004e-12 1.93469e-12 ----------------------------------------------------------------------------------------------------- 15 H 1 -3.984538389844774e-01 -3.984538389874654e-01 2.98794e-12 3.86906e-11 2 3.138752372045101e-02 3.138752371875127e-02 1.69974e-12 3.00700e-11 3 -2.809145835627564e-01 -2.809145835627401e-01 1.63758e-14 1.16356e-11 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.873142054433186e-01 -1.873142054471806e-01 3.86202e-12 4.88155e-11 2 -3.904120951694686e-01 -3.904120951695344e-01 6.57807e-14 1.66352e-11 3 -2.861260705503867e-01 -2.861260705465268e-01 3.85997e-12 1.10236e-11 ----------------------------------------------------------------------------------------------------- 17 H 1 2.421835476780494e-01 2.421835476784429e-01 3.93435e-13 4.86446e-11 2 1.123433108233683e-01 1.123433108232083e-01 1.60039e-13 1.76654e-10 3 1.748523440265073e-01 1.748523440247469e-01 1.76043e-12 2.11793e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -7.321321787705233e-02 -7.321321787687544e-02 1.76886e-13 1.21093e-10 2 -3.000389633077409e-01 -3.000389633080789e-01 3.38007e-13 3.63593e-11 3 -1.973941246469038e-01 -1.973941246477310e-01 8.27199e-13 4.60325e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -2.054733509200115e-01 -2.054733509194467e-01 5.64770e-13 6.85565e-11 2 1.437836132224898e-01 1.437836132234616e-01 9.71889e-13 3.71902e-11 3 -1.200473384949240e-01 -1.200473384970482e-01 2.12419e-12 5.28076e-12 ----------------------------------------------------------------------------------------------------- 20 H 1 9.270184324902390e-02 9.270184325294312e-02 3.91921e-12 2.58201e-11 2 -2.220307958232931e-01 -2.220307958222062e-01 1.08685e-12 3.42565e-12 3 -1.071266705047222e-01 -1.071266705056786e-01 9.56457e-13 1.57074e-11 ----------------------------------------------------------------------------------------------------- 21 H 1 2.233434685600433e-01 2.233434685633747e-01 3.33142e-12 6.34269e-11 2 1.545655645965002e-01 1.545655645940007e-01 2.49956e-12 1.80606e-11 3 1.167464852333228e-02 1.167464852976449e-02 6.43220e-12 1.31321e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 -1.776173217254577e-01 -1.776173217287485e-01 3.29084e-12 1.65498e-11 2 -5.269514599052378e-01 -5.269514599085747e-01 3.33689e-12 2.65385e-11 3 -4.363447407651622e-01 -4.363447407619765e-01 3.18562e-12 5.23584e-11 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.275678778225749e-01 -1.275678778280437e-01 5.46882e-12 2.31987e-11 2 7.386023530372697e-02 7.386023530552838e-02 1.80141e-12 1.08736e-10 3 -1.352215718562647e-01 -1.352215718555971e-01 6.67688e-13 6.03090e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 9.960938731691782e-02 9.960938731575808e-02 1.15974e-12 3.74066e-11 2 -1.048840411237742e-01 -1.048840411334602e-01 9.68600e-12 1.72944e-10 3 -5.712141788833223e-02 -5.712141788812642e-02 2.05815e-13 2.64094e-10 * ----------------------------------------------------------------------------------------------------- 25 H 1 1.699357588406901e-01 1.699357588378433e-01 2.84675e-12 6.38150e-10 * 2 2.343059903657657e-01 2.343059903681805e-01 2.41476e-12 4.57586e-10 * 3 -9.021348099105701e-02 -9.021348099035099e-02 7.06019e-13 9.04529e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 1.083488347564504e-01 1.083488347511929e-01 5.25750e-12 7.37442e-11 2 -1.871587927002402e-01 -1.871587927002283e-01 1.18239e-14 2.43818e-10 * 3 1.764687933881657e-01 1.764687933770348e-01 1.11309e-11 2.49903e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -3.802527608614359e-01 -3.802527608680120e-01 6.57613e-12 6.63236e-11 2 6.537940347351281e-01 6.537940347301663e-01 4.96181e-12 7.34679e-12 3 -1.462747058513753e-01 -1.462747058533753e-01 2.00007e-12 3.27590e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 4.885980197226075e-01 4.885980197216797e-01 9.27813e-13 1.20832e-11 2 -5.174299188025065e-01 -5.174299188055635e-01 3.05700e-12 1.76005e-11 3 -5.850285736990406e-03 -5.850285742606118e-03 5.61571e-12 6.43445e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 1.831338435151288e-01 1.831338435171379e-01 2.00912e-12 1.61481e-10 2 8.633252582265093e-02 8.633252582334684e-02 6.95916e-13 3.87443e-11 3 2.598438307628632e-02 2.598438308068110e-02 4.39478e-12 2.81806e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -6.407731688018042e-02 -6.407731688152793e-02 1.34751e-12 1.48109e-11 2 -1.990643438111427e-01 -1.990643438087691e-01 2.37363e-12 1.19562e-11 3 3.244405218657723e-02 3.244405218655831e-02 1.89154e-14 3.41636e-12 ----------------------------------------------------------------------------------------------------- 31 H 1 -2.434855189979439e-01 -2.434855189961333e-01 1.81055e-12 1.02277e-11 2 1.766672880463357e-01 1.766672880625147e-01 1.61789e-11 2.73955e-11 3 -1.930640602113077e-01 -1.930640602098997e-01 1.40804e-12 7.15697e-12 ----------------------------------------------------------------------------------------------------- 32 H 1 -1.076018936610386e-01 -1.076018936496207e-01 1.14179e-11 7.71108e-12 2 -1.697137397059405e-01 -1.697137397072678e-01 1.32727e-12 5.01271e-12 3 -1.426880510029559e-01 -1.426880510067390e-01 3.78317e-12 3.95290e-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 = ----------------------- = 9.59904e-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 5.916637569294398e-01 3.45268e-12 1.18991e-10 2 4.768482032769740e-01 4.768482032783030e-01 1.32894e-12 5.42302e-11 3 8.348103374230941e-01 8.348103374259490e-01 2.85494e-12 1.32556e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 3.019407606683577e+00 3.019407606679245e+00 4.33209e-12 2.46435e-10 2 -1.691291932813355e+00 -1.691291932796957e+00 1.63978e-11 1.14644e-10 3 -2.429130837061324e+00 -2.429130837048236e+00 1.30873e-11 5.58744e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 6.592908852089656e-01 6.592908852329477e-01 2.39820e-11 4.75466e-11 2 4.415489784849905e-01 4.415489784925787e-01 7.58826e-12 1.38948e-10 3 -1.412804622660675e+00 -1.412804622713016e+00 5.23410e-11 6.50375e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -2.324271978654702e+00 -2.324271978656629e+00 1.92779e-12 1.09563e-10 2 9.706000306686917e-01 9.706000306568626e-01 1.18291e-11 2.46673e-10 3 3.318394871986329e-01 3.318394871978440e-01 7.88980e-13 1.20878e-11 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -8.951749746496062e-01 -8.951749746485063e-01 1.09990e-12 1.62286e-10 2 -2.061202628807194e-01 -2.061202628924808e-01 1.17614e-11 5.15375e-10 3 1.096238242673239e+00 1.096238242653852e+00 1.93869e-11 1.13396e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 2.992338873540492e+00 2.992338873532625e+00 7.86660e-12 5.24997e-09 * 2 -2.291922468694279e+00 -2.291922468716300e+00 2.20211e-11 7.41744e-11 3 8.282719570020747e-01 8.282719570247582e-01 2.26835e-11 1.14629e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -5.887866232950377e-01 -5.887866232815764e-01 1.34613e-11 1.24428e-10 2 8.159337952300471e-01 8.159337952400122e-01 9.96514e-12 2.39035e-11 3 -4.489691634797037e-01 -4.489691634944146e-01 1.47108e-11 5.87936e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.828884698978621e-02 2.828884698266870e-02 7.11750e-12 1.66871e-10 2 1.157866367449118e+00 1.157866367412344e+00 3.67735e-11 9.56653e-10 3 -1.085832872921802e+00 -1.085832872948624e+00 2.68219e-11 1.67256e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -8.707307848337453e-01 -8.707307848164435e-01 1.73018e-11 3.28263e-10 2 -2.823329584312098e-01 -2.823329584104906e-01 2.07192e-11 9.68230e-11 3 -6.723311018357255e-01 -6.723311017674887e-01 6.82369e-11 6.01790e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.634248305411277e-01 5.634248305890011e-01 4.78734e-11 7.26795e-11 2 9.746624977811629e-01 9.746624977731474e-01 8.01548e-12 5.23867e-11 3 -2.467972266150174e+00 -2.467972266148649e+00 1.52500e-12 3.48297e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 4.463374731109575e+00 4.463374731170856e+00 6.12816e-11 2.60143e-10 2 -4.028240414419256e+00 -4.028240414392182e+00 2.70735e-11 5.09310e-10 3 2.982536789429032e+00 2.982536789446852e+00 1.78195e-11 7.74814e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.067723423336602e+00 -4.067723423341247e+00 4.64517e-12 6.44412e-10 2 3.484771988352345e+00 3.484771988199727e+00 1.52618e-10 1.55466e-10 3 9.829675585176295e-01 9.829675585572047e-01 3.95752e-11 2.33367e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.925957690503074e+00 -2.925957690461911e+00 4.11626e-11 1.15500e-09 2 3.645025689919751e+00 3.645025689950622e+00 3.08709e-11 4.75258e-10 3 1.520833068893580e+00 1.520833068890012e+00 3.56715e-12 8.24913e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -4.509376174334927e-01 -4.509376174660922e-01 3.25995e-11 2.74261e-11 2 -6.957621889545014e-01 -6.957621889462208e-01 8.28060e-12 4.43579e-10 3 2.607675696337773e-01 2.607675695773957e-01 5.63816e-11 5.54505e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.003905016378648e+00 -1.003905016350810e+00 2.78382e-11 8.72322e-11 2 1.743702337946294e+00 1.743702337919211e+00 2.70834e-11 1.55452e-10 3 -1.846282118497363e+00 -1.846282118504544e+00 7.18048e-12 1.11513e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 9.430048920819948e-01 9.430048920665272e-01 1.54676e-11 2.24569e-10 2 -7.178860658393009e-01 -7.178860658392799e-01 2.09832e-14 3.38573e-10 3 8.878455960799009e-01 8.878455961149297e-01 3.50289e-11 1.30749e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.828893056863784e+00 -2.828893056876312e+00 1.25282e-11 4.94338e-11 2 -2.725516791055286e+00 -2.725516791058997e+00 3.71170e-12 7.60365e-11 3 1.246578482238299e+00 1.246578482243999e+00 5.69944e-12 2.44277e-09 * ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.946981414113359e+00 4.946981414077547e+00 3.58122e-11 1.72455e-10 2 3.784185617037724e-01 3.784185617064383e-01 2.66587e-12 3.75762e-10 3 -3.501550054011228e+00 -3.501550053947692e+00 6.35363e-11 2.53741e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 6.558421076917191e-01 6.558421077338616e-01 4.21425e-11 8.20945e-10 2 -2.862801175988007e-01 -2.862801177567744e-01 1.57974e-10 2.42681e-10 3 9.545491565302870e-01 9.545491565259875e-01 4.29956e-12 1.22501e-08 * ----------------------------------------------------------------------------------------------------- 20 Ni 1 -3.379474372091998e+00 -3.379474372117850e+00 2.58513e-11 3.81796e-10 2 -2.682232204228950e+00 -2.682232204180203e+00 4.87472e-11 1.32484e-10 3 2.058303871113169e+00 2.058303871121898e+00 8.72946e-12 2.53763e-09 * ----------------------------------------------------------------------------------------------------- 21 Ni 1 -7.359884771468742e-01 -7.359884771277379e-01 1.91364e-11 1.66665e-10 2 -3.585083895816989e+00 -3.585083895818930e+00 1.94067e-12 4.05498e-10 3 -3.045076986862710e+00 -3.045076986867054e+00 4.34408e-12 2.86802e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.791047296295574e-01 5.791047296236690e-01 5.88840e-12 6.59121e-10 2 -2.588550745825176e+00 -2.588550745805981e+00 1.91944e-11 2.54440e-10 3 6.803547347555475e-01 6.803547351041667e-01 3.48619e-10 4.26507e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 2.100038546629464e+00 2.100038546621668e+00 7.79554e-12 9.85434e-11 2 -1.487600002860470e+00 -1.487600002866756e+00 6.28653e-12 3.63116e-11 3 7.286209605369098e-02 7.286209604179514e-02 1.18958e-11 6.56901e-09 * ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.931516696408874e+00 -3.931516696390295e+00 1.85794e-11 3.24098e-10 2 5.100223100323185e+00 5.100223100265199e+00 5.79856e-11 3.80297e-10 3 3.069733583692523e+00 3.069733583721292e+00 2.87694e-11 2.23989e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.088302404547808e+00 -1.088302404538169e+00 9.63873e-12 8.19786e-10 2 1.193450387951656e+00 1.193450387899887e+00 5.17697e-11 2.83901e-09 * 3 -2.581063067396220e+00 -2.581063067300757e+00 9.54632e-11 9.19878e-11 ----------------------------------------------------------------------------------------------------- 26 Ni 1 4.288316455411708e-01 4.288316454594683e-01 8.17025e-11 2.84329e-10 2 -1.070112376645326e+00 -1.070112376613261e+00 3.20655e-11 5.70284e-11 3 7.176275810869939e-01 7.176275811101204e-01 2.31265e-11 5.70812e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 4.260112307310572e+00 4.260112307273332e+00 3.72404e-11 1.82543e-08 * 2 3.402735441100021e+00 3.402735441164568e+00 6.45470e-11 4.30960e-10 3 2.550617000094219e+00 2.550617000114502e+00 2.02829e-11 4.94373e-11 ----------------------------------------------------------------------------------------------------- 28 Ni 1 3.417964196482088e-01 3.417964196635309e-01 1.53220e-11 3.13934e-10 2 3.301274421660506e-01 3.301274421597952e-01 6.25539e-12 8.08424e-10 3 -2.008531886150944e-01 -2.008531886400493e-01 2.49549e-11 4.05698e-09 * ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.513965634371296e+00 -4.513965634406012e+00 3.47162e-11 9.85949e-11 2 -2.167515754029724e+00 -2.167515753929773e+00 9.99516e-11 3.94969e-10 3 -2.446830779823189e+00 -2.446830779974869e+00 1.51680e-10 7.33989e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 1.690649416169117e+00 1.690649416234548e+00 6.54310e-11 1.44800e-10 2 2.134869724853361e+00 2.134869724862877e+00 9.51594e-12 2.03303e-10 3 -6.759429226077793e-01 -6.759429225947864e-01 1.29929e-11 1.72035e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.185528829908664e+00 1.185528829849933e+00 5.87312e-11 5.39875e-10 2 5.413104356903247e-01 5.413104356689896e-01 2.13350e-11 8.48700e-11 3 2.334668953663043e+00 2.334668953706465e+00 4.34213e-11 3.34587e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.559489107852955e-01 1.559489107251510e-01 6.01445e-11 1.55166e-10 2 -2.856468028044038e-01 -2.856468027985646e-01 5.83916e-12 2.35304e-09 * 3 -5.967660841557465e-01 -5.967660841534989e-01 2.24765e-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 7.081038041047021e-01 3.89644e-12 2.67514e-11 2 4.948321665112454e-01 4.948321664960258e-01 1.52195e-11 6.67515e-11 3 4.670116347874249e-01 4.670116347846967e-01 2.72815e-12 8.35499e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.848458805948753e-01 -1.848458805953621e-01 4.86750e-13 9.24683e-11 2 -2.336809515429538e-01 -2.336809515399648e-01 2.98903e-12 7.12512e-11 3 8.165343380063629e-01 8.165343380058789e-01 4.83946e-13 1.15058e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 -3.041428005903938e-01 -3.041428005755448e-01 1.48490e-11 7.75305e-11 2 3.694481134246518e-01 3.694481133979290e-01 2.67228e-11 6.91537e-11 3 -1.915843230109802e-01 -1.915843230170330e-01 6.05280e-12 8.10725e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 2.211023798915267e-01 2.211023798875193e-01 4.00743e-12 4.50190e-11 2 2.814043722603555e-01 2.814043722557331e-01 4.62241e-12 6.94517e-11 3 -3.500507346143079e-01 -3.500507345538595e-01 6.04484e-11 1.04881e-10 ----------------------------------------------------------------------------------------------------- 5 V 1 -4.775930522433572e-02 -4.775930523715907e-02 1.28234e-11 4.41193e-11 2 6.207765539523484e-01 6.207765539499410e-01 2.40741e-12 7.58221e-11 3 5.220606369649057e-01 5.220606369654898e-01 5.84088e-13 1.14843e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 -1.056265570640024e-01 -1.056265570634617e-01 5.40665e-13 1.04629e-10 2 -5.066445768044747e-01 -5.066445767886816e-01 1.57931e-11 8.72122e-10 * 3 1.166730153860411e-01 1.166730153903892e-01 4.34808e-12 4.32361e-10 ----------------------------------------------------------------------------------------------------- 7 V 1 -5.185620387828450e-01 -5.185620387787602e-01 4.08484e-12 2.84486e-11 2 6.164403595580517e-01 6.164403595470097e-01 1.10419e-11 8.33046e-11 3 -2.541050457476905e-02 -2.541050458944030e-02 1.46713e-11 7.46645e-12 ----------------------------------------------------------------------------------------------------- 8 V 1 -1.599086228335372e-01 -1.599086228601007e-01 2.65634e-11 6.12203e-10 2 -5.840740724818709e-01 -5.840740725095399e-01 2.76690e-11 4.77511e-10 3 5.722275537271772e-01 5.722275537458095e-01 1.86323e-11 1.58574e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 7.615557941377572e-01 7.615557941830179e-01 4.52607e-11 1.81536e-11 2 -1.061795961149178e-03 -1.061795982634598e-03 2.14854e-11 2.07210e-10 3 5.795931193084272e-01 5.795931193205961e-01 1.21689e-11 9.33109e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -3.749064066654620e-01 -3.749064066759110e-01 1.04490e-11 3.39289e-10 2 -5.749088744795221e-01 -5.749088745131401e-01 3.36180e-11 4.57094e-11 3 3.084651858272229e-01 3.084651858357887e-01 8.56587e-12 1.41983e-10 ----------------------------------------------------------------------------------------------------- 11 V 1 -1.353488187650176e+00 -1.353488187595972e+00 5.42040e-11 1.96821e-09 * 2 -9.401507059448624e-01 -9.401507059463788e-01 1.51645e-12 1.63407e-10 3 -1.063368060214279e+00 -1.063368060202128e+00 1.21507e-11 2.34579e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 3.352265305910569e-01 3.352265305908365e-01 2.20490e-13 3.02157e-11 2 -6.048184347854356e-01 -6.048184347679098e-01 1.75259e-11 1.28050e-10 3 -4.342485075869022e-02 -4.342485076403477e-02 5.34454e-12 6.77323e-11 ----------------------------------------------------------------------------------------------------- 13 V 1 -4.020985581548132e-01 -4.020985581562471e-01 1.43391e-12 1.28247e-10 2 1.213511713727255e-01 1.213511713797484e-01 7.02290e-12 8.06885e-10 * 3 -7.030559365770332e-01 -7.030559365757802e-01 1.25300e-12 8.46370e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 -3.937437916094139e-01 -3.937437916085705e-01 8.43325e-13 3.64135e-11 2 -5.315191914628482e-01 -5.315191914720762e-01 9.22795e-12 1.51391e-10 3 8.343446538260142e-01 8.343446538344000e-01 8.38585e-12 6.88608e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 6.856540502361459e-01 6.856540502760398e-01 3.98939e-11 1.48992e-10 2 4.380644031031230e-01 4.380644030883751e-01 1.47479e-11 1.21068e-10 3 -2.237042542917217e-01 -2.237042542929600e-01 1.23832e-12 3.44271e-10 ----------------------------------------------------------------------------------------------------- 16 V 1 5.475690545317231e-01 5.475690545985319e-01 6.68088e-11 7.83128e-10 * 2 1.376393872289903e+00 1.376393872298340e+00 8.43681e-12 2.24934e-10 3 -1.044510832859558e+00 -1.044510832799315e+00 6.02431e-11 9.47804e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 7.378069746829322e-01 7.378069746988315e-01 1.58993e-11 2.04322e-10 2 4.770060546058051e-01 4.770060545580070e-01 4.77982e-11 9.06096e-11 3 2.858048170768688e-01 2.858048170749322e-01 1.93662e-12 2.43541e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 -7.137807220592383e-01 -7.137807220426426e-01 1.65956e-11 4.67872e-10 2 -2.308662476247199e-01 -2.308662476073617e-01 1.73582e-11 1.04509e-10 3 1.559044272924731e-01 1.559044272926281e-01 1.54959e-13 1.38739e-10 ----------------------------------------------------------------------------------------------------- 19 V 1 -2.136055605660532e-01 -2.136055605673362e-01 1.28295e-12 4.52544e-11 2 6.467889517322294e-01 6.467889517378207e-01 5.59131e-12 1.90532e-10 3 -4.863430433399114e-01 -4.863430433385446e-01 1.36680e-12 1.01098e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 7.145596652885257e-01 7.145596652965294e-01 8.00371e-12 1.46616e-10 2 3.238335739729661e-02 3.238335739071275e-02 6.58386e-12 6.74627e-11 3 -7.735138398271716e-01 -7.735138398295005e-01 2.32891e-12 8.77350e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 5.377292667127861e-01 5.377292667049789e-01 7.80720e-12 2.77566e-10 2 5.041336856262828e-01 5.041336856766881e-01 5.04053e-11 1.69524e-10 3 -8.186358027110987e-03 -8.186358038097641e-03 1.09867e-11 3.90002e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 -6.499429398276637e-01 -6.499429398622204e-01 3.45567e-11 6.96083e-11 2 -3.194528385376549e-01 -3.194528385824277e-01 4.47728e-11 2.10133e-10 3 5.210644722247368e-01 5.210644722501209e-01 2.53840e-11 8.14340e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 -6.230789558836622e-01 -6.230789558764228e-01 7.23943e-12 9.19088e-11 2 6.847098269036398e-01 6.847098268885403e-01 1.50995e-11 3.90228e-11 3 -7.069857102712548e-01 -7.069857102921413e-01 2.08865e-11 1.42762e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 1.202081891849896e-01 1.202081891903544e-01 5.36476e-12 4.52083e-11 2 -4.059840876244705e-01 -4.059840877048311e-01 8.03606e-11 2.43397e-10 3 -3.782666193646642e-01 -3.782666193591017e-01 5.56255e-12 7.43002e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 8.567225547186247e-01 8.567225547200559e-01 1.43119e-12 1.68373e-10 2 2.573987855209368e-01 2.573987855431861e-01 2.22493e-11 6.61017e-11 3 4.136729725521756e-01 4.136729725697559e-01 1.75803e-11 1.84294e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 -4.752850402795067e-01 -4.752850402881332e-01 8.62649e-12 2.13727e-09 * 2 4.040527309126750e-01 4.040527309530887e-01 4.04137e-11 2.53020e-10 3 1.061181038466095e+00 1.061181038434945e+00 3.11495e-11 1.72857e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.404010065126563e-01 -3.404010065014473e-01 1.12090e-11 1.68053e-10 2 3.472036811492132e-02 3.472036807165106e-02 4.32703e-11 7.10539e-11 3 -9.797929167030989e-01 -9.797929166911156e-01 1.19833e-11 1.21446e-10 ----------------------------------------------------------------------------------------------------- 28 V 1 5.974742550004092e-01 5.974742550012259e-01 8.16680e-13 1.87291e-10 2 -6.790144125053064e-01 -6.790144125269830e-01 2.16767e-11 3.04620e-11 3 -6.799042256173194e-01 -6.799042256359904e-01 1.86710e-11 6.74080e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 6.441835870452320e-01 6.441835870031142e-01 4.21179e-11 1.36981e-09 * 2 -1.013428348476484e+00 -1.013428348471735e+00 4.74931e-12 3.84138e-10 3 1.670400600216505e+00 1.670400600229827e+00 1.33216e-11 1.36016e-09 * ----------------------------------------------------------------------------------------------------- 30 V 1 -9.919076174804206e-02 -9.919076174163229e-02 6.40978e-12 1.50490e-10 2 -1.669218872260448e-01 -1.669218872232345e-01 2.81031e-12 3.17728e-10 3 3.190553156721979e-01 3.190553156679592e-01 4.23866e-12 7.31998e-10 * ----------------------------------------------------------------------------------------------------- 31 V 1 -4.712962791436913e-01 -4.712962791345490e-01 9.14224e-12 9.48760e-10 * 2 1.947160106846784e-02 1.947160106792289e-02 5.44950e-13 7.67513e-11 3 -7.052527282569059e-01 -7.052527282648406e-01 7.93476e-12 3.27564e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -3.623269093994021e-02 -3.623269093265301e-02 7.28721e-12 1.85181e-10 2 -5.868499488968617e-01 -5.868499488923800e-01 4.48175e-12 6.18802e-11 3 -2.806388430258508e-01 -2.806388430215607e-01 4.29012e-12 2.12182e-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 = ----------------------- = 2.02350e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = 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 1.124690204334037e+00 1.23013e-12 3.63116e-11 2 2.359139358486388e+00 2.359139358492281e+00 5.89306e-12 1.55796e-10 3 1.111668773443921e+00 1.111668773445012e+00 1.09157e-12 2.34797e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.103125103725849e+00 -1.103125103741396e+00 1.55478e-11 3.56837e-10 2 4.115634429929687e-01 4.115634429941977e-01 1.22902e-12 6.99824e-11 3 -2.631516764337887e-01 -2.631516764702287e-01 3.64400e-11 1.13293e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 4.733104514209459e-02 4.733104516822709e-02 2.61325e-11 1.16677e-10 2 1.345472781462445e+00 1.345472781477620e+00 1.51745e-11 1.31432e-10 3 -1.660897294273222e-01 -1.660897294188228e-01 8.49934e-12 2.43197e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 -1.825571361620861e+00 -1.825571361651886e+00 3.10247e-11 1.14291e-10 2 -5.342576399414418e+00 -5.342576399421205e+00 6.78657e-12 9.18590e-11 3 8.608469548687770e-01 8.608469548739717e-01 5.19462e-12 2.40376e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.152072498285274e+00 1.152072498277243e+00 8.03135e-12 1.27498e-10 2 -2.055814258128193e+00 -2.055814258137894e+00 9.70024e-12 1.60460e-10 3 -4.499714930285346e-01 -4.499714930502367e-01 2.17021e-11 1.13554e-10 ----------------------------------------------------------------------------------------------------- 6 V 1 5.299642255862695e-01 5.299642256082948e-01 2.20253e-11 1.60079e-10 2 4.613773192562223e+00 4.613773192566168e+00 3.94440e-12 5.73026e-11 3 -4.403565990140986e+00 -4.403565990142411e+00 1.42464e-12 7.91793e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.186846768036605e+00 1.186846768032003e+00 4.60210e-12 9.18734e-11 2 -4.769373094046814e+00 -4.769373094047678e+00 8.64198e-13 3.19893e-10 3 9.784249792754671e-01 9.784249792689613e-01 6.50580e-12 4.85053e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 -2.541214591172212e-01 -2.541214591004334e-01 1.67878e-11 5.00794e-09 * 2 -5.346105409091024e-01 -5.346105409169929e-01 7.89047e-12 3.42952e-10 3 1.708657271614138e-01 1.708657271675116e-01 6.09779e-12 8.44394e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.123788030493975e-01 -2.123788030596373e-01 1.02398e-11 1.01935e-10 2 -2.949676659910611e+00 -2.949676659963230e+00 5.26188e-11 2.26493e-10 3 -5.114807144103708e+00 -5.114807144062128e+00 4.15801e-11 4.09181e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 -1.367789151341038e+00 -1.367789151304347e+00 3.66918e-11 1.51052e-10 2 -1.088099629555590e+00 -1.088099629577264e+00 2.16742e-11 5.72606e-11 3 9.267854682256488e-01 9.267854682238669e-01 1.78191e-12 1.17050e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.378702798179525e+00 2.378702798213724e+00 3.41989e-11 2.88152e-10 2 4.069865300861686e+00 4.069865300906458e+00 4.47722e-11 5.00560e-11 3 5.579738777744653e-02 5.579738782301186e-02 4.55653e-11 1.08238e-10 ----------------------------------------------------------------------------------------------------- 12 V 1 8.785627946921456e-01 8.785627946905744e-01 1.57119e-12 5.36657e-10 2 4.845560339007613e+00 4.845560339001397e+00 6.21636e-12 2.64627e-10 3 3.460111591492939e+00 3.460111591481949e+00 1.09903e-11 2.07581e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.394175898281673e+00 -1.394175898393997e+00 1.12324e-10 2.27834e-10 2 -1.374116012076214e+00 -1.374116012070096e+00 6.11799e-12 6.04825e-11 3 1.302858347155952e+00 1.302858347142322e+00 1.36295e-11 1.27137e-09 * ----------------------------------------------------------------------------------------------------- 14 V 1 1.788663067111545e-01 1.788663067296366e-01 1.84821e-11 6.39575e-11 2 4.280368441322511e-01 4.280368441284765e-01 3.77454e-12 1.84037e-10 3 1.308996885169488e+00 1.308996885161156e+00 8.33178e-12 8.89603e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -6.302383586544965e-01 -6.302383586724403e-01 1.79438e-11 2.80412e-11 2 6.298428434956521e-01 6.298428435190984e-01 2.34462e-11 5.26456e-11 3 3.750903545679085e-01 3.750903545129365e-01 5.49720e-11 2.61602e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 5.043670350831388e-01 5.043670351120092e-01 2.88704e-11 6.35748e-11 2 -5.168599860723181e-01 -5.168599861242458e-01 5.19277e-11 1.12551e-10 3 -6.623438790054347e-01 -6.623438790114468e-01 6.01208e-12 1.88988e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 5.475636951832608e-02 5.475636955872262e-02 4.03965e-11 1.02350e-09 2 -3.282192598646644e+00 -3.282192598655894e+00 9.25038e-12 1.96644e-10 3 -2.746583106249080e+00 -2.746583106243746e+00 5.33396e-12 8.33014e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 6.870401754787335e-01 6.870401754677624e-01 1.09711e-11 8.86763e-10 2 7.426513354722884e-02 7.426513354540776e-02 1.82108e-12 3.56945e-10 3 -5.307020031550483e-01 -5.307020030822458e-01 7.28025e-11 1.09547e-08 * ----------------------------------------------------------------------------------------------------- 19 H 1 1.827472546257292e-01 1.827472546268324e-01 1.10326e-12 4.42345e-11 2 2.461555073631327e+00 2.461555073620131e+00 1.11968e-11 1.09104e-10 3 -7.418906745678705e-01 -7.418906745420361e-01 2.58344e-11 1.19471e-10 ----------------------------------------------------------------------------------------------------- 20 V 1 -2.330085493107447e+00 -2.330085493117933e+00 1.04863e-11 4.15135e-12 2 1.983066927512091e+00 1.983066927528706e+00 1.66154e-11 9.34478e-10 3 2.828772652488791e+00 2.828772652474909e+00 1.38813e-11 4.21255e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.854737952406846e+00 -1.854737952394445e+00 1.24010e-11 8.17164e-10 2 -1.212844779396668e+00 -1.212844779375402e+00 2.12659e-11 9.64988e-11 3 2.928992042607549e+00 2.928992042648708e+00 4.11591e-11 8.16638e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.568050709141761e-01 3.568050709365485e-01 2.23724e-11 7.18608e-10 2 1.679098459766776e+00 1.679098459640107e+00 1.26669e-10 2.02541e-10 3 1.343337235847589e+00 1.343337235876576e+00 2.89864e-11 8.12550e-12 ----------------------------------------------------------------------------------------------------- 23 H 1 -1.162502346215670e+00 -1.162502346213536e+00 2.13474e-12 9.78191e-11 2 1.050365920886061e+00 1.050365920886057e+00 4.88498e-15 5.63476e-11 3 -5.248161321235758e-01 -5.248161321482686e-01 2.46928e-11 5.70402e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 4.393527678443595e+00 4.393527678228835e+00 2.14761e-10 2.53360e-10 2 -1.563504819724582e+00 -1.563504819768581e+00 4.39999e-11 2.40272e-10 3 -3.153429615441463e-01 -3.153429615573040e-01 1.31577e-11 1.13484e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 1.247779555000268e-01 1.247779555253916e-01 2.53648e-11 9.54984e-11 2 1.226755142276474e-01 1.226755142296236e-01 1.97625e-12 1.98373e-10 3 -7.151287485841658e-01 -7.151287485916370e-01 7.47125e-12 1.82577e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 4.984551452810022e-01 4.984551452576272e-01 2.33750e-11 4.30327e-10 2 -7.746225604153341e-01 -7.746225604130705e-01 2.26352e-12 1.97755e-10 3 -1.498225524329378e-01 -1.498225524902083e-01 5.72705e-11 3.91914e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.734287097158757e+00 -1.734287097217128e+00 5.83711e-11 2.12369e-10 2 1.321214770508723e+00 1.321214770552023e+00 4.33003e-11 1.32578e-10 3 8.527166051139955e-01 8.527166051126472e-01 1.34825e-12 5.06613e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 7.069705246041568e-01 7.069705245902032e-01 1.39536e-11 1.16778e-09 * 2 -9.158479864913432e-01 -9.158479864976444e-01 6.30118e-12 5.02302e-10 3 -6.098523870607071e-01 -6.098523870661494e-01 5.44231e-12 9.92839e-12 ----------------------------------------------------------------------------------------------------- 29 H 1 -1.321016350416439e+00 -1.321016350383576e+00 3.28635e-11 1.26767e-10 2 3.641048900812964e-01 3.641048900668961e-01 1.44003e-11 1.02451e-09 3 8.574927633047725e-01 8.574927633472323e-01 4.24598e-11 2.83473e-10 ----------------------------------------------------------------------------------------------------- 30 H 1 -1.085284841737142e+00 -1.085284841715021e+00 2.21214e-11 1.93849e-10 2 -3.651480998732022e-01 -3.651480998782559e-01 5.05368e-12 8.59338e-10 3 2.348719462543881e-01 2.348719462466388e-01 7.74925e-12 8.88032e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -2.054987004042702e+00 -2.054987004070349e+00 2.76472e-11 5.11157e-10 2 -6.580981240827600e-01 -6.580981240705676e-01 1.21925e-11 1.18433e-09 * 3 -1.068620025714639e-01 -1.068620026465656e-01 7.51016e-11 5.65570e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 3.343817370460781e+00 3.343817370382876e+00 7.79052e-11 1.19320e-10 2 -3.562152444185875e-01 -3.562152444861825e-01 6.75949e-11 1.02294e-09 3 -2.096699234327275e+00 -2.096699234339730e+00 1.24554e-11 2.27207e-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 = ----------------------- = 8.16621e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.02350e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 2.02350e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.