!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 Supported species : Cu H 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 = Cu | a0 = 3.6195430755615234 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 3.801204169627205e-01 3.801204170320880e-01 6.93675e-11 5.75023e-10 2 1.402837975107946e-01 1.402837973724445e-01 1.38350e-10 2.98599e-09 3 -2.795839602719011e-01 -2.795839603271789e-01 5.52778e-11 1.00650e-09 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.603711450100616e-01 -5.603711453679818e-01 3.57920e-10 2.26342e-09 2 1.354829190606118e+00 1.354829190916443e+00 3.10325e-10 3.57505e-09 3 8.580380587763251e-01 8.580380591765344e-01 4.00209e-10 3.32897e-09 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.498967006477450e-01 6.498967005817695e-01 6.59754e-11 2.35376e-09 2 4.895524425629124e-01 4.895524420685695e-01 4.94343e-10 1.82993e-09 3 1.306068825262688e+00 1.306068826023773e+00 7.61085e-10 2.37010e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.381530945177373e-01 6.381530941353047e-01 3.82433e-10 3.11562e-09 2 3.987381560739077e-01 3.987381560008375e-01 7.30702e-11 5.64858e-09 3 9.871912491777478e-01 9.871912490847325e-01 9.30153e-11 1.28107e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 7.294340083298070e-01 7.294340083451055e-01 1.52985e-11 1.67075e-09 2 4.629466026344458e-01 4.629466025510672e-01 8.33786e-11 8.40704e-10 3 3.030443461631984e-01 3.030443461060638e-01 5.71346e-11 2.32073e-09 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -1.103380125540154e+00 -1.103380125612446e+00 7.22926e-11 3.41863e-10 2 6.341354399841014e-01 6.341354401014299e-01 1.17328e-10 2.13738e-09 3 9.116449710160393e-01 9.116449711518115e-01 1.35772e-10 7.80193e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 4.296011122481446e-01 4.296011115248381e-01 7.23307e-10 3.14596e-09 2 -1.431713690168477e+00 -1.431713690425211e+00 2.56734e-10 3.69712e-07 * 3 -1.848315892509501e+00 -1.848315892367725e+00 1.41776e-10 5.46285e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.087501747270962e+00 -2.087501746211756e+00 1.05921e-09 5.12316e-10 2 -1.100734785182536e+00 -1.100734786121767e+00 9.39230e-10 7.11656e-09 3 -4.612644181605981e-01 -4.612644183227574e-01 1.62159e-10 3.35469e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 3.112038620449861e-01 3.112038619858934e-01 5.90926e-11 5.35581e-10 2 -1.531049192892310e+00 -1.531049191992596e+00 8.99713e-10 3.90494e-09 3 -9.039352573067042e-01 -9.039352574768498e-01 1.70146e-10 7.24610e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -7.680447773849354e-01 -7.680447779316781e-01 5.46743e-10 1.71763e-09 2 6.264175879488634e-01 6.264175874016717e-01 5.47192e-10 1.75575e-09 3 -8.261073408471142e-01 -8.261073405319351e-01 3.15179e-10 3.94933e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.171863668015922e-01 -2.171863647226066e-01 2.07899e-09 5.53233e-09 2 -1.782687839364978e+00 -1.782687839049543e+00 3.15435e-10 3.82904e-09 3 6.813071041485372e-01 6.813071052236851e-01 1.07515e-09 3.15006e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.458713516180605e-01 3.458713517228168e-01 1.04756e-10 3.32603e-09 2 9.661938163314856e-01 9.661938158461310e-01 4.85355e-10 4.38098e-09 3 1.061029597064523e+00 1.061029597535958e+00 4.71435e-10 3.42205e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -5.520946369649764e-01 -5.520946368497561e-01 1.15220e-10 1.66698e-09 2 -2.201251356620767e+00 -2.201251356560234e+00 6.05329e-11 2.39376e-09 3 -2.635675932785448e+00 -2.635675933205540e+00 4.20092e-10 7.13466e-09 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -1.601515084689284e-01 -1.601515080905830e-01 3.78345e-10 3.14597e-09 2 2.197361101611090e-01 2.197361101494346e-01 1.16744e-11 2.64123e-09 3 1.506075731998490e-01 1.506075724155310e-01 7.84318e-10 1.82994e-09 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.609423275839248e+00 2.609423276130043e+00 2.90795e-10 1.84583e-09 2 -6.671826601593680e-01 -6.671826589081283e-01 1.25124e-09 6.76551e-09 3 9.011183981136792e-01 9.011183969803470e-01 1.13333e-09 3.06020e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 9.269733867314511e-01 9.269733865609935e-01 1.70458e-10 3.22542e-09 2 2.225749315650057e+00 2.225749316419940e+00 7.69883e-10 2.96994e-09 3 1.181567393265396e+00 1.181567393236242e+00 2.91547e-11 3.38540e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -5.853063224196157e-01 -5.853063219495951e-01 4.70021e-10 1.47118e-09 2 3.650396596790443e-01 3.650396597441819e-01 6.51376e-11 6.89676e-09 3 -1.266120787378975e+00 -1.266120787329620e+00 4.93543e-11 1.86561e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 9.244081418925555e-01 9.244081411470001e-01 7.45555e-10 5.49680e-09 2 2.256856966062272e+00 2.256856967046303e+00 9.84031e-10 1.84837e-10 3 -1.188086200669784e+00 -1.188086200950524e+00 2.80740e-10 1.38968e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.385984640828837e+00 1.385984639372991e+00 1.45585e-09 7.51675e-09 2 -8.165998917916335e-01 -8.165998916180998e-01 1.73534e-10 2.28950e-09 3 1.309478740147455e+00 1.309478740214503e+00 6.70473e-11 2.18506e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 5.942238833292213e-01 5.942238833068738e-01 2.23475e-11 8.87620e-10 2 1.402698186202076e+00 1.402698185536936e+00 6.65140e-10 1.13135e-09 3 -6.978704274604470e-01 -6.978704273733966e-01 8.70505e-11 8.37061e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.520433699673710e+00 -1.520433701169008e+00 1.49530e-09 1.41499e-09 2 3.226017378300405e-02 3.226017368671313e-02 9.62909e-11 1.64600e-09 3 1.789654142116525e-01 1.789654137873477e-01 4.24305e-10 5.35819e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.253204824129192e-01 4.253204825001014e-01 8.71822e-11 3.00425e-09 2 2.125156442522763e+00 2.125156442444334e+00 7.84293e-11 7.72170e-09 3 1.693303745062099e+00 1.693303748117719e+00 3.05562e-09 1.08138e-08 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -3.876190973124248e-01 -3.876190969017386e-01 4.10686e-10 2.44934e-09 2 4.555294483230525e-01 4.555294483528589e-01 2.98063e-11 8.90381e-10 3 -4.276617509849978e-01 -4.276617509479128e-01 3.70851e-11 2.18327e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -9.083634827953256e-01 -9.083634828022991e-01 6.97342e-12 1.89240e-09 2 4.872504361716792e-01 4.872504373269868e-01 1.15531e-09 3.07692e-09 3 -1.090719834125325e+00 -1.090719834350559e+00 2.25234e-10 2.67298e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -6.069259140227842e-01 -6.069259141336314e-01 1.10847e-10 4.57981e-09 2 -1.302704703055689e+00 -1.302704703730492e+00 6.74803e-10 3.31177e-09 3 3.549618121840745e-01 3.549618120248643e-01 1.59210e-10 4.46818e-09 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -6.576136880186826e-01 -6.576136884409733e-01 4.22291e-10 1.83971e-09 2 9.467173637937689e-01 9.467173640167666e-01 2.22998e-10 1.49374e-09 3 -1.134052476586691e+00 -1.134052475564654e+00 1.02204e-09 3.06634e-09 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.020369908627484e+00 1.020369909379382e+00 7.51898e-10 1.28151e-08 * 2 -3.391768643306596e+00 -3.391768643390909e+00 8.43130e-11 7.29096e-09 3 4.564260718718721e-01 4.564260714221812e-01 4.49691e-10 7.87666e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -6.529397541834521e-01 -6.529397542066799e-01 2.32279e-11 1.65968e-09 2 6.195149054294923e-01 6.195149051226532e-01 3.06839e-10 1.91209e-09 3 -4.290790421206278e-01 -4.290790416456197e-01 4.75008e-10 2.20031e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.751108014387131e+00 -1.751108015585233e+00 1.19810e-09 1.47162e-09 2 -1.445039002553228e+00 -1.445039003864772e+00 1.31154e-09 4.57010e-09 3 3.005094556482338e-01 3.005094557186261e-01 7.03923e-11 1.63788e-09 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -5.324604329231692e-01 -5.324604324736220e-01 4.49547e-10 3.23978e-09 2 5.679654646490651e-01 5.679654646824266e-01 3.33615e-11 3.22425e-09 3 -7.911404142759272e-01 -7.911404144352118e-01 1.59285e-10 6.06430e-09 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.202401372596231e+00 1.202401371992317e+00 6.03914e-10 1.41671e-09 2 -1.663753830548399e+00 -1.663753832111869e+00 1.56347e-09 6.72216e-09 3 1.231582282035546e+00 1.231582282405741e+00 3.70195e-10 1.18005e-09 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.781150745507554e-01 4.781150743152775e-01 2.35478e-10 4.37424e-09 2 5.569140895639697e-01 5.569140902200692e-01 6.56100e-10 7.65503e-09 3 1.127686981351203e-01 1.127686978894917e-01 2.45629e-10 3.04653e-09 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 9.57236e-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. MONOATOMIC STRUCTURE -- Species = H | a0 = 2.444826126098633 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -4.007272929014771e-01 -4.007272929748166e-01 7.33395e-11 1.14319e-09 2 1.238322071841386e+00 1.238322071861064e+00 1.96787e-11 1.14852e-09 3 1.340674374643527e+00 1.340674374545510e+00 9.80169e-11 6.07519e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 1.217679171003235e+00 1.217679171063064e+00 5.98295e-11 9.41191e-10 2 -1.214826594581902e+00 -1.214826595031826e+00 4.49924e-10 2.37951e-09 3 -2.388703519584912e-01 -2.388703517242388e-01 2.34252e-10 2.40837e-09 ----------------------------------------------------------------------------------------------------- 3 H 1 7.274087895489231e-01 7.274087894926483e-01 5.62748e-11 1.18798e-09 2 -7.492870864297702e-01 -7.492870861151091e-01 3.14661e-10 5.73971e-10 3 -5.566783373437276e-01 -5.566783377259620e-01 3.82234e-10 1.99172e-09 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.669373728195703e-01 -2.669373729218990e-01 1.02329e-10 8.82309e-10 2 -8.045586421914901e-01 -8.045586419752528e-01 2.16237e-10 3.05697e-09 3 -9.004254818900628e-01 -9.004254813630570e-01 5.27006e-10 2.43619e-09 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.167265080572004e+00 -1.167265080467632e+00 1.04372e-10 5.74357e-10 2 1.250391360129387e+00 1.250391360464182e+00 3.34795e-10 1.09571e-09 3 1.252239444911213e+00 1.252239444873246e+00 3.79665e-11 1.83096e-09 ----------------------------------------------------------------------------------------------------- 6 H 1 -1.080002166307814e+00 -1.080002166283470e+00 2.43439e-11 1.30844e-09 2 -9.237458098332370e-01 -9.237458097868129e-01 4.64241e-11 1.69057e-09 3 1.760396179518491e+00 1.760396179467216e+00 5.12750e-11 6.72630e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -7.336561220646142e-01 -7.336561214152630e-01 6.49351e-10 9.02744e-10 2 1.969472506477699e+00 1.969472506520533e+00 4.28333e-11 8.82510e-10 3 -4.878518811010728e-01 -4.878518809852013e-01 1.15872e-10 9.01183e-10 ----------------------------------------------------------------------------------------------------- 8 H 1 1.086549072107552e+00 1.086549072414711e+00 3.07159e-10 2.32894e-09 2 -1.579440443887537e+00 -1.579440443965751e+00 7.82132e-11 3.79790e-09 3 -1.346320280471363e+00 -1.346320280542106e+00 7.07439e-11 1.54853e-09 ----------------------------------------------------------------------------------------------------- 9 H 1 1.382818645509094e-01 1.382818643109931e-01 2.39916e-10 1.59274e-09 2 6.225396240450087e-01 6.225396243328682e-01 2.87860e-10 7.48217e-10 3 5.901901761188884e-01 5.901901760969150e-01 2.19733e-11 2.29855e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 -2.826923156024364e-01 -2.826923155000632e-01 1.02373e-10 2.95265e-10 2 -3.901315043216780e-01 -3.901315043286626e-01 6.98452e-12 7.16031e-10 3 1.007226788124923e+00 1.007226788199697e+00 7.47735e-11 2.65300e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 -3.806472550529760e-01 -3.806472550290055e-01 2.39705e-11 1.25885e-09 2 -3.314378776994931e-01 -3.314378777554645e-01 5.59714e-11 1.94015e-09 3 -4.265620946059328e-01 -4.265620948809654e-01 2.75033e-10 8.74978e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 9.017110858991589e-01 9.017110857019724e-01 1.97186e-10 2.12985e-09 2 -3.261085116444508e-01 -3.261085119407166e-01 2.96266e-10 1.52968e-09 3 3.515037902050783e-01 3.515037893917352e-01 8.13343e-10 1.56680e-10 ----------------------------------------------------------------------------------------------------- 13 H 1 1.341790538071607e+00 1.341790538013810e+00 5.77971e-11 6.44323e-10 2 5.647484560877876e-01 5.647484561519899e-01 6.42023e-11 7.84367e-10 3 -2.706274880368514e-01 -2.706274880844431e-01 4.75917e-11 7.11541e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 -7.365058663460498e-01 -7.365058667026214e-01 3.56572e-10 1.69341e-09 2 -9.447640714129113e-01 -9.447640714883303e-01 7.54190e-11 3.79751e-10 3 -4.293478233320990e-01 -4.293478233968059e-01 6.47069e-11 5.18248e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 1.534978208476976e+00 1.534978208525692e+00 4.87161e-11 1.30260e-09 2 2.745103445034113e-01 2.745103448670602e-01 3.63649e-10 2.19135e-09 3 -8.941232989181408e-01 -8.941232990940384e-01 1.75898e-10 3.42921e-09 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.253041631666332e+00 -1.253041631586328e+00 8.00047e-11 9.47471e-10 2 6.771010393790489e-01 6.771010394008187e-01 2.17698e-11 9.54262e-10 3 -6.270457665361087e-01 -6.270457662466828e-01 2.89426e-10 5.34197e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 7.902888476425278e-01 7.902888476380908e-01 4.43701e-12 5.66442e-11 2 3.738568502365524e-01 3.738568502187046e-01 1.78478e-11 1.14800e-09 3 -3.563515024338308e-01 -3.563515024001412e-01 3.36896e-11 3.05497e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 -1.277338879370794e+00 -1.277338879262348e+00 1.08446e-10 2.48061e-09 2 7.544176645820619e-02 7.544176643281320e-02 2.53930e-11 3.61434e-09 3 -3.476114112521976e-01 -3.476114113491442e-01 9.69466e-11 5.35832e-10 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.269949177839100e+00 -1.269949177828819e+00 1.02802e-11 1.51468e-09 2 2.477783216192884e-01 2.477783219413664e-01 3.22078e-10 1.44195e-09 3 -3.544938255127920e-02 -3.544938253169197e-02 1.95872e-11 3.35789e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 4.836720914389918e-01 4.836720914972323e-01 5.82405e-11 9.95779e-10 2 -6.454451790500347e-01 -6.454451787836591e-01 2.66376e-10 5.70454e-09 3 -1.433819983362143e-01 -1.433819989610858e-01 6.24872e-10 5.13620e-09 ----------------------------------------------------------------------------------------------------- 21 H 1 6.400119284003923e-01 6.400119286671213e-01 2.66729e-10 3.90182e-09 2 1.818733063061090e-01 1.818733063702386e-01 6.41297e-11 1.53793e-10 3 -7.186622618062503e-02 -7.186622661249865e-02 4.31874e-10 7.57783e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -5.518677450240943e-01 -5.518677449389386e-01 8.51557e-11 1.82393e-09 2 3.313271918860761e-01 3.313271920708510e-01 1.84775e-10 1.43661e-09 3 -3.676502608464446e-02 -3.676502659498867e-02 5.10344e-10 2.04330e-09 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.152646739782233e+00 -2.152646740412969e+00 6.30736e-10 1.54124e-09 2 1.805981411508701e+00 1.805981411354874e+00 1.53827e-10 2.00613e-09 3 -4.870400097744399e-01 -4.870400099488927e-01 1.74453e-10 8.20664e-10 ----------------------------------------------------------------------------------------------------- 24 H 1 2.295252605700864e+00 2.295252604998998e+00 7.01866e-10 5.01219e-09 2 -2.162826772605014e+00 -2.162826773140840e+00 5.35826e-10 1.39711e-09 3 4.746013092029372e-01 4.746013098604371e-01 6.57500e-10 1.35994e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 5.584529173960526e-01 5.584529173921813e-01 3.87135e-12 4.24108e-10 2 -5.041733539929949e-01 -5.041733543783355e-01 3.85341e-10 4.82758e-09 3 -2.943345209720510e-01 -2.943345210939050e-01 1.21854e-10 2.28129e-09 ----------------------------------------------------------------------------------------------------- 26 H 1 -1.175390747725013e+00 -1.175390747558364e+00 1.66649e-10 1.78760e-09 2 2.981714318552970e-01 2.981714317304109e-01 1.24886e-10 2.17286e-09 3 -8.429254646049515e-01 -8.429254646205161e-01 1.55645e-11 1.86076e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.050359794067748e+00 -2.050359794190471e+00 1.22723e-10 1.20318e-07 * 2 2.839079397674871e+00 2.839079397174296e+00 5.00576e-10 8.92105e-08 * 3 8.506222733061439e-01 8.506222734351258e-01 1.28982e-10 7.22523e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 2.197540106778216e+00 2.197540105510565e+00 1.26765e-09 1.04951e-08 * 2 -1.732771579757521e+00 -1.732771579009028e+00 7.48493e-10 4.54279e-09 3 -1.175326333737509e-01 -1.175326334296125e-01 5.58615e-11 5.56461e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 2.957023875194403e-01 2.957023873258318e-01 1.93609e-10 8.54454e-10 2 -1.117256438971420e+00 -1.117256438815148e+00 1.56272e-10 3.21346e-09 3 4.745996759270671e-01 4.745996756834186e-01 2.43649e-10 1.72522e-09 ----------------------------------------------------------------------------------------------------- 30 H 1 3.813354298875777e-01 3.813354301448692e-01 2.57292e-10 3.52121e-09 2 5.256077312484920e-01 5.256077312831844e-01 3.46924e-11 2.35261e-09 3 1.360178520772381e+00 1.360178520957946e+00 1.85565e-10 3.89930e-09 ----------------------------------------------------------------------------------------------------- 31 H 1 -4.366305964520611e-01 -4.366305964689054e-01 1.68442e-11 2.82433e-09 2 5.564413251055680e-01 5.564413250155597e-01 9.00083e-11 2.93372e-09 3 -6.714273731635789e-01 -6.714273728747437e-01 2.88835e-10 1.30798e-09 ----------------------------------------------------------------------------------------------------- 32 H 1 6.250037391718983e-01 6.250037397375211e-01 5.65623e-10 4.41743e-09 2 -4.058702699834353e-01 -4.058702695704446e-01 4.12991e-10 1.81627e-09 3 1.203058201907623e-01 1.203058203895880e-01 1.98826e-10 2.37089e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 1.38812e-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 = Cu H | a0 = 2.9599871130667452 | (Configuration in file "config-CuH.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 1.268663375048957e+00 1.268663374613310e+00 4.35647e-10 3.71678e-09 2 1.048557695865132e+00 1.048557695349812e+00 5.15321e-10 1.29831e-10 3 1.693100603352270e+00 1.693100603305379e+00 4.68909e-11 5.32299e-09 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.255067433347565e-01 -1.255067434105059e-01 7.57494e-11 8.81515e-10 2 -2.610383203509474e+00 -2.610383202554956e+00 9.54518e-10 2.98403e-09 3 1.512734283509543e+00 1.512734283576812e+00 6.72689e-11 8.27603e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.082228493398511e+00 1.082228492640576e+00 7.57934e-10 2.40179e-09 2 -1.351658136200836e+00 -1.351658136610848e+00 4.10012e-10 1.34498e-09 3 -2.539224837763480e+00 -2.539224836074290e+00 1.68919e-09 4.99189e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.151766244840597e+00 -1.151766244931474e+00 9.08773e-11 3.25741e-09 2 1.981070058811386e+00 1.981070061516299e+00 2.70491e-09 4.70715e-09 3 -4.482624638529082e+00 -4.482624638157659e+00 3.71423e-10 5.09293e-09 ----------------------------------------------------------------------------------------------------- 5 Cu 1 7.736016442103471e-01 7.736016443780727e-01 1.67726e-10 5.49308e-10 2 1.172155270474466e+00 1.172155269761597e+00 7.12870e-10 1.86318e-09 3 1.659491461799181e+00 1.659491461816150e+00 1.69686e-11 1.49436e-08 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -2.539755650115058e+00 -2.539755645238229e+00 4.87683e-09 6.15178e-09 2 9.652025953097505e-01 9.652025927722812e-01 2.53747e-09 6.89677e-10 3 2.080294490676400e-01 2.080294490968608e-01 2.92209e-11 9.17678e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 -2.282913847088505e+00 -2.282913847085776e+00 2.72893e-12 2.24363e-09 2 6.428745411974647e-01 6.428745407144605e-01 4.83004e-10 3.31826e-09 3 -1.066907274974433e+00 -1.066907274962128e+00 1.23048e-11 5.54502e-09 ----------------------------------------------------------------------------------------------------- 8 H 1 1.288941480112211e+00 1.288941479888427e+00 2.23784e-10 1.87452e-09 2 7.099529779775353e-01 7.099529774179411e-01 5.59594e-10 4.06654e-09 3 -3.226400816699126e-01 -3.226400855735260e-01 3.90361e-09 6.75532e-08 * ----------------------------------------------------------------------------------------------------- 9 H 1 7.522069847135958e-01 7.522069842047905e-01 5.08805e-10 3.86574e-09 2 -7.969601813158061e-01 -7.969601815328172e-01 2.17011e-10 4.53329e-09 3 1.911132950710658e+00 1.911132950538572e+00 1.72086e-10 5.35416e-09 ----------------------------------------------------------------------------------------------------- 10 H 1 1.453415644353483e+00 1.453415645003591e+00 6.50108e-10 2.65776e-09 2 -6.050003729057502e-01 -6.050003738934571e-01 9.87707e-10 9.80318e-10 3 2.102332378699252e+00 2.102332378313059e+00 3.86193e-10 1.49641e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.140402928430615e-01 3.140402943023622e-01 1.45930e-09 3.34602e-09 2 8.523234715935469e-01 8.523234715828926e-01 1.06544e-11 2.54471e-10 3 -5.740413633984477e+00 -5.740413634698303e+00 7.13826e-10 6.05913e-09 ----------------------------------------------------------------------------------------------------- 12 H 1 1.493054774765580e+00 1.493054775380277e+00 6.14697e-10 1.15039e-09 2 -1.962892709056137e+00 -1.962892708898029e+00 1.58108e-10 4.26727e-09 3 1.484538450659661e+00 1.484538450621575e+00 3.80860e-11 5.30205e-09 ----------------------------------------------------------------------------------------------------- 13 H 1 1.205331887321487e+00 1.205331885639608e+00 1.68188e-09 3.52859e-09 2 -1.113555356736191e+00 -1.113555357955910e+00 1.21972e-09 2.02989e-08 * 3 6.160081177735046e-01 6.160081166737543e-01 1.09975e-09 6.43688e-09 ----------------------------------------------------------------------------------------------------- 14 H 1 -9.295471397042429e-01 -9.295471397505183e-01 4.62754e-11 7.25059e-09 2 9.749452025213194e-02 9.749452028873991e-02 3.66080e-11 2.00057e-09 3 9.201757564000862e-01 9.201757570075307e-01 6.07445e-10 3.92887e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -6.700662044395883e-01 -6.700662042884865e-01 1.51102e-10 9.48743e-09 2 3.228960896118549e+00 3.228960896507085e+00 3.88536e-10 4.13298e-09 3 6.749793762664581e-04 6.749797107363940e-04 3.34470e-10 4.72589e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.332555707310421e+00 2.332555707969622e+00 6.59201e-10 1.06306e-08 2 -9.805899621843513e-01 -9.805899620204129e-01 1.63938e-10 2.86411e-09 3 -1.752057147303293e+00 -1.752057147960391e+00 6.57097e-10 4.10886e-09 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.044273575164981e+00 -1.044273575500530e+00 3.35549e-10 2.23979e-09 2 -9.880447155856295e-01 -9.880447159708565e-01 3.85227e-10 2.57020e-09 3 2.230800899649561e+00 2.230800899711536e+00 6.19753e-11 4.23925e-09 ----------------------------------------------------------------------------------------------------- 18 Cu 1 3.751227969423180e-01 3.751227965842290e-01 3.58089e-10 9.52079e-09 2 -3.745731893385654e-01 -3.745731895891036e-01 2.50538e-10 5.24350e-09 3 8.727465144273693e-01 8.727465151698552e-01 7.42486e-10 4.91290e-09 ----------------------------------------------------------------------------------------------------- 19 H 1 2.205556157691129e+00 2.205556157366397e+00 3.24732e-10 4.38004e-09 2 1.762175239981153e+00 1.762175242403555e+00 2.42240e-09 2.02627e-09 3 -5.969945547428978e-01 -5.969945547848510e-01 4.19532e-11 2.11408e-09 ----------------------------------------------------------------------------------------------------- 20 H 1 6.448881148594803e-01 6.448881143716941e-01 4.87786e-10 3.80843e-10 2 8.089021183589840e-01 8.089021183346609e-01 2.43231e-11 7.76277e-09 3 -2.094139224871294e+00 -2.094139224950223e+00 7.89284e-11 1.52304e-09 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.911678948434166e+00 -2.911678949179237e+00 7.45071e-10 6.52418e-09 2 -2.952405487028852e+00 -2.952405487629030e+00 6.00178e-10 4.51862e-09 3 -3.052449617466977e+00 -3.052449617785606e+00 3.18630e-10 5.58559e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 3.619209970787474e-01 3.619209972483696e-01 1.69622e-10 1.13549e-08 2 1.942696151177398e+00 1.942696150048467e+00 1.12893e-09 7.49519e-09 3 2.614467005142892e+00 2.614467005106619e+00 3.62732e-11 9.81166e-09 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.763054852753041e+00 1.763054852890295e+00 1.37254e-10 6.78562e-09 2 -8.921017530965922e-01 -8.921017530646458e-01 3.19464e-11 9.02048e-10 3 1.741606454028166e+00 1.741606454172530e+00 1.44364e-10 1.71882e-09 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -7.174741068864227e-01 -7.174741089110777e-01 2.02465e-09 3.05233e-09 2 4.233127888189756e-01 4.233127922618930e-01 3.44292e-09 2.29334e-08 * 3 2.554477425941413e+00 2.554477425291217e+00 6.50196e-10 1.26794e-09 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.006956585322147e+00 -3.006956581789580e+00 3.53257e-09 3.39406e-09 2 -5.337383667733480e-01 -5.337383673748358e-01 6.01488e-10 6.79430e-09 3 2.777940059814274e+00 2.777940060988633e+00 1.17436e-09 1.19728e-08 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.362196717848219e-01 1.362196740718769e-01 2.28705e-09 1.37331e-08 2 2.106667145009174e+00 2.106667146261082e+00 1.25191e-09 7.23357e-09 3 4.044802947276922e+00 4.044802946615101e+00 6.61822e-10 1.74340e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.227049940592448e-01 -2.227049909650279e-01 3.09422e-09 1.30537e-08 2 1.137231857088030e+00 1.137231854515276e+00 2.57275e-09 5.62269e-09 3 1.841521236353308e-01 1.841521259132214e-01 2.27789e-09 3.86099e-09 ----------------------------------------------------------------------------------------------------- 28 H 1 8.775121090678406e-01 8.775121090604591e-01 7.38154e-12 4.78833e-10 2 -6.262777240710717e-01 -6.262777252047389e-01 1.13367e-09 2.50439e-09 3 -2.216970240038285e+00 -2.216970240644231e+00 6.05946e-10 1.29823e-09 ----------------------------------------------------------------------------------------------------- 29 H 1 -8.989565456676094e-01 -8.989565417648374e-01 3.90277e-09 1.16098e-08 2 6.339495425797472e-01 6.339495431640162e-01 5.84269e-10 6.89125e-09 3 -4.407966805274605e-01 -4.407966828008765e-01 2.27342e-09 4.21018e-09 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.712647152266599e+00 -2.712647152198552e+00 6.80473e-11 3.70780e-10 2 -5.205564277396989e-01 -5.205564280477821e-01 3.08083e-10 6.04630e-09 3 -5.271082955786250e-01 -5.271082955163578e-01 6.22672e-11 2.06268e-09 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.650343629708508e+00 -1.650343628889522e+00 8.18986e-10 1.43657e-09 2 -4.685918571452656e-01 -4.685918572508772e-01 1.05612e-10 2.76421e-09 3 -1.314179682911615e+00 -1.314179683043859e+00 1.32244e-10 3.30333e-08 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.536276382777386e+00 2.536276381399207e+00 1.37818e-09 1.03399e-09 2 -2.736197427925855e+00 -2.736197425950325e+00 1.97553e-09 1.27127e-09 3 -2.982705950902162e+00 -2.982705951461400e+00 5.59239e-10 3.76369e-09 ----------------------------------------------------------------------------------------------------- * 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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 4.95526e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.95526e-07 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 4.95526e-07 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.