Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-07-11 05:33:47) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 Supported species : Al Nb Ti random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 3.8693370819091797 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 2.476380406459427e-01 2.476380405364153e-01 1.09527e-10 1.09798e-10 2 -6.575307862055120e-02 -6.575307863135667e-02 1.08055e-11 1.44317e-10 3 -5.157159427011193e-01 -5.157159426974598e-01 3.65952e-12 3.77317e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.042949365762712e-01 -4.042949366048600e-01 2.85887e-11 1.14925e-10 2 5.793264857053730e-01 5.793264857413554e-01 3.59823e-11 1.37993e-10 3 8.463801238576814e-01 8.463801238932159e-01 3.55346e-11 2.03560e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 1.257834326743309e+00 1.257834326747652e+00 4.34275e-12 5.01861e-10 2 2.807282850445260e-01 2.807282850162499e-01 2.82762e-11 5.96798e-10 3 -3.946926755876808e-01 -3.946926756297027e-01 4.20219e-11 1.66007e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.711447869391840e-01 7.711447868958488e-01 4.33352e-11 1.33666e-10 2 7.913698024050303e-01 7.913698024194581e-01 1.44278e-11 7.86085e-10 3 7.532395212565423e-01 7.532395213027586e-01 4.62164e-11 2.61040e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -3.975433367866366e-01 -3.975433367723981e-01 1.42385e-11 1.03442e-10 2 5.463347078066216e-02 5.463347078079844e-02 1.36280e-13 2.22151e-10 3 2.048332788926377e-01 2.048332788546706e-01 3.79671e-11 1.93389e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -5.814319707791088e-01 -5.814319708020246e-01 2.29158e-11 4.10365e-10 2 5.655191998047803e-01 5.655191998769376e-01 7.21573e-11 1.61438e-09 * 3 4.331469009000156e-01 4.331469009496496e-01 4.96340e-11 3.78731e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 2.416059865771339e+00 2.416059865683818e+00 8.75215e-11 1.56682e-09 2 -3.506159892765571e+00 -3.506159892712577e+00 5.29936e-11 1.66826e-09 * 3 -3.830714975608210e+00 -3.830714975644971e+00 3.67617e-11 4.54183e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.877619364713249e+00 -1.877619364622322e+00 9.09275e-11 1.57202e-09 2 5.992636521335244e-01 5.992636520387560e-01 9.47684e-11 4.15673e-10 3 -9.326437174347422e-01 -9.326437174333690e-01 1.37312e-12 1.52760e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -2.726959739134238e+00 -2.726959739092640e+00 4.15983e-11 9.78639e-11 2 -3.104011018834963e+00 -3.104011018855406e+00 2.04432e-11 1.16849e-10 3 -1.463128241580324e+00 -1.463128241465607e+00 1.14717e-10 1.79072e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 7.971711411898708e-01 7.971711412086178e-01 1.87470e-11 5.43714e-10 2 3.501714886679489e+00 3.501714886791198e+00 1.11709e-10 2.49423e-09 * 3 -1.512628919304375e+00 -1.512628919327109e+00 2.27338e-11 3.25517e-12 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.006889216865088e+00 1.006889216753487e+00 1.11602e-10 1.78442e-10 2 -2.197324956462783e+00 -2.197324956379974e+00 8.28093e-11 1.96063e-10 3 7.094582487757444e-01 7.094582487134132e-01 6.23311e-11 1.07776e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 8.567394570784639e-02 8.567394567348363e-02 3.43628e-11 5.08527e-10 2 7.786227246421790e-01 7.786227246474567e-01 5.27778e-12 5.20268e-10 3 3.077426690498875e-01 3.077426690773764e-01 2.74890e-11 3.86439e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -2.106645655438262e+00 -2.106645655606624e+00 1.68362e-10 6.23037e-10 2 -3.892238815377600e+00 -3.892238815223526e+00 1.54074e-10 9.48365e-10 3 -3.909636971739531e+00 -3.909636971815937e+00 7.64060e-11 6.22800e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.091012441226827e+00 1.091012441133528e+00 9.32987e-11 2.78121e-10 2 2.401548429751984e+00 2.401548429841529e+00 8.95444e-11 1.97718e-09 * 3 -1.347206762464657e+00 -1.347206762439502e+00 2.51550e-11 2.00323e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 3.656227027745360e+00 3.656227027728386e+00 1.69744e-11 4.28689e-10 2 -4.287408945177280e+00 -4.287408945078426e+00 9.88534e-11 3.56096e-10 3 8.370432931461819e-01 8.370432930471531e-01 9.90288e-11 5.86077e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.018670826806508e-02 -3.018670831762899e-02 4.95639e-11 3.63142e-10 2 3.644855629538053e+00 3.644855629593777e+00 5.57243e-11 9.22049e-11 3 2.036998004420627e+00 2.036998004355043e+00 6.55844e-11 1.99545e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 6.928644754274943e-02 6.928644750226884e-02 4.04806e-11 6.10642e-11 2 5.121839715969277e-01 5.121839716411134e-01 4.41857e-11 1.10650e-10 3 1.991324896964072e-01 1.991324897239831e-01 2.75759e-11 2.12218e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 -2.058318351298948e-01 -2.058318351785577e-01 4.86630e-11 2.37444e-09 * 2 4.908275502546507e-01 4.908275501808777e-01 7.37730e-11 7.23920e-10 3 4.436524826349525e-01 4.436524826609697e-01 2.60172e-11 3.15482e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 3.710994713102898e-01 3.710994712985093e-01 1.17805e-11 8.41415e-11 2 5.940630530841718e-01 5.940630531809199e-01 9.67481e-11 1.23762e-10 3 -7.259327077350836e-01 -7.259327077625103e-01 2.74267e-11 1.62361e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.395620440946153e-01 7.395620441805828e-01 8.59675e-11 3.30906e-10 2 5.477741883314450e-01 5.477741883277075e-01 3.73745e-12 9.69285e-11 3 -6.134235262977077e-01 -6.134235263342327e-01 3.65250e-11 2.58517e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.678194156692799e+00 -2.678194156637353e+00 5.54459e-11 2.78872e-10 2 -1.502160153479499e-01 -1.502160153422206e-01 5.72936e-12 1.45664e-10 3 2.719073413355677e+00 2.719073413389150e+00 3.34732e-11 1.10613e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 9.789034743988676e-01 9.789034743564373e-01 4.24303e-11 8.34461e-11 2 2.770386657829045e+00 2.770386657819833e+00 9.21263e-12 1.06203e-10 3 2.295229249707456e+00 2.295229249680173e+00 2.72835e-11 1.76930e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -6.238368949235126e-01 -6.238368949025326e-01 2.09800e-11 1.77289e-10 2 5.483320822401454e-01 5.483320822262916e-01 1.38538e-11 5.09203e-10 3 -4.114630573243532e-01 -4.114630572926627e-01 3.16905e-11 2.98640e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 1.270608014554093e-01 1.270608014385665e-01 1.68428e-11 3.04988e-10 2 1.068302011784041e-01 1.068302012066701e-01 2.82660e-11 5.05363e-10 3 -8.493234746060079e-01 -8.493234746285959e-01 2.25880e-11 1.90553e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -1.785979606748675e+00 -1.785979606803335e+00 5.46605e-11 7.49552e-10 2 -1.413257829427488e+00 -1.413257829472872e+00 4.53837e-11 4.03591e-10 3 1.944100280772565e+00 1.944100280725973e+00 4.65918e-11 2.74303e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.174002216996336e+00 -1.174002216915682e+00 8.06537e-11 1.93999e-10 2 1.335868614456625e+00 1.335868614465711e+00 9.08584e-12 1.29830e-10 3 -1.374908303791694e+00 -1.374908303795971e+00 4.27725e-12 4.64103e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.854425913633972e+00 1.854425913695011e+00 6.10396e-11 2.82595e-10 2 -3.883645749809336e+00 -3.883645749806095e+00 3.24052e-12 7.64264e-11 3 1.731319173301637e-01 1.731319173282715e-01 1.89221e-12 7.21352e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.997868145970608e+00 -1.997868145929320e+00 4.12879e-11 2.68226e-10 2 1.906178914634504e+00 1.906178914549509e+00 8.49956e-11 1.15572e-09 3 -5.924784969307777e-01 -5.924784971263674e-01 1.95590e-10 2.35493e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -1.319829293033105e+00 -1.319829293096592e+00 6.34868e-11 4.79707e-10 2 -1.391844631898192e+00 -1.391844631918753e+00 2.05609e-11 6.38920e-10 3 4.306734473569980e-01 4.306734471840639e-01 1.72934e-10 1.73581e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 1.057037398469336e-01 1.057037398193869e-01 2.75467e-11 6.61789e-11 2 2.289036202482571e+00 2.289036202305392e+00 1.77179e-10 7.22756e-10 3 1.986232465458068e+00 1.986232465433380e+00 2.46880e-11 3.76263e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 9.898881855629860e-01 9.898881856040648e-01 4.10788e-11 2.00244e-10 2 -1.313031018683017e+00 -1.313031018661216e+00 2.18014e-11 1.05404e-09 3 9.123160120927681e-01 9.123160121097946e-01 1.70265e-11 4.05985e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 1.344642990510172e+00 1.344642990464515e+00 4.56561e-11 6.82875e-10 2 9.058279498306405e-01 9.058279498908346e-01 6.01941e-11 6.49943e-10 3 1.241513974401892e+00 1.241513974424101e+00 2.22089e-11 3.00107e-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 = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 1.64191e-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 = Nb | a0 = 4.149672317504884 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 1.663911520547642e+00 1.663911520681240e+00 1.33597e-10 1.64815e-09 2 1.427863797825705e+00 1.427863797851888e+00 2.61828e-11 1.72163e-08 3 1.764838743850270e+00 1.764838743686519e+00 1.63751e-10 1.04448e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -3.659499833885602e-02 -3.659499965055778e-02 1.31170e-09 4.34116e-09 2 -4.408993663422483e-01 -4.408993667004146e-01 3.58166e-10 9.57646e-10 3 4.346294004101142e-01 4.346294009824404e-01 5.72326e-10 4.32600e-09 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -5.379165795476879e-01 -5.379165782753919e-01 1.27230e-09 2.27754e-09 2 4.921289963678764e-01 4.921289976171670e-01 1.24929e-09 1.99535e-09 3 -5.029859647898387e-01 -5.029859667114969e-01 1.92166e-09 1.64166e-08 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.001212738519629e+00 1.001212739187520e+00 6.67890e-10 2.98511e-09 2 -2.822211779407865e-01 -2.822211653771953e-01 1.25636e-08 2.60795e-08 * 3 1.621864345828722e-02 1.621864083790124e-02 2.62039e-09 1.41613e-07 * ----------------------------------------------------------------------------------------------------- 5 Nb 1 2.562130422711687e-01 2.562130422779199e-01 6.75116e-12 9.42705e-09 2 1.595215580608890e+00 1.595215580530822e+00 7.80682e-11 9.06276e-10 3 1.999552637317865e+00 1.999552637346736e+00 2.88713e-11 2.41191e-09 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.821037863612702e+00 -1.821037863707118e+00 9.44160e-11 1.14527e-09 2 -1.323840164023432e-01 -1.323840171638846e-01 7.61541e-10 3.24865e-09 3 1.769565885130445e+00 1.769565885007800e+00 1.22646e-10 2.72507e-09 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -1.336251929030349e+00 -1.336251928698073e+00 3.32276e-10 7.04110e-10 2 1.667724797554458e+00 1.667724797195516e+00 3.58942e-10 2.66351e-09 3 -6.615887652609480e-01 -6.615887653184108e-01 5.74628e-11 1.75132e-09 ----------------------------------------------------------------------------------------------------- 8 Nb 1 8.346388031984417e-01 8.346388031569969e-01 4.14448e-11 2.33784e-09 2 -4.118278598645829e-01 -4.118278612838481e-01 1.41927e-09 1.89637e-09 3 -9.964698091112226e-01 -9.964698092931747e-01 1.81952e-10 9.25336e-09 ----------------------------------------------------------------------------------------------------- 9 Nb 1 1.041520828352679e+00 1.041520827838548e+00 5.14131e-10 6.34996e-09 2 5.295610501734943e-01 5.295610549998202e-01 4.82633e-09 1.15276e-08 3 3.929105501392998e-01 3.929105553687384e-01 5.22944e-09 2.23955e-08 * ----------------------------------------------------------------------------------------------------- 10 Nb 1 -7.850487080574811e-02 -7.850487090620975e-02 1.00462e-10 2.48608e-09 2 -1.720488071896729e+00 -1.720488072661117e+00 7.64388e-10 2.86739e-09 3 1.881791466579900e+00 1.881791466537254e+00 4.26457e-11 2.09082e-09 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -6.017725792332143e-01 -6.017725783118523e-01 9.21362e-10 5.84841e-09 2 8.145701336153491e-01 8.145701335362575e-01 7.90916e-11 6.86190e-09 3 -1.335046955704120e+00 -1.335046957420494e+00 1.71637e-09 6.25710e-09 ----------------------------------------------------------------------------------------------------- 12 Nb 1 9.484015603359657e-01 9.484015606498292e-01 3.13863e-10 3.47067e-09 2 -5.490691333166622e-01 -5.490691332782388e-01 3.84234e-11 3.64896e-10 3 -3.030529193285770e-01 -3.030529191174636e-01 2.11113e-10 5.75730e-09 ----------------------------------------------------------------------------------------------------- 13 Nb 1 7.750350941017681e-01 7.750350923205762e-01 1.78119e-09 3.86148e-09 2 2.971296050976094e-01 2.971296074571309e-01 2.35952e-09 4.20486e-09 3 1.688283567190184e+00 1.688283567158605e+00 3.15792e-11 8.62157e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -1.788161746948420e+00 -1.788161749985965e+00 3.03754e-09 5.82037e-09 2 -1.655428126349318e+00 -1.655428126051693e+00 2.97625e-10 6.11213e-09 3 2.073259367289317e+00 2.073259367198674e+00 9.06430e-11 2.59856e-09 ----------------------------------------------------------------------------------------------------- 15 Nb 1 -1.667246133580901e+00 -1.667246132909654e+00 6.71247e-10 1.84453e-09 2 2.148314128127478e-01 2.148314127021738e-01 1.10574e-10 5.54952e-09 3 -4.885815624996422e-01 -4.885815635141854e-01 1.01454e-09 1.00389e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 1.106451939986002e+00 1.106451938106433e+00 1.87957e-09 6.24347e-09 2 -1.284819310727329e+00 -1.284819314075184e+00 3.34785e-09 8.23785e-09 3 2.896178012171288e-01 2.896178006402347e-01 5.76894e-10 9.33705e-10 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.773881762111480e+00 1.773881762234758e+00 1.23278e-10 1.33138e-07 * 2 9.859835186654907e-01 9.859835173357826e-01 1.32971e-09 3.72823e-09 3 7.198560713611895e-01 7.198560720196586e-01 6.58469e-10 1.25235e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -9.373143893571203e-01 -9.373143875498638e-01 1.80726e-09 1.83395e-08 2 -1.582233268663949e+00 -1.582233267169002e+00 1.49495e-09 5.17987e-09 3 5.157796729760801e-01 5.157796742440951e-01 1.26802e-09 2.46024e-08 * ----------------------------------------------------------------------------------------------------- 19 Nb 1 -2.539957018084433e-01 -2.539957018950655e-01 8.66222e-11 2.87628e-09 2 1.662792267217126e+00 1.662792267510058e+00 2.92932e-10 5.66102e-09 3 -2.040519023046953e+00 -2.040519022687709e+00 3.59244e-10 2.94875e-09 ----------------------------------------------------------------------------------------------------- 20 Nb 1 1.237558229967232e+00 1.237558230141161e+00 1.73929e-10 9.27897e-10 2 -3.180864180866037e-01 -3.180864186916579e-01 6.05054e-10 1.85864e-09 3 -1.152206754057385e+00 -1.152206754884095e+00 8.26710e-10 1.26668e-09 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -9.536895377568722e-02 -9.536895348359666e-02 2.92091e-10 6.23344e-09 2 9.996002385448234e-01 9.996002383472078e-01 1.97616e-10 2.80484e-09 3 1.480442429464204e-01 1.480442430217267e-01 7.53063e-11 8.62910e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -5.638830638932568e-01 -5.638830627347694e-01 1.15849e-09 3.90761e-09 2 -3.048638338694410e-01 -3.048638334978691e-01 3.71572e-10 7.86809e-09 3 3.507804635039586e-01 3.507804637812081e-01 2.77250e-10 1.56582e-09 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -1.487337553533469e+00 -1.487337553546177e+00 1.27083e-11 1.08031e-09 2 1.758303392257145e+00 1.758303392020170e+00 2.36975e-10 1.10623e-07 * 3 -1.481613635947043e+00 -1.481613636276997e+00 3.29955e-10 2.63716e-09 ----------------------------------------------------------------------------------------------------- 24 Nb 1 4.428272195942511e-01 4.428272194087385e-01 1.85513e-10 9.04838e-08 * 2 -7.030329395735355e-01 -7.030329402069235e-01 6.33388e-10 8.17282e-09 3 -3.185346649736749e-01 -3.185346632508278e-01 1.72285e-09 5.63715e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 7.908837119252594e-01 7.908837111501962e-01 7.75063e-10 4.10029e-09 2 5.129285087344716e-01 5.129285077131548e-01 1.02132e-09 2.00005e-08 3 5.041760754099130e-01 5.041760737386504e-01 1.67126e-09 2.37942e-08 * ----------------------------------------------------------------------------------------------------- 26 Nb 1 2.165999074885191e-01 2.165999014838951e-01 6.00462e-09 7.78780e-09 2 -8.926314018012309e-01 -8.926313957250556e-01 6.07618e-09 1.92307e-08 3 5.735937549568414e-01 5.735937546754822e-01 2.81359e-10 1.04249e-09 ----------------------------------------------------------------------------------------------------- 27 Nb 1 -4.144290542837226e-01 -4.144290539652950e-01 3.18428e-10 1.38395e-08 2 7.311274021506398e-01 7.311274021870247e-01 3.63849e-11 1.20600e-09 3 -8.950591875225899e-01 -8.950591876068068e-01 8.42169e-11 3.94167e-09 ----------------------------------------------------------------------------------------------------- 28 Nb 1 1.435295390837788e+00 1.435295390833395e+00 4.39293e-12 8.87422e-10 2 -1.806673920404051e+00 -1.806673920612430e+00 2.08379e-10 4.74953e-09 3 -1.489253998683822e+00 -1.489253998600182e+00 8.36400e-11 1.41428e-09 ----------------------------------------------------------------------------------------------------- 29 Nb 1 2.009246326831171e+00 2.009246330923954e+00 4.09278e-09 1.85383e-08 2 1.939741681799378e+00 1.939741675842210e+00 5.95717e-09 2.70963e-09 3 9.718097662563399e-01 9.718097647601872e-01 1.49615e-09 3.23719e-09 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -2.251351350332623e+00 -2.251351350537441e+00 2.04817e-10 2.39300e-09 2 -1.553678670009482e+00 -1.553678670794122e+00 7.84640e-10 2.12535e-09 3 -7.450967788321502e-01 -7.450967790451639e-01 2.13014e-10 7.84600e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 -2.176447499716067e+00 -2.176447499551589e+00 1.64478e-10 1.52896e-09 2 1.978897666059809e-01 1.978897665161471e-01 8.98338e-11 2.06394e-09 3 -1.697313131098071e+00 -1.697313131520268e+00 4.22196e-10 8.77358e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 5.139361917292710e-01 5.139361918553499e-01 1.26079e-10 1.74678e-09 2 -2.189054634782894e+00 -2.189054634466508e+00 3.16386e-10 7.26438e-09 3 -1.987384959137517e+00 -1.987384959101264e+00 3.62526e-11 3.44291e-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 = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 3.58437e-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. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.147532272338871 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 1.138792728879199e+00 1.138792729003492e+00 1.24293e-10 4.31830e-10 2 1.150062049200939e+00 1.150062049308913e+00 1.07974e-10 6.17217e-10 3 1.223245806019539e+00 1.223245805482621e+00 5.36919e-10 3.52885e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -4.964672093907176e-01 -4.964672093272134e-01 6.35041e-11 1.03492e-09 2 -3.407134461472930e-01 -3.407134460956920e-01 5.16009e-11 1.97988e-09 3 4.920252612661298e-01 4.920252614017013e-01 1.35571e-10 1.16008e-09 ----------------------------------------------------------------------------------------------------- 3 Ti 1 5.720708230832910e-01 5.720708229774286e-01 1.05862e-10 3.01730e-09 2 2.527274718592222e-01 2.527274714495945e-01 4.09628e-10 2.46711e-09 3 -1.540935644404560e+00 -1.540935644574294e+00 1.69734e-10 2.69666e-09 ----------------------------------------------------------------------------------------------------- 4 Ti 1 6.317972827590889e-01 6.317972829168902e-01 1.57801e-10 4.69761e-10 2 5.703343637049059e-02 5.703343643735690e-02 6.68663e-11 2.36804e-08 * 3 -3.194898293897511e-01 -3.194898292937565e-01 9.59946e-11 8.98075e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 1.531709016378149e-01 1.531709009401206e-01 6.97694e-10 1.30191e-09 2 5.044561545603607e-01 5.044561528215762e-01 1.73878e-09 7.10117e-09 3 1.064341910858760e+00 1.064341910919767e+00 6.10072e-11 2.97706e-09 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -8.883393722575224e-01 -8.883393721778121e-01 7.97102e-11 3.53496e-10 2 2.286808886993091e-01 2.286808884768883e-01 2.22421e-10 1.36016e-08 * 3 6.841709450468210e-01 6.841709448310689e-01 2.15752e-10 1.50281e-09 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -5.414490330193459e-01 -5.414490329087748e-01 1.10571e-10 1.76627e-09 2 5.406419708821161e-01 5.406419709193104e-01 3.71944e-11 1.39755e-09 3 1.017936059672747e-01 1.017936061324008e-01 1.65126e-10 2.28611e-09 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -9.578691038709182e-02 -9.578691028504502e-02 1.02047e-10 1.60435e-09 2 7.056693846282593e-01 7.056693851225123e-01 4.94253e-10 4.25738e-09 3 -1.008606681060692e+00 -1.008606680857642e+00 2.03050e-10 2.12664e-08 * ----------------------------------------------------------------------------------------------------- 9 Ti 1 4.564545611382210e-01 4.564545608982105e-01 2.40011e-10 2.30397e-09 2 -1.331041221611405e-01 -1.331041218219121e-01 3.39228e-10 4.24041e-09 3 5.977342367808923e-01 5.977342368043980e-01 2.35056e-11 5.62445e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 2.999513171515247e-01 2.999513173260639e-01 1.74539e-10 3.62603e-10 2 -6.807035290781791e-01 -6.807035292210204e-01 1.42841e-10 2.96682e-09 3 6.485354459425838e-01 6.485354460974077e-01 1.54824e-10 2.32590e-09 ----------------------------------------------------------------------------------------------------- 11 Ti 1 2.486248259421082e-01 2.486248240283865e-01 1.91372e-09 5.61116e-09 2 3.415117459060457e-01 3.415117479184258e-01 2.01238e-09 5.42707e-09 3 9.182744624203674e-01 9.182744626838607e-01 2.63493e-10 1.78959e-09 ----------------------------------------------------------------------------------------------------- 12 Ti 1 4.033347374921071e-01 4.033347386386239e-01 1.14652e-09 1.11463e-09 2 -7.339970634148638e-01 -7.339970629028774e-01 5.11986e-10 1.77107e-09 3 -2.022037721507204e-01 -2.022037715579801e-01 5.92740e-10 1.72225e-08 * ----------------------------------------------------------------------------------------------------- 13 Ti 1 2.394748921720647e-01 2.394748924444996e-01 2.72435e-10 2.07978e-09 2 -5.257933532315611e-01 -5.257933534677464e-01 2.36185e-10 9.84084e-10 3 -1.115721874351892e-01 -1.115721869728743e-01 4.62315e-10 2.40216e-09 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -7.686059613030377e-01 -7.686059605403973e-01 7.62640e-10 1.54966e-08 * 2 -8.794096595745104e-01 -8.794096595372204e-01 3.72901e-11 2.04313e-09 3 8.774522842113275e-01 8.774522840163771e-01 1.94950e-10 5.39025e-09 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -1.389374160715397e-01 -1.389374158934122e-01 1.78128e-10 7.32719e-10 2 -2.915712828177408e-01 -2.915712829670813e-01 1.49340e-10 2.82614e-09 3 -3.101677073051759e-01 -3.101677083315837e-01 1.02641e-09 5.87802e-09 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -4.297243099264219e-01 -4.297243106945159e-01 7.68094e-10 7.75951e-09 2 2.935710656117433e-01 2.935710642788514e-01 1.33289e-09 7.79623e-10 3 5.800456716151481e-01 5.800456722284857e-01 6.13338e-10 6.98847e-09 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -2.216271162815612e-01 -2.216271162040439e-01 7.75174e-11 3.19175e-09 2 3.481291117604019e-01 3.481291117089795e-01 5.14224e-11 1.87656e-09 3 8.016231310659481e-01 8.016231312942268e-01 2.28279e-10 3.03744e-09 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -9.650266073777310e-01 -9.650266071230323e-01 2.54699e-10 1.18125e-09 2 1.412220494999872e+00 1.412220494425884e+00 5.73987e-10 5.52557e-09 3 -7.695611756864038e-01 -7.695611751459968e-01 5.40407e-10 5.47487e-09 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -7.110555157011311e-01 -7.110555156547045e-01 4.64266e-11 1.37106e-09 2 -6.059118921982332e-01 -6.059118928823831e-01 6.84150e-10 1.34449e-09 3 2.173007764035876e-02 2.173007752188669e-02 1.18472e-10 1.16196e-09 ----------------------------------------------------------------------------------------------------- 20 Ti 1 3.984282705022938e-01 3.984282700134447e-01 4.88849e-10 2.47464e-09 2 2.221985500720724e-02 2.221985529711216e-02 2.89905e-10 1.11931e-09 3 -7.957785890481009e-01 -7.957785887745206e-01 2.73580e-10 1.11034e-09 ----------------------------------------------------------------------------------------------------- 21 Ti 1 1.049434143171116e+00 1.049434143269075e+00 9.79590e-11 1.58029e-09 2 -9.066129776502602e-01 -9.066129778544115e-01 2.04151e-10 1.01295e-09 3 3.294317846137306e-01 3.294317845849447e-01 2.87859e-11 1.47955e-09 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -2.880380971642504e-01 -2.880380973166241e-01 1.52374e-10 2.10639e-09 2 -7.049156691460745e-01 -7.049156690142454e-01 1.31829e-10 2.93182e-10 3 -3.947261111885640e-01 -3.947261116012305e-01 4.12667e-10 2.29701e-09 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.068810114843250e+00 -1.068810114791429e+00 5.18205e-11 1.17910e-09 2 1.064485802401479e+00 1.064485802514697e+00 1.13217e-10 1.71387e-09 3 -9.915491998356804e-01 -9.915491999550232e-01 1.19343e-10 3.88048e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.339424475621172e+00 1.339424476216916e+00 5.95745e-10 8.15233e-09 2 -5.833162418292495e-01 -5.833162416290263e-01 2.00223e-10 3.58391e-10 3 7.272375012307395e-01 7.272375024830736e-01 1.25233e-09 3.85625e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -2.083596302476729e-01 -2.083596298394306e-01 4.08242e-10 1.76346e-09 2 -5.477918748975225e-01 -5.477918749750095e-01 7.74870e-11 1.00840e-08 3 -4.728824884346356e-01 -4.728824875567170e-01 8.77919e-10 1.85764e-09 ----------------------------------------------------------------------------------------------------- 26 Ti 1 2.138242999301279e-01 2.138243008997546e-01 9.69627e-10 5.28367e-08 * 2 -2.320643730074488e-01 -2.320643714462296e-01 1.56122e-09 2.23162e-09 3 -9.753983244834911e-02 -9.753983428551892e-02 1.83717e-09 1.05632e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -4.515379372323104e-01 -4.515379368178854e-01 4.14425e-10 8.25498e-10 2 9.270611471354492e-01 9.270611479576372e-01 8.22188e-10 3.70221e-09 3 3.480229059706003e-01 3.480229054909035e-01 4.79697e-10 6.95622e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 9.732409115079858e-01 9.732409115894420e-01 8.14563e-11 3.61567e-10 2 -5.933987278657714e-01 -5.933987277378903e-01 1.27881e-10 1.41719e-09 3 -7.568220750731555e-01 -7.568220753819143e-01 3.08759e-10 1.22055e-09 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -1.047470249732238e+00 -1.047470250318089e+00 5.85851e-10 2.41393e-09 2 4.316084332972748e-01 4.316084339232190e-01 6.25944e-10 2.11263e-08 * 3 -1.889314229003823e+00 -1.889314229633385e+00 6.29563e-10 2.60581e-09 ----------------------------------------------------------------------------------------------------- 30 Ti 1 -4.461729937230112e-01 -4.461729939280700e-01 2.05059e-10 3.28590e-09 2 -5.348285984784465e-01 -5.348285983822137e-01 9.62328e-11 1.78627e-09 3 -3.482122371257343e-01 -3.482122368329579e-01 2.92776e-10 2.23411e-09 ----------------------------------------------------------------------------------------------------- 31 Ti 1 6.747615423536986e-01 6.747615422393027e-01 1.14396e-10 7.49908e-09 2 4.869640646975825e-01 4.869640643577777e-01 3.39805e-10 8.02206e-09 3 7.372710536143626e-01 7.372710534768020e-01 1.37561e-10 7.82348e-09 ----------------------------------------------------------------------------------------------------- 32 Ti 1 -2.537723868297931e-02 -2.537723717040971e-02 1.51257e-09 9.86316e-09 2 -4.729102655194567e-01 -4.729102645448501e-01 9.74607e-10 4.23134e-10 3 -1.435743246740506e-01 -1.435743268172569e-01 2.14321e-09 2.63638e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 5.96034e-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 = Al Nb Ti | a0 = 3.875797835908042 | (Configuration in file "config-AlNbTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 2.320909398919621e-01 2.320909398328586e-01 5.91035e-11 1.60417e-09 2 1.450038197585576e+00 1.450038198043615e+00 4.58039e-10 3.04711e-08 * 3 -5.584990420102525e-01 -5.584990420451367e-01 3.48842e-11 1.47484e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -5.640090251413726e-01 -5.640090245201392e-01 6.21233e-10 4.63445e-09 2 1.243120053409251e+00 1.243120053489079e+00 7.98277e-11 3.83644e-09 3 -1.103117688740773e+00 -1.103117688566024e+00 1.74748e-10 2.67219e-09 ----------------------------------------------------------------------------------------------------- 3 Ti 1 4.099740223181950e+00 4.099740223739225e+00 5.57275e-10 2.06951e-09 2 -2.554200698768358e+00 -2.554200699331497e+00 5.63138e-10 1.65566e-08 3 2.763333957014881e+00 2.763333957075063e+00 6.01821e-11 1.04228e-09 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -1.534325473076642e+00 -1.534325472715224e+00 3.61418e-10 1.00658e-09 2 5.366682506620616e-01 5.366682509254808e-01 2.63419e-10 2.67512e-09 3 -2.934493324846805e+00 -2.934493325192062e+00 3.45257e-10 7.01836e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -9.637254076722480e-01 -9.637254085123217e-01 8.40074e-10 5.93821e-10 2 1.268703366805778e+00 1.268703366981443e+00 1.75665e-10 3.02304e-10 3 8.819951723826945e-01 8.819951722941730e-01 8.85215e-11 9.91621e-11 ----------------------------------------------------------------------------------------------------- 6 Al 1 -5.023705091635047e-01 -5.023705093368924e-01 1.73388e-10 1.71339e-09 2 8.304508077058798e-01 8.304508080116229e-01 3.05743e-10 1.93300e-09 3 -4.538638984129321e-01 -4.538638980723373e-01 3.40595e-10 8.29750e-09 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.718242371778853e+00 3.718242373017332e+00 1.23848e-09 4.00387e-09 2 -3.238521095428177e+00 -3.238521095394161e+00 3.40159e-11 6.93980e-10 3 -1.983752803572853e+00 -1.983752803621843e+00 4.89901e-11 1.23638e-09 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -2.336605054662886e+00 -2.336605054907995e+00 2.45109e-10 1.33834e-08 2 1.593655953525537e+00 1.593655952256183e+00 1.26935e-09 2.58136e-09 3 -2.117974594522760e-01 -2.117974592741383e-01 1.78138e-10 6.03076e-09 ----------------------------------------------------------------------------------------------------- 9 Al 1 -1.228916366785503e-01 -1.228916366982039e-01 1.96536e-11 4.77234e-10 2 -3.489780072819168e+00 -3.489780073299547e+00 4.80379e-10 5.20401e-09 3 -3.331011625808748e+00 -3.331011625940783e+00 1.32036e-10 5.81478e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 2.718229707739876e+00 2.718229708215064e+00 4.75188e-10 1.77595e-09 2 -1.219533964751162e+00 -1.219533964760633e+00 9.47153e-12 5.28575e-09 3 3.210896173288297e-01 3.210896172008745e-01 1.27955e-10 2.81793e-08 * ----------------------------------------------------------------------------------------------------- 11 Al 1 5.211090412667200e+00 5.211090413190767e+00 5.23567e-10 4.73772e-09 2 -1.317618878280596e+00 -1.317618877455130e+00 8.25466e-10 5.66410e-09 3 -2.393497170137620e+00 -2.393497170607346e+00 4.69726e-10 1.41923e-09 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -9.427001176726243e-01 -9.427001209477655e-01 3.27514e-09 5.11953e-09 2 3.608332358502948e+00 3.608332358653425e+00 1.50477e-10 8.11430e-10 3 3.833630068914121e+00 3.833630069696318e+00 7.82197e-10 1.47463e-09 ----------------------------------------------------------------------------------------------------- 13 Nb 1 -1.756285419661881e-01 -1.756285422561960e-01 2.90008e-10 5.40497e-09 2 1.156936016708589e+00 1.156936019156347e+00 2.44776e-09 2.08090e-09 3 1.211496208640831e+00 1.211496208932844e+00 2.92013e-10 8.05569e-09 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -2.413666702042128e+00 -2.413666702432756e+00 3.90628e-10 4.46309e-09 2 -1.801060951705733e+00 -1.801060952318323e+00 6.12590e-10 1.90932e-09 3 1.406857392496278e+00 1.406857392239320e+00 2.56958e-10 1.91888e-09 ----------------------------------------------------------------------------------------------------- 15 Al 1 7.021339757617242e-01 7.021339759935868e-01 2.31863e-10 5.56905e-09 2 -2.120555115403250e+00 -2.120555115394581e+00 8.66907e-12 1.98109e-09 3 -2.080571113827921e+00 -2.080571113403492e+00 4.24429e-10 2.16635e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -1.543543576174744e+00 -1.543543576250267e+00 7.55231e-11 2.69268e-09 2 -4.145063852781887e-01 -4.145063852686770e-01 9.51172e-12 5.24715e-09 3 -1.388656321424580e+00 -1.388656319142649e+00 2.28193e-09 9.15567e-09 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -1.677842632319346e+00 -1.677842632521819e+00 2.02473e-10 1.11308e-09 2 -1.017062981694871e+00 -1.017062983786953e+00 2.09208e-09 2.44239e-09 3 -6.972173218990364e-01 -6.972173231830976e-01 1.28406e-09 4.78514e-09 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.823979775996763e-01 2.823979792865406e-01 1.68686e-09 1.72320e-09 2 1.498977495340409e-02 1.498977499731811e-02 4.39140e-11 2.02042e-09 3 -2.038444181147234e+00 -2.038444181978275e+00 8.31041e-10 2.96633e-09 ----------------------------------------------------------------------------------------------------- 19 Nb 1 2.522263375187996e+00 2.522263375218532e+00 3.05356e-11 2.03183e-08 * 2 2.773831297008942e-01 2.773831282840196e-01 1.41687e-09 6.47128e-09 3 2.026601151360857e+00 2.026601151475399e+00 1.14543e-10 7.24709e-09 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -3.101792000166920e+00 -3.101792000061763e+00 1.05157e-10 2.88007e-09 2 2.027392278279622e-02 2.027392304481521e-02 2.62019e-10 2.66407e-09 3 1.112465423604900e+00 1.112465425517639e+00 1.91274e-09 1.97872e-09 ----------------------------------------------------------------------------------------------------- 21 Ti 1 -9.436581236626683e-01 -9.436581236404542e-01 2.22141e-11 1.54977e-09 2 -2.222458570670074e+00 -2.222458570079250e+00 5.90825e-10 3.46706e-09 3 -2.610119141976003e-01 -2.610119142834468e-01 8.58465e-11 3.50268e-09 ----------------------------------------------------------------------------------------------------- 22 Ti 1 1.069449059384048e+00 1.069449059731578e+00 3.47530e-10 4.78366e-09 2 3.004775505684429e+00 3.004775505829219e+00 1.44790e-10 4.02576e-09 3 -2.859110799157261e+00 -2.859110799403776e+00 2.46516e-10 1.72413e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.930353552147758e-01 -5.930353553249018e-01 1.10126e-10 1.77355e-09 2 -1.897492956059848e+00 -1.897492956072979e+00 1.31306e-11 1.91570e-09 3 2.123662815502120e+00 2.123662815532329e+00 3.02083e-11 1.85112e-09 ----------------------------------------------------------------------------------------------------- 24 Nb 1 -2.377181709267740e+00 -2.377181717899833e+00 8.63209e-09 2.71834e-08 * 2 -1.143307751159171e+00 -1.143307752640768e+00 1.48160e-09 2.97173e-08 * 3 1.058468231644881e+00 1.058468231070388e+00 5.74492e-10 2.78252e-09 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.525292962173213e+00 -1.525292962293868e+00 1.20655e-10 2.40420e-09 2 2.209106603608991e+00 2.209106603812416e+00 2.03426e-10 1.47376e-08 3 3.402161325969672e+00 3.402161325792414e+00 1.77258e-10 1.41285e-09 ----------------------------------------------------------------------------------------------------- 26 Al 1 1.736568556609493e-02 1.736568744078571e-02 1.87469e-09 1.72518e-08 * 2 7.175190754243921e-01 7.175190754082830e-01 1.61091e-11 1.29022e-09 3 3.372687804632207e-02 3.372687583762261e-02 2.20870e-09 3.09901e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 9.627712951707491e-01 9.627712963059384e-01 1.13519e-09 6.67197e-09 2 2.545577897447568e+00 2.545577896211470e+00 1.23610e-09 6.57013e-09 3 1.788411759108584e+00 1.788411758286602e+00 8.21982e-10 1.37112e-09 ----------------------------------------------------------------------------------------------------- 28 Al 1 8.217102656387856e-01 8.217102656574944e-01 1.87088e-11 3.05879e-09 2 -1.103129438438973e+00 -1.103129438273390e+00 1.65583e-10 2.15796e-09 3 -8.963983095705814e-01 -8.963983095885735e-01 1.79921e-11 1.14049e-09 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -5.607756119585782e+00 -5.607756118647683e+00 9.38099e-10 3.44483e-09 2 -1.927099360152692e-01 -1.927099387727627e-01 2.75749e-09 3.90370e-09 3 -1.818395059728414e+00 -1.818395060125319e+00 3.96905e-10 1.62466e-09 ----------------------------------------------------------------------------------------------------- 30 Ti 1 2.881824504419595e+00 2.881824502614256e+00 1.80534e-09 8.87139e-09 2 2.677287996089578e+00 2.677287992351281e+00 3.73830e-09 1.28984e-08 3 1.693415045793776e+00 1.693415045870425e+00 7.66494e-11 4.17052e-09 ----------------------------------------------------------------------------------------------------- 31 Ti 1 6.345538375104603e+00 6.345538374637700e+00 4.66903e-10 1.65207e-08 2 -9.044261262874236e-01 -9.044261268309475e-01 5.43524e-10 1.54581e-09 3 1.990152217359834e+00 1.990152217866787e+00 5.06953e-10 1.61511e-08 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -4.658823222451780e+00 -4.658823222320461e+00 1.31319e-10 1.63101e-09 2 1.481546012162595e+00 1.481546011838244e+00 3.24351e-10 3.59889e-09 3 -6.376292312336895e-01 -6.376292309315664e-01 3.02123e-10 2.53965e-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 = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 6.54878e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.54878e-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 6.54878e-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. === Verification check vc-forces-numerical-derivative end (2019-07-11 05:34:06) ===