!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr user01 user02 user03 user04 user05 user06 user07 user08 user09 user10 user11 user12 user13 user14 user15 user16 user17 user18 user19 user20 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 = Ac | a0 = 5.913619041442871 | (Configuration in file "config-Ac.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ac 1 -3.481409278707254e+00 -3.481409278704829e+00 2.42473e-12 7.18670e-12 2 -4.714882940709519e+00 -4.714882940710963e+00 1.44329e-12 8.58336e-12 3 -7.500189568037684e+00 -7.500189568038668e+00 9.84102e-13 4.10463e-11 ----------------------------------------------------------------------------------------------------- 2 Ac 1 -5.237838069164700e+00 -5.237838069164453e+00 2.46914e-13 4.73985e-11 2 1.299842722637258e+01 1.299842722635840e+01 1.41824e-11 1.80957e-11 3 -1.006342144317446e+00 -1.006342144318591e+00 1.14442e-12 2.72204e-12 ----------------------------------------------------------------------------------------------------- 3 Ac 1 8.143435015379794e+00 8.143435015383247e+00 3.45324e-12 3.79607e-11 2 -1.141479450982670e+01 -1.141479450982742e+01 7.15872e-13 4.72351e-11 3 1.685370916838079e-01 1.685370916837458e-01 6.20892e-14 1.76514e-11 ----------------------------------------------------------------------------------------------------- 4 Ac 1 -3.320815515667977e+00 -3.320815515669535e+00 1.55786e-12 3.33316e-11 2 7.061240204525179e+00 7.061240204525385e+00 2.06057e-13 2.74625e-12 3 3.006839655307844e+00 3.006839655303260e+00 4.58344e-12 1.66618e-11 ----------------------------------------------------------------------------------------------------- 5 Ac 1 5.058420151290963e+00 5.058420151291478e+00 5.15143e-13 2.34097e-11 2 -6.768935915176541e+00 -6.768935915176018e+00 5.23137e-13 1.15907e-11 3 1.188595891349150e+00 1.188595891350469e+00 1.31961e-12 1.01779e-11 ----------------------------------------------------------------------------------------------------- 6 Ac 1 1.235315796684699e+00 1.235315796687195e+00 2.49623e-12 1.06253e-10 2 7.000293227200827e+00 7.000293227199769e+00 1.05782e-12 2.05080e-11 3 -4.460800026811564e+00 -4.460800026810102e+00 1.46194e-12 3.67093e-11 ----------------------------------------------------------------------------------------------------- 7 Ac 1 8.017588082841939e+00 8.017588082844439e+00 2.49933e-12 2.65761e-11 2 -2.885202790282833e+01 -2.885202790282818e+01 1.49214e-13 4.05578e-11 3 -2.340631527574664e+01 -2.340631527573959e+01 7.04503e-12 4.68106e-11 ----------------------------------------------------------------------------------------------------- 8 Ac 1 -1.637146194032383e+01 -1.637146194031921e+01 4.62208e-12 5.50351e-11 2 -8.288128429767530e+00 -8.288128429766374e+00 1.15641e-12 5.81579e-11 3 -4.785717511518409e+00 -4.785717511516786e+00 1.62270e-12 8.79741e-12 ----------------------------------------------------------------------------------------------------- 9 Ac 1 6.665223344575735e-01 6.665223344606183e-01 3.04479e-12 2.12711e-11 2 -6.587347266575488e+00 -6.587347266577590e+00 2.10143e-12 5.54010e-11 3 -4.813630202980617e+00 -4.813630202979890e+00 7.27418e-13 2.44427e-12 ----------------------------------------------------------------------------------------------------- 10 Ac 1 -7.176803880942566e+00 -7.176803880941134e+00 1.43263e-12 8.71747e-12 2 4.916179249170255e+00 4.916179249168765e+00 1.48948e-12 1.33147e-11 3 -1.124929754074476e+01 -1.124929754074082e+01 3.93996e-12 2.68940e-12 ----------------------------------------------------------------------------------------------------- 11 Ac 1 4.356648054547322e+00 4.356648054550774e+00 3.45146e-12 1.32152e-11 2 -6.945200560916624e+00 -6.945200560911358e+00 5.26601e-12 1.85150e-11 3 -2.738596879326611e+00 -2.738596879327719e+00 1.10800e-12 5.21094e-12 ----------------------------------------------------------------------------------------------------- 12 Ac 1 -1.635026113107130e+00 -1.635026113106216e+00 9.14158e-13 1.75351e-11 2 8.946935725838991e+00 8.946935725839642e+00 6.51923e-13 6.26610e-11 3 3.976150369527802e+00 3.976150369527025e+00 7.76712e-13 2.73119e-11 ----------------------------------------------------------------------------------------------------- 13 Ac 1 -1.262826146793942e+01 -1.262826146794827e+01 8.85336e-12 6.18972e-11 2 -1.474586047906981e+01 -1.474586047908612e+01 1.63034e-11 2.24532e-11 3 -2.722096353386515e+01 -2.722096353384415e+01 2.10001e-11 1.87256e-10 * ----------------------------------------------------------------------------------------------------- 14 Ac 1 1.936931223735248e+00 1.936931223728609e+00 6.63891e-12 2.50147e-11 2 4.750857590074173e+00 4.750857590076675e+00 2.50111e-12 3.34884e-10 * 3 -1.608833493415159e+00 -1.608833493405776e+00 9.38338e-12 4.66593e-11 ----------------------------------------------------------------------------------------------------- 15 Ac 1 2.668265323966975e+01 2.668265323966945e+01 2.98428e-13 1.83675e-11 2 -9.407235424909604e+00 -9.407235424903204e+00 6.40021e-12 5.86375e-12 3 6.212781684664467e+00 6.212781684683717e+00 1.92504e-11 3.04389e-10 * ----------------------------------------------------------------------------------------------------- 16 Ac 1 6.235646998242504e+00 6.235646998234426e+00 8.07798e-12 1.48610e-11 2 1.924891168950205e+01 1.924891168950514e+01 3.08731e-12 3.06137e-11 3 1.082227223438082e+01 1.082227223437586e+01 4.96492e-12 9.91314e-11 ----------------------------------------------------------------------------------------------------- 17 Ac 1 -6.996733481515298e+00 -6.996733481513617e+00 1.68043e-12 3.43503e-11 2 -8.747004886271569e+00 -8.747004886272538e+00 9.69891e-13 5.04432e-11 3 -9.433891854639688e+00 -9.433891854636263e+00 3.42482e-12 8.31886e-11 ----------------------------------------------------------------------------------------------------- 18 Ac 1 7.991507775109405e+00 7.991507775110356e+00 9.50351e-13 5.14486e-11 2 1.364457272577042e+01 1.364457272575938e+01 1.10418e-11 7.93996e-11 3 1.092357437909740e+01 1.092357437911086e+01 1.34612e-11 2.61036e-11 ----------------------------------------------------------------------------------------------------- 19 Ac 1 3.517108577583548e+00 3.517108577594084e+00 1.05356e-11 1.93094e-11 2 -5.102096315371285e+00 -5.102096315360075e+00 1.12097e-11 4.30900e-11 3 2.463744171157204e+00 2.463744171156371e+00 8.32667e-13 4.51772e-12 ----------------------------------------------------------------------------------------------------- 20 Ac 1 -5.413837097121156e-01 -5.413837097065194e-01 5.59619e-12 1.99207e-11 2 1.087769744935012e+01 1.087769744934981e+01 3.07310e-13 2.34124e-12 3 4.934863407562293e+00 4.934863407566157e+00 3.86358e-12 1.89129e-11 ----------------------------------------------------------------------------------------------------- 21 Ac 1 -1.735839012882390e+01 -1.735839012882914e+01 5.24025e-12 1.44166e-10 2 -6.244952723459765e+00 -6.244952723454356e+00 5.40989e-12 1.04681e-11 3 -9.685753097444959e-01 -9.685753097450521e-01 5.56222e-13 3.28716e-11 ----------------------------------------------------------------------------------------------------- 22 Ac 1 7.650559734083701e+00 7.650559734101583e+00 1.78817e-11 4.70139e-11 2 2.935175755546765e+01 2.935175755550686e+01 3.92149e-11 1.11822e-10 3 2.000971944050472e+01 2.000971944050850e+01 3.77653e-12 4.79012e-11 ----------------------------------------------------------------------------------------------------- 23 Ac 1 4.535968374019657e+00 4.535968373995039e+00 2.46185e-11 3.55156e-11 2 -2.513261124062627e+00 -2.513261124068317e+00 5.68967e-12 1.13984e-11 3 7.510320100945663e+00 7.510320100946038e+00 3.74811e-13 1.66791e-11 ----------------------------------------------------------------------------------------------------- 24 Ac 1 1.437289339056646e+00 1.437289339056162e+00 4.84057e-13 1.37788e-11 2 9.430833443582545e+00 9.430833443576910e+00 5.63460e-12 4.50502e-11 3 4.675946998199519e-01 4.675946998201401e-01 1.88183e-13 2.22138e-11 ----------------------------------------------------------------------------------------------------- 25 Ac 1 -9.842836589046627e+00 -9.842836589044483e+00 2.14406e-12 4.14584e-11 2 -1.046904499558337e+01 -1.046904499557185e+01 1.15250e-11 6.67733e-11 3 5.613252525947132e+00 5.613252525949533e+00 2.40075e-12 2.64064e-11 ----------------------------------------------------------------------------------------------------- 26 Ac 1 -4.548619509288708e+00 -4.548619509254173e+00 3.45342e-11 4.31468e-11 2 1.088068013636912e+01 1.088068013635340e+01 1.57172e-11 9.61506e-11 3 -1.189588721301809e+01 -1.189588721302052e+01 2.42650e-12 1.87423e-11 ----------------------------------------------------------------------------------------------------- 27 Ac 1 1.250844995209862e+01 1.250844995210509e+01 6.46416e-12 1.95174e-10 * 2 -3.111180202605829e+01 -3.111180202605884e+01 5.54223e-13 2.47734e-10 * 3 5.651013175609581e+00 5.651013175608990e+00 5.90639e-13 9.31966e-12 ----------------------------------------------------------------------------------------------------- 28 Ac 1 -1.999157327881396e+01 -1.999157327882609e+01 1.21361e-11 2.31068e-11 2 1.942763295952791e+01 1.942763295954257e+01 1.46692e-11 5.21524e-10 * 3 4.255871831788763e+00 4.255871831792662e+00 3.89910e-12 3.63816e-11 ----------------------------------------------------------------------------------------------------- 29 Ac 1 -8.620958017197687e+00 -8.620958017200506e+00 2.81908e-12 1.94600e-11 2 -9.586349547491679e+00 -9.586349547492654e+00 9.75220e-13 2.34568e-11 3 5.746948512898668e+00 5.746948512899116e+00 4.47642e-13 6.93934e-12 ----------------------------------------------------------------------------------------------------- 30 Ac 1 2.147734996122520e+00 2.147734996115880e+00 6.63958e-12 1.14952e-11 2 9.990204036162359e+00 9.990204036161940e+00 4.19220e-13 1.56302e-11 3 7.533417605222860e+00 7.533417605216927e+00 5.93303e-12 1.41167e-11 ----------------------------------------------------------------------------------------------------- 31 Ac 1 8.716085765077594e+00 8.716085765076715e+00 8.79297e-13 1.49001e-11 2 -8.174278008690770e+00 -8.174278008687031e+00 3.73923e-12 5.02620e-11 3 4.426282685400027e+00 4.426282685408296e+00 8.26894e-12 1.84387e-10 * ----------------------------------------------------------------------------------------------------- 32 Ac 1 6.914245570249681e+00 6.914245570250846e+00 1.16529e-12 7.19247e-12 2 1.114697983785533e+01 1.114697983785115e+01 4.17977e-12 1.12793e-10 3 6.177261091298151e+00 6.177261091288368e+00 9.78329e-12 7.68274e-12 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.03368e-11 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 = Ag | a0 = 3.988265037536621 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 1.144031976080793e+00 1.144031976081832e+00 1.03895e-12 5.39901e-12 2 1.120191820253182e+00 1.120191820253093e+00 8.90399e-14 2.03615e-12 3 2.600549596675156e+00 2.600549596675601e+00 4.44977e-13 9.61897e-12 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.501769440002019e+01 -4.501769439997879e+01 4.14033e-11 8.51017e-11 2 4.307549892063572e+01 4.307549892063563e+01 8.52651e-14 7.55520e-11 3 -1.072262052412250e+01 -1.072262052412599e+01 3.49054e-12 5.04965e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -4.723886930272253e+01 -4.723886930271976e+01 2.77822e-12 1.20586e-10 2 -2.966090109284380e+00 -2.966090109284180e+00 1.99840e-13 8.90754e-12 3 3.886216704242256e+01 3.886216704241255e+01 1.00044e-11 1.68257e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -2.560373404237726e+01 -2.560373404238591e+01 8.65441e-12 3.14806e-11 2 3.954383999337341e+01 3.954383999336378e+01 9.63496e-12 6.21299e-11 3 -9.738131953121176e+01 -9.738131953127004e+01 5.82787e-11 1.71241e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 7.673791144515363e+01 7.673791144514300e+01 1.06297e-11 2.18776e-10 2 -4.277551597886349e+01 -4.277551597884795e+01 1.55396e-11 7.93818e-11 3 -4.224521023866501e+01 -4.224521023868213e+01 1.71170e-11 2.52882e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.702240408069047e+01 1.702240408065848e+01 3.19957e-11 6.95835e-11 2 -4.092418966189946e-01 -4.092418966195511e-01 5.56444e-13 4.67848e-12 3 -1.463795221665512e+01 -1.463795221665699e+01 1.87228e-12 2.49342e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 2.517231264707668e+01 2.517231264706524e+01 1.14362e-11 6.98606e-11 2 -3.038935068431479e+00 -3.038935068438057e+00 6.57829e-12 1.27640e-11 3 -1.241489060852507e+01 -1.241489060851986e+01 5.21183e-12 4.78515e-11 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.367328723637516e+01 -1.367328723638336e+01 8.19433e-12 9.47740e-11 2 -5.801247894171566e+01 -5.801247894166188e+01 5.37739e-11 2.57458e-10 3 7.845660741733018e+01 7.845660741729817e+01 3.20028e-11 3.75820e-10 * ----------------------------------------------------------------------------------------------------- 9 Ag 1 -2.913278920428093e+01 -2.913278920423647e+01 4.44516e-11 8.56772e-11 2 -5.131679134039346e+01 -5.131679134038691e+01 6.55120e-12 2.53095e-10 3 -5.006474358821554e+01 -5.006474358820974e+01 5.79803e-12 1.51772e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 1.843575999631490e+02 1.843575999631573e+02 8.32756e-12 5.96856e-12 2 3.279435775626179e+01 3.279435775627692e+01 1.51275e-11 4.09344e-11 3 -1.783102394672317e+02 -1.783102394672797e+02 4.80043e-11 1.76215e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 4.847264648902291e+01 4.847264648896140e+01 6.15117e-11 6.33236e-11 2 1.048508064079835e+01 1.048508064079821e+01 1.36779e-13 1.19300e-11 3 -4.778143486052457e+00 -4.778143486059133e+00 6.67644e-12 1.30296e-11 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.670315392991613e+02 -1.670315392991103e+02 5.10170e-11 4.13479e-10 * 2 2.069278492672314e+01 2.069278492672850e+01 5.36104e-12 2.06796e-10 3 2.162477805581273e+02 2.162477805581305e+02 3.21165e-12 4.94822e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -7.818244319663391e+00 -7.818244319675674e+00 1.22835e-11 4.31477e-11 2 6.326941678396789e+01 6.326941678395720e+01 1.06937e-11 4.99170e-10 * 3 -5.973397273697242e+01 -5.973397273697459e+01 2.17426e-12 1.03512e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -1.195211270442055e+00 -1.195211270440744e+00 1.31073e-12 7.24443e-12 2 2.120602970505605e+00 2.120602970510647e+00 5.04263e-12 4.10205e-12 3 -2.828323562383519e+00 -2.828323562383294e+00 2.25153e-13 1.02558e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 8.000903504471596e+00 8.000903504461048e+00 1.05480e-11 6.83009e-12 2 2.921328835558085e+00 2.921328835557328e+00 7.56728e-13 1.42482e-11 3 7.544723096092748e+00 7.544723096093599e+00 8.50875e-13 2.28946e-11 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.705112863420122e+01 1.705112863420377e+01 2.55440e-12 6.41762e-11 2 -3.279145275134958e+00 -3.279145275134014e+00 9.43690e-13 6.11422e-12 3 -1.675332974672027e+01 -1.675332974672362e+01 3.34666e-12 1.89821e-11 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.014408727166772e+01 -1.014408727166992e+01 2.19202e-12 2.90861e-11 2 -1.033744793306930e+02 -1.033744793307089e+02 1.58167e-11 1.26292e-10 3 6.606463985926652e+01 6.606463985927458e+01 8.05755e-12 1.41071e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 6.708134259010322e+01 6.708134259016271e+01 5.94866e-11 1.03782e-10 2 -1.159788346925928e+01 -1.159788346926020e+01 9.14824e-13 7.44436e-11 3 -1.620545588442225e+01 -1.620545588441952e+01 2.73204e-12 9.87690e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -3.250058189522273e-01 -3.250058189527150e-01 4.87665e-13 3.44225e-13 2 2.120636359490153e+00 2.120636359488641e+00 1.51212e-12 5.41256e-12 3 -2.605603896789059e+00 -2.605603896783705e+00 5.35483e-12 5.45519e-12 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.886880306834430e+01 -1.886880306834674e+01 2.44071e-12 1.50735e-10 2 3.603037400156021e+00 3.603037400152549e+00 3.47189e-12 1.08415e-11 3 2.373407669556945e+01 2.373407669554924e+01 2.02007e-11 2.02895e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.181140002754532e+01 -1.181140002754734e+01 2.01617e-12 3.51079e-11 2 3.771900533746963e+00 3.771900533748934e+00 1.97176e-12 8.89511e-12 3 2.856580255453244e+01 2.856580255451341e+01 1.90248e-11 8.91731e-12 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.908297227274243e+01 2.908297227273607e+01 6.35936e-12 2.82903e-11 2 -4.725643499189319e+01 -4.725643499190414e+01 1.09566e-11 2.03357e-11 3 -4.799112064091553e+01 -4.799112064093968e+01 2.41513e-11 7.17606e-10 * ----------------------------------------------------------------------------------------------------- 23 Ag 1 -1.816815030991984e+00 -1.816815030990147e+00 1.83698e-12 1.04470e-11 2 -6.446686272037980e-01 -6.446686272026559e-01 1.14209e-12 6.19316e-12 3 -7.429293450632075e-01 -7.429293450632443e-01 3.67484e-14 5.00799e-12 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -1.839658938695668e+01 -1.839658938697363e+01 1.69535e-11 8.94218e-12 2 -3.452331368373907e+01 -3.452331368373517e+01 3.90088e-12 4.82814e-11 3 3.726951048554399e+01 3.726951048551580e+01 2.81872e-11 3.44478e-10 * ----------------------------------------------------------------------------------------------------- 25 Ag 1 -3.713532619509469e+01 -3.713532619507755e+01 1.71454e-11 8.60680e-11 2 4.841968925180553e+01 4.841968925181825e+01 1.27187e-11 4.67324e-11 3 3.656235573133936e+01 3.656235573135050e+01 1.11413e-11 2.45208e-11 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -2.052164137181580e+01 -2.052164137181216e+01 3.63798e-12 2.42402e-11 2 -2.154643484498016e+00 -2.154643484496569e+00 1.44773e-12 2.92122e-12 3 1.643075098359341e+01 1.643075098358273e+01 1.06724e-11 5.20401e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 -1.628814896167854e+01 -1.628814896167943e+01 8.91731e-13 6.51674e-11 2 1.780331552772311e+01 1.780331552771123e+01 1.18767e-11 1.95719e-11 3 2.332876120604448e+01 2.332876120604284e+01 1.64135e-12 6.54943e-11 ----------------------------------------------------------------------------------------------------- 28 Ag 1 3.202165691127890e+00 3.202165691129031e+00 1.14131e-12 4.21485e-12 2 -2.957896963680652e+00 -2.957896963680355e+00 2.97540e-13 2.46199e-11 3 -3.042352099142873e+00 -3.042352099141118e+00 1.75504e-12 1.02567e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.022218522468113e+01 -2.022218522469070e+01 9.57456e-12 6.80487e-11 2 3.850034293117673e+01 3.850034293116533e+01 1.13971e-11 8.29362e-09 * 3 -5.271518212505772e+01 -5.271518212497416e+01 8.35598e-11 8.84199e-11 ----------------------------------------------------------------------------------------------------- 30 Ag 1 3.837150849229905e+00 3.837150849228297e+00 1.60849e-12 1.35367e-11 2 1.373021272202210e+01 1.373021272204063e+01 1.85310e-11 9.18838e-11 3 -1.956351917625913e+01 -1.956351917627662e+01 1.74865e-11 2.91465e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.634075585747261e+01 1.634075585747050e+01 2.10676e-12 1.08546e-10 2 2.264107516007294e+01 2.264107516006930e+01 3.64508e-12 4.40927e-11 3 5.392423077011686e+01 5.392423077009013e+01 2.67235e-11 1.44375e-10 ----------------------------------------------------------------------------------------------------- 32 Ag 1 -5.261954567751140e+00 -5.261954567752891e+00 1.75149e-12 4.44231e-11 2 -2.305793372861256e+00 -2.305793372859788e+00 1.46771e-12 4.02656e-12 3 3.144952877750775e+00 3.144952877741926e+00 8.84937e-12 1.88174e-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 = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 2.81383e-12 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 = Al | a0 = 3.3281259536743164 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -4.277595793602338e+00 -4.277595793598579e+00 3.75966e-12 2.53637e-11 2 -9.357761475201441e+00 -9.357761475204596e+00 3.15481e-12 3.61879e-11 3 -1.393671896519231e+01 -1.393671896518720e+01 5.11413e-12 3.54312e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.016996414470364e+02 -2.016996414470681e+02 3.16334e-11 2.51703e-10 2 -1.014305985641574e+02 -1.014305985642182e+02 6.07940e-11 7.35568e-10 3 -1.843281494276228e+02 -1.843281494275373e+02 8.55209e-11 6.24595e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 -1.166348947741172e+02 -1.166348947739323e+02 1.84869e-10 2.04324e-10 2 -1.336233454608158e+02 -1.336233454607630e+02 5.27791e-11 2.84984e-10 3 6.562155309781613e+01 6.562155309783037e+01 1.42393e-11 2.44810e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.256331903858803e+00 -2.256331903854594e+00 4.20863e-12 4.93028e-11 2 4.635650519688173e+01 4.635650519689998e+01 1.82467e-11 3.61027e-11 3 -3.808846784428250e+01 -3.808846784426870e+01 1.37987e-11 3.20917e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.147262386720833e+01 2.147262386720336e+01 4.96669e-12 7.83764e-11 2 -1.019726851975004e+02 -1.019726851973596e+02 1.40830e-10 5.55104e-10 3 -1.306576922844704e+02 -1.306576922845890e+02 1.18661e-10 3.49729e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.376405814680159e+01 1.376405814680627e+01 4.68248e-12 9.15534e-11 2 4.045767033995623e+00 4.045767034005046e+00 9.42357e-12 7.34559e-11 3 -1.698609201041615e+00 -1.698609201043349e+00 1.73417e-12 6.33271e-12 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.394559424639214e+01 3.394559424635796e+01 3.41842e-11 7.60849e-11 2 -1.036957911029301e+01 -1.036957911030005e+01 7.03970e-12 2.03340e-11 3 3.116870277469191e+01 3.116870277467361e+01 1.83036e-11 7.89164e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.769385612439228e+02 1.769385612437447e+02 1.78062e-10 4.06061e-10 2 1.751960191210129e+02 1.751960191210077e+02 5.22959e-12 1.58610e-09 * 3 2.226212861392836e+02 2.226212861392554e+02 2.81659e-11 6.66489e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.882432649389181e+02 -4.882432649386134e+02 3.04738e-10 3.62206e-10 2 6.181568660009570e+00 6.181568659996418e+00 1.31521e-11 2.85434e-11 3 -5.262537140311880e+02 -5.262537140314240e+02 2.36014e-10 2.29068e-09 * ----------------------------------------------------------------------------------------------------- 10 Al 1 3.594917685474397e+01 3.594917685474241e+01 1.55609e-12 3.33671e-11 2 4.210740596100268e+01 4.210740596099735e+01 5.32907e-12 1.43032e-11 3 -3.381347645952500e+01 -3.381347645946107e+01 6.39275e-11 2.05858e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.786531816399505e+02 4.786531816399520e+02 1.47793e-12 3.10229e-09 * 2 -3.319408530498417e+01 -3.319408530499037e+01 6.19593e-12 8.82778e-11 3 5.232061793692986e+02 5.232061793693649e+02 6.62794e-11 2.54863e-09 * ----------------------------------------------------------------------------------------------------- 12 Al 1 -3.186215981373486e+01 -3.186215981373379e+01 1.06226e-12 1.28360e-11 2 4.439843343196159e+01 4.439843343193988e+01 2.17071e-11 4.32294e-11 3 4.369107460659517e+01 4.369107460659476e+01 4.12115e-13 1.44276e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 9.261177220072682e+01 9.261177220073203e+01 5.21538e-12 6.42174e-10 2 1.225793066178278e+02 1.225793066177219e+02 1.05885e-10 3.53737e-10 3 -2.479705057597811e+01 -2.479705057598061e+01 2.50111e-12 8.11866e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.077370273524829e+01 8.077370273520161e+01 4.66827e-11 4.28173e-11 2 -4.018914344721628e+00 -4.018914344727863e+00 6.23501e-12 1.40918e-11 3 -1.130639653444832e+02 -1.130639653445233e+02 4.01172e-11 2.06725e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 2.764552511114610e+01 2.764552511115391e+01 7.80531e-12 1.69813e-10 2 7.267759049682212e+01 7.267759049677572e+01 4.63984e-11 8.23235e-11 3 -5.922357800109616e+01 -5.922357800109439e+01 1.77636e-12 2.60840e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 -1.465041386853966e+02 -1.465041386854444e+02 4.77769e-11 1.48361e-09 * 2 1.155838968981890e+02 1.155838968982019e+02 1.29319e-11 7.92397e-11 3 -9.425183318054661e+01 -9.425183318044668e+01 9.99307e-11 2.68756e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.350038942669761e+00 3.350038942678071e+00 8.31024e-12 6.07314e-11 2 -6.229572323947090e+01 -6.229572323948874e+01 1.78488e-11 1.80322e-10 3 3.292647063673400e+01 3.292647063674249e+01 8.49099e-12 1.06418e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.814532627415537e+01 6.814532627415971e+01 4.34852e-12 3.98566e-09 * 2 -6.657459018040160e+01 -6.657459018037555e+01 2.60485e-11 1.81046e-11 3 -6.948305400105053e+01 -6.948305400100196e+01 4.85727e-11 2.91578e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 -1.443431774309425e+01 -1.443431774310196e+01 7.70228e-12 2.56790e-11 2 2.851274223399500e+00 2.851274223393333e+00 6.16707e-12 9.27924e-12 3 7.484500464583332e+00 7.484500464581743e+00 1.58895e-12 2.56390e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 -4.211015860058968e+01 -4.211015860059895e+01 9.26548e-12 5.84492e-11 2 7.689666715309591e+00 7.689666715304984e+00 4.60698e-12 2.09948e-11 3 4.851974069944895e+01 4.851974069945022e+01 1.27898e-12 2.07990e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.123473206133783e+02 -1.123473206133650e+02 1.33298e-11 2.53749e-10 2 -3.393548490294046e+02 -3.393548490293468e+02 5.77529e-11 1.40233e-10 3 -3.951915910265383e+02 -3.951915910264552e+02 8.31051e-11 1.76726e-09 * ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.198224881034503e+00 -5.198224881038620e+00 4.11671e-12 3.32605e-11 2 -9.420550703822511e+01 -9.420550703814475e+01 8.03624e-11 1.84698e-10 3 7.483194263820518e+01 7.483194263821684e+01 1.16671e-11 2.29392e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.835382519836971e+01 2.835382519833604e+01 3.36691e-11 6.82476e-11 2 -2.890279115359706e+01 -2.890279115359897e+01 1.90070e-12 3.73142e-11 3 1.196450276055286e+00 1.196450276054815e+00 4.70513e-13 2.99447e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.967388924297900e+01 7.967388924299185e+01 1.28466e-11 5.89608e-11 2 3.697024415288931e+02 3.697024415293463e+02 4.53269e-10 5.14592e-09 * 3 3.666963797981572e+02 3.666963797980750e+02 8.22524e-11 2.16062e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -5.263131787055901e+01 -5.263131787055838e+01 6.25278e-13 1.95548e-10 2 1.987238664026096e+01 1.987238664026007e+01 8.84626e-13 5.17097e-11 3 2.274410654505868e+01 2.274410654504258e+01 1.61045e-11 6.66844e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.494190162072557e+02 -1.494190162074212e+02 1.65500e-10 5.01700e-10 2 1.654500046577005e+02 1.654500046575978e+02 1.02744e-10 2.47496e-10 3 -3.247967499613791e+02 -3.247967499614611e+02 8.20251e-11 3.32363e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -3.276849429180102e+01 -3.276849429181443e+01 1.34150e-11 1.06155e-11 2 -1.463283480824888e+02 -1.463283480824933e+02 4.46221e-12 3.69363e-09 * 3 1.488195969087774e+02 1.488195969087276e+02 4.97664e-11 9.72875e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.198088180556255e+01 -9.198088180562391e+01 6.13625e-11 8.75346e-10 2 9.570416614526886e+00 9.570416614527367e+00 4.81393e-13 1.58451e-11 3 6.461326283660239e+01 6.461326283664435e+01 4.19647e-11 1.80819e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 2.197953894745085e+01 2.197953894743445e+01 1.64064e-11 1.79607e-10 2 -1.584651370743067e+02 -1.584651370742184e+02 8.82778e-11 1.14682e-10 3 7.502496270056965e+01 7.502496270051502e+01 5.46265e-11 3.48322e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.548926806776279e+01 8.548926806780005e+01 3.72609e-11 1.33661e-08 * 2 2.147897130299037e+01 2.147897130299705e+01 6.67910e-12 1.69287e-11 3 1.177744040917621e+02 1.177744040918386e+02 7.64970e-11 2.10640e-09 * ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.986348708843457e-01 -1.986348708712792e-01 1.30665e-11 1.67162e-11 2 1.104204713523385e+01 1.104204713522829e+01 5.55289e-12 6.14726e-11 3 -8.383778481799487e+00 -8.383778481795360e+00 4.12648e-12 2.03073e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.438203115212955e+02 2.438203115213750e+02 7.94955e-11 1.46329e-09 * 2 5.331021301955118e+01 5.331021301958295e+01 3.17755e-11 1.62260e-10 3 1.710278152025545e+02 1.710278152025290e+02 2.54943e-11 1.42137e-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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 6.57817e-11 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 = Am | a0 = 4.950949668884277 | (Configuration in file "config-Am.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Am 1 -9.510704346999069e-01 -9.510704346998766e-01 3.03091e-14 9.27569e-12 2 -1.651343633836102e+00 -1.651343633836162e+00 6.01741e-14 5.67235e-12 3 -6.354088820945442e-01 -6.354088820951397e-01 5.95524e-13 9.96603e-12 ----------------------------------------------------------------------------------------------------- 2 Am 1 1.075231374926202e+00 1.075231374926495e+00 2.93543e-13 1.43086e-12 2 2.860112432138441e+00 2.860112432135995e+00 2.44560e-12 1.29421e-11 3 -1.522072538389829e+00 -1.522072538395368e+00 5.53890e-12 6.58162e-12 ----------------------------------------------------------------------------------------------------- 3 Am 1 -2.049315589135781e+00 -2.049315589135071e+00 7.10543e-13 5.01332e-12 2 -2.497654189085259e+00 -2.497654189085038e+00 2.21156e-13 8.72946e-12 3 -2.049341890937225e+00 -2.049341890937305e+00 7.99361e-14 3.43774e-11 ----------------------------------------------------------------------------------------------------- 4 Am 1 -1.993193071112266e+00 -1.993193071111366e+00 9.00391e-13 2.46581e-12 2 6.322204084175369e-01 6.322204084175175e-01 1.94289e-14 2.45437e-12 3 1.068215649612290e+00 1.068215649613334e+00 1.04450e-12 8.87956e-12 ----------------------------------------------------------------------------------------------------- 5 Am 1 2.412322256435811e+00 2.412322256436728e+00 9.17488e-13 9.92362e-12 2 -1.663248918487239e+00 -1.663248918487776e+00 5.36904e-13 5.61862e-12 3 -4.549475130756170e-01 -4.549475130758996e-01 2.82607e-13 4.08296e-12 ----------------------------------------------------------------------------------------------------- 6 Am 1 -4.123251856422006e-01 -4.123251856414242e-01 7.76379e-13 1.25944e-11 2 3.721257654404688e-01 3.721257654396852e-01 7.83651e-13 2.88497e-12 3 5.403571098837495e-01 5.403571098832120e-01 5.37570e-13 8.13172e-12 ----------------------------------------------------------------------------------------------------- 7 Am 1 -4.472302928378317e-02 -4.472302928454341e-02 7.60239e-13 3.82463e-12 2 -3.644359832269687e-02 -3.644359832298954e-02 2.92669e-13 1.08928e-11 3 -5.777702178329213e-01 -5.777702178316231e-01 1.29818e-12 5.30531e-12 ----------------------------------------------------------------------------------------------------- 8 Am 1 -4.050387246654120e-01 -4.050387246674688e-01 2.05685e-12 3.91570e-12 2 -2.717964362377434e+00 -2.717964362374893e+00 2.54019e-12 1.87139e-12 3 -1.915611674999418e+00 -1.915611674997360e+00 2.05747e-12 7.31992e-12 ----------------------------------------------------------------------------------------------------- 9 Am 1 -2.962943379604823e+00 -2.962943379593220e+00 1.16032e-11 1.66631e-11 2 3.977840924409717e-01 3.977840924401823e-01 7.89369e-13 2.88164e-12 3 -2.067812398035806e+00 -2.067812398034435e+00 1.37090e-12 1.18572e-11 ----------------------------------------------------------------------------------------------------- 10 Am 1 5.664902683249287e-01 5.664902683253308e-01 4.02123e-13 2.85076e-11 2 5.788840938302651e-01 5.788840938301721e-01 9.29257e-14 9.74443e-13 3 1.829459288470358e-01 1.829459288467334e-01 3.02453e-13 1.86159e-12 ----------------------------------------------------------------------------------------------------- 11 Am 1 2.391790248790539e+00 2.391790248791362e+00 8.23341e-13 5.15499e-12 2 2.437772001491982e+00 2.437772001494575e+00 2.59259e-12 4.06741e-12 3 1.776798519500165e+00 1.776798519498534e+00 1.63114e-12 1.30136e-11 ----------------------------------------------------------------------------------------------------- 12 Am 1 -3.216763504394127e-02 -3.216763504690404e-02 2.96278e-12 6.46499e-11 * 2 6.995298446197581e-02 6.995298446240017e-02 4.24355e-13 6.66910e-12 3 8.046211470565592e-01 8.046211470568558e-01 2.96652e-13 2.18459e-12 ----------------------------------------------------------------------------------------------------- 13 Am 1 -2.489144413663584e+00 -2.489144413664894e+00 1.30962e-12 2.36735e-11 2 -1.251753132917671e+00 -1.251753132916159e+00 1.51212e-12 1.25955e-11 3 -2.313009226266747e+00 -2.313009226266022e+00 7.25198e-13 2.08971e-11 ----------------------------------------------------------------------------------------------------- 14 Am 1 4.418508266816848e-01 4.418508266821729e-01 4.88110e-13 8.37408e-12 2 2.022402139397301e+00 2.022402139395834e+00 1.46771e-12 1.70641e-11 3 -1.332635972142778e+00 -1.332635972143354e+00 5.76206e-13 9.31100e-12 ----------------------------------------------------------------------------------------------------- 15 Am 1 3.080951601445431e+00 3.080951601444020e+00 1.41176e-12 6.27232e-12 2 -1.739203813603284e+00 -1.739203813601062e+00 2.22222e-12 8.58535e-12 3 3.796228460537206e+00 3.796228460535598e+00 1.60849e-12 1.36604e-10 * ----------------------------------------------------------------------------------------------------- 16 Am 1 -1.298109588210690e+00 -1.298109588210630e+00 5.99520e-14 5.06297e-11 * 2 4.886064808963672e-01 4.886064808955733e-01 7.93865e-13 1.29701e-11 3 2.198753737002609e-01 2.198753737005330e-01 2.72088e-13 5.02892e-12 ----------------------------------------------------------------------------------------------------- 17 Am 1 -1.173165848537804e+00 -1.173165848539396e+00 1.59206e-12 6.43352e-12 2 -7.221660458111741e-01 -7.221660458103701e-01 8.03912e-13 8.89144e-12 3 -9.168799791001125e-01 -9.168799790997860e-01 3.26517e-13 8.59912e-12 ----------------------------------------------------------------------------------------------------- 18 Am 1 -1.877833072028988e-01 -1.877833072027562e-01 1.42664e-13 1.25368e-11 2 2.527203876297577e+00 2.527203876297709e+00 1.31450e-13 2.48002e-11 3 2.980405333091571e+00 2.980405333091230e+00 3.40616e-13 4.50706e-12 ----------------------------------------------------------------------------------------------------- 19 Am 1 3.247362298997788e-01 3.247362299003633e-01 5.84532e-13 7.22467e-12 2 3.252059729838555e-01 3.252059729852694e-01 1.41398e-12 1.00063e-11 3 1.239764078285129e+00 1.239764078287554e+00 2.42473e-12 1.08251e-11 ----------------------------------------------------------------------------------------------------- 20 Am 1 4.976737585353196e-01 4.976737585352740e-01 4.56857e-14 1.99596e-12 2 -1.351312054022584e+00 -1.351312054023425e+00 8.40661e-13 1.18321e-11 3 1.070311821730756e+00 1.070311821728213e+00 2.54330e-12 6.81877e-12 ----------------------------------------------------------------------------------------------------- 21 Am 1 3.009173096694122e+00 3.009173096690552e+00 3.57003e-12 4.48752e-12 2 -1.264621307880553e+00 -1.264621307880588e+00 3.53051e-14 2.28688e-11 3 1.769208028266702e+00 1.769208028264509e+00 2.19336e-12 8.79874e-12 ----------------------------------------------------------------------------------------------------- 22 Am 1 1.327854295330630e+00 1.327854295332314e+00 1.68421e-12 7.02083e-12 2 2.221470808081382e+00 2.221470808081122e+00 2.59792e-13 3.92886e-12 3 -1.901044544068390e+00 -1.901044544066069e+00 2.32125e-12 7.71738e-12 ----------------------------------------------------------------------------------------------------- 23 Am 1 5.403762441499830e-01 5.403762441517936e-01 1.81066e-12 1.46694e-12 2 -2.736573050568532e+00 -2.736573050568557e+00 2.53131e-14 3.66240e-12 3 1.824995419415302e+00 1.824995419418335e+00 3.03313e-12 3.40759e-11 ----------------------------------------------------------------------------------------------------- 24 Am 1 -9.553798783342393e-01 -9.553798783344543e-01 2.14939e-13 1.59650e-12 2 -3.056778947713301e-01 -3.056778947717794e-01 4.49307e-13 1.58001e-11 3 2.222149692514519e+00 2.222149692516565e+00 2.04636e-12 1.58931e-11 ----------------------------------------------------------------------------------------------------- 25 Am 1 -1.021338384112363e+00 -1.021338384117065e+00 4.70202e-12 1.52571e-11 2 -3.145586455765912e-01 -3.145586455767662e-01 1.74916e-13 1.10367e-12 3 -2.386947108913998e+00 -2.386947108913346e+00 6.51479e-13 2.06191e-11 ----------------------------------------------------------------------------------------------------- 26 Am 1 4.409334284955593e+00 4.409334284956008e+00 4.14779e-13 2.36025e-11 2 1.151750945505403e+00 1.151750945505342e+00 6.08402e-14 6.71702e-10 * 3 -4.644092472417578e+00 -4.644092472422338e+00 4.76064e-12 1.17675e-11 ----------------------------------------------------------------------------------------------------- 27 Am 1 -3.324904505263504e+00 -3.324904505260821e+00 2.68363e-12 3.66907e-12 2 -3.992514192364578e+00 -3.992514192365767e+00 1.18883e-12 3.90732e-11 3 1.644850650487267e+00 1.644850650486049e+00 1.21725e-12 2.59376e-10 * ----------------------------------------------------------------------------------------------------- 28 Am 1 -2.993479703535440e+00 -2.993479703536969e+00 1.52900e-12 5.51825e-12 2 5.185886145351943e-01 5.185886145359830e-01 7.88702e-13 1.09913e-11 3 3.522851999152363e+00 3.522851999148588e+00 3.77520e-12 1.47642e-11 ----------------------------------------------------------------------------------------------------- 29 Am 1 -1.638322688430339e+00 -1.638322688432724e+00 2.38476e-12 6.51745e-12 2 3.488178576169773e+00 3.488178576168990e+00 7.82929e-13 2.54743e-11 3 -3.068892533809029e+00 -3.068892533809257e+00 2.27374e-13 2.15885e-11 ----------------------------------------------------------------------------------------------------- 30 Am 1 4.370815633481767e-01 4.370815633478293e-01 3.47389e-13 1.09535e-12 2 1.560066761451762e+00 1.560066761451490e+00 2.71783e-13 6.35447e-12 3 -2.571381575716642e+00 -2.571381575715728e+00 9.14380e-13 1.91120e-10 * ----------------------------------------------------------------------------------------------------- 31 Am 1 3.442022337192359e+00 3.442022337193237e+00 8.77520e-13 3.16325e-12 2 -3.672896165643158e+00 -3.672896165644255e+00 1.09646e-12 6.43263e-12 3 2.702487820246342e+00 2.702487820245472e+00 8.70859e-13 2.32734e-11 ----------------------------------------------------------------------------------------------------- 32 Am 1 -2.448302023158178e-02 -2.448302023148706e-02 9.47124e-14 3.69999e-12 2 4.265605051727929e+00 4.265605051726817e+00 1.11200e-12 1.48628e-11 3 9.917814954734139e-01 9.917814954731042e-01 3.09641e-13 1.50694e-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 = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 1.69988e-11 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 = Ar | a0 = 2.915562629699707 | (Configuration in file "config-Ar.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ar 1 1.154522305542280e-02 1.154522305542160e-02 1.19869e-15 5.19777e-13 2 7.223596404348442e-03 7.223596404405724e-03 5.72814e-14 4.92705e-14 3 -9.172565122447145e-03 -9.172565122456787e-03 9.64159e-15 2.70223e-13 ----------------------------------------------------------------------------------------------------- 2 Ar 1 -1.051214578034920e-01 -1.051214578035923e-01 1.00295e-13 4.99725e-13 2 1.697064822367138e+00 1.697064822367479e+00 3.41061e-13 1.07756e-11 3 -2.114385523482537e+00 -2.114385523483522e+00 9.84990e-13 2.88738e-11 * ----------------------------------------------------------------------------------------------------- 3 Ar 1 -1.464862277184240e+00 -1.464862277183482e+00 7.57616e-13 4.93139e-12 2 -1.619311419220742e+00 -1.619311419218725e+00 2.01728e-12 4.25815e-12 3 2.208585993616903e+00 2.208585993615893e+00 1.00941e-12 1.37002e-12 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -9.668333284753187e-02 -9.668333284750205e-02 2.98234e-14 4.66266e-13 2 5.044787130389312e-02 5.044787130398291e-02 8.97893e-14 1.19276e-12 3 2.621943055657088e-02 2.621943055656252e-02 8.36137e-15 1.68154e-12 ----------------------------------------------------------------------------------------------------- 5 Ar 1 5.751410045553494e-01 5.751410045554582e-01 1.08802e-13 1.30100e-11 2 -3.646944846717005e-01 -3.646944846717139e-01 1.33782e-14 1.94084e-12 3 -9.636922050859358e-01 -9.636922050863758e-01 4.39981e-13 5.60996e-13 ----------------------------------------------------------------------------------------------------- 6 Ar 1 3.343099035778267e-02 3.343099035773746e-02 4.52069e-14 3.27585e-13 2 1.230710996702690e-01 1.230710996702552e-01 1.37945e-14 2.20463e-13 3 -1.376622068841925e-02 -1.376622068841575e-02 3.50067e-15 1.78774e-13 ----------------------------------------------------------------------------------------------------- 7 Ar 1 5.542228140791530e-01 5.542228140789572e-01 1.95732e-13 1.17493e-11 2 -3.812088062449819e-02 -3.812088062451369e-02 1.55015e-14 8.41570e-13 3 3.918094906931205e-01 3.918094906932537e-01 1.33116e-13 7.91589e-14 ----------------------------------------------------------------------------------------------------- 8 Ar 1 2.602281064923898e+00 2.602281064922927e+00 9.70779e-13 8.36131e-12 2 -2.544403410671564e+00 -2.544403410670594e+00 9.69891e-13 2.94431e-12 3 1.547213316825384e-01 1.547213316826153e-01 7.69107e-14 5.13783e-13 ----------------------------------------------------------------------------------------------------- 9 Ar 1 -4.776752901333544e-02 -4.776752901323100e-02 1.04444e-13 6.20615e-13 2 -5.578218004576541e-02 -5.578218004576729e-02 1.87350e-15 1.41853e-12 3 -4.541933662921963e-02 -4.541933662927750e-02 5.78773e-14 6.08333e-14 ----------------------------------------------------------------------------------------------------- 10 Ar 1 -1.561217839212218e+00 -1.561217839212624e+00 4.06120e-13 3.35953e-13 2 3.427930577223097e-01 3.427930577223519e-01 4.21885e-14 1.18172e-12 3 -1.115457919308154e+00 -1.115457919307143e+00 1.01141e-12 3.10352e-12 ----------------------------------------------------------------------------------------------------- 11 Ar 1 -4.356217410998492e+00 -4.356217410998204e+00 2.87770e-13 2.37534e-11 * 2 1.692090159053300e+00 1.692090159052480e+00 8.19567e-13 5.41833e-12 3 -1.691979431705747e+00 -1.691979431705511e+00 2.35811e-13 3.93505e-11 * ----------------------------------------------------------------------------------------------------- 12 Ar 1 1.838494192886562e-02 1.838494192885515e-02 1.04743e-14 3.19050e-13 2 4.861904417639891e-02 4.861904417641656e-02 1.76456e-14 1.04729e-13 3 -7.009848926368839e-02 -7.009848926372791e-02 3.95239e-14 3.47541e-13 ----------------------------------------------------------------------------------------------------- 13 Ar 1 3.309589914279910e-01 3.309589914281581e-01 1.67144e-13 2.01578e-12 2 -1.721148425593031e+00 -1.721148425593162e+00 1.31228e-13 1.46692e-11 * 3 -7.316722966176419e-01 -7.316722966175023e-01 1.39555e-13 8.95162e-12 ----------------------------------------------------------------------------------------------------- 14 Ar 1 6.516731527750839e-01 6.516731527752906e-01 2.06724e-13 1.07470e-12 2 6.901452149866220e-01 6.901452149868105e-01 1.88516e-13 2.11486e-12 3 -1.898467694760475e-01 -1.898467694761141e-01 6.66411e-14 2.95514e-13 ----------------------------------------------------------------------------------------------------- 15 Ar 1 3.591212396160503e-01 3.591212396158339e-01 2.16382e-13 1.17945e-12 2 7.607119244668199e-01 7.607119244673837e-01 5.63771e-13 4.23805e-12 3 -6.988082599448563e-01 -6.988082599453118e-01 4.55525e-13 3.21398e-12 ----------------------------------------------------------------------------------------------------- 16 Ar 1 7.921963021797317e-01 7.921963021792238e-01 5.07927e-13 3.21432e-12 2 1.220841419556732e+00 1.220841419557577e+00 8.44880e-13 7.56661e-12 3 1.579113398552118e+00 1.579113398552030e+00 8.74856e-14 1.25544e-12 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.520620301249506e-02 -1.520620301259265e-02 9.75903e-14 1.20201e-13 2 -9.469498111335036e-03 -9.469498111324739e-03 1.02973e-14 7.40505e-13 3 -3.435871679698037e-02 -3.435871679701041e-02 3.00454e-14 4.15619e-13 ----------------------------------------------------------------------------------------------------- 18 Ar 1 1.202992123616430e-01 1.202992123619610e-01 3.18010e-13 3.67595e-13 2 -3.336218641534304e-01 -3.336218641533668e-01 6.36158e-14 2.53347e-12 3 1.365289927125829e-01 1.365289927126550e-01 7.21367e-14 5.87447e-13 ----------------------------------------------------------------------------------------------------- 19 Ar 1 -2.083468779871387e-02 -2.083468779872314e-02 9.27383e-15 3.82753e-13 2 -6.793234272896477e-02 -6.793234272891442e-02 5.03486e-14 4.51926e-12 3 -4.570360599516598e-03 -4.570360599522894e-03 6.29618e-15 3.28399e-13 ----------------------------------------------------------------------------------------------------- 20 Ar 1 -1.991079802592364e-01 -1.991079802591540e-01 8.23508e-14 7.20174e-13 2 -1.834674333222728e-01 -1.834674333222158e-01 5.69822e-14 1.00420e-12 3 2.295399099177700e-02 2.295399099175465e-02 2.23467e-14 2.40027e-13 ----------------------------------------------------------------------------------------------------- 21 Ar 1 -7.039488342510311e-02 -7.039488342508950e-02 1.36141e-14 2.67245e-13 2 -1.116815727463329e-01 -1.116815727461995e-01 1.33366e-13 2.09804e-13 3 5.016752961539934e-02 5.016752961532180e-02 7.75491e-14 3.19328e-14 ----------------------------------------------------------------------------------------------------- 22 Ar 1 2.949508157082886e-02 2.949508157083155e-02 2.68882e-15 3.04520e-13 2 -6.742037119306842e-01 -6.742037119304812e-01 2.02949e-13 6.93667e-13 3 6.933479982924470e-01 6.933479982922905e-01 1.56430e-13 5.64127e-12 ----------------------------------------------------------------------------------------------------- 23 Ar 1 1.784440559774889e-03 1.784440559765563e-03 9.32609e-15 7.81384e-13 2 4.839409052011279e-03 4.839409051998255e-03 1.30243e-14 2.50188e-13 3 -2.164974617238259e-02 -2.164974617236676e-02 1.58241e-14 3.81445e-13 ----------------------------------------------------------------------------------------------------- 24 Ar 1 1.213323884499623e-01 1.213323884500021e-01 3.97876e-14 8.67376e-13 2 8.383763254271775e-02 8.383763254273496e-02 1.72085e-14 1.15852e-13 3 -1.844885851199971e-02 -1.844885851198162e-02 1.80966e-14 3.05794e-13 ----------------------------------------------------------------------------------------------------- 25 Ar 1 -1.632575043264300e+00 -1.632575043263440e+00 8.60867e-13 1.36300e-11 2 -2.855423148699107e-01 -2.855423148698889e-01 2.18159e-14 1.49691e-12 3 -1.615123312059821e+00 -1.615123312058965e+00 8.55760e-13 7.92122e-12 ----------------------------------------------------------------------------------------------------- 26 Ar 1 5.212200345012907e+00 5.212200345000165e+00 1.27427e-11 2.06661e-11 * 2 3.422802946167513e-01 3.422802946173230e-01 5.71654e-13 3.25978e-12 3 -4.405462694717531e+00 -4.405462694719120e+00 1.58895e-12 9.04876e-11 * ----------------------------------------------------------------------------------------------------- 27 Ar 1 1.423264149113167e+00 1.423264149113283e+00 1.15685e-13 6.19726e-13 2 -3.806956034737406e-01 -3.806956034734293e-01 3.11251e-13 7.33691e-13 3 1.710669287433761e+00 1.710669287433850e+00 8.90399e-14 7.20268e-12 ----------------------------------------------------------------------------------------------------- 28 Ar 1 -4.891335764061692e+00 -4.891335764062563e+00 8.71303e-13 7.51221e-12 2 6.636155582501968e-01 6.636155582504302e-01 2.33369e-13 7.09655e-13 3 4.339701704974842e+00 4.339701704972080e+00 2.76223e-12 3.20730e-11 * ----------------------------------------------------------------------------------------------------- 29 Ar 1 1.681022569891066e+00 1.681022569890065e+00 1.00120e-12 3.72657e-12 2 5.923144873571482e-01 5.923144873573137e-01 1.65534e-13 5.32352e-13 3 2.337924873528274e+00 2.337924873529172e+00 8.97948e-13 1.87006e-12 ----------------------------------------------------------------------------------------------------- 30 Ar 1 -2.144714940169173e-02 -2.144714940174680e-02 5.50705e-14 6.57523e-13 2 1.366959447792740e-02 1.366959447791550e-02 1.18950e-14 5.81665e-13 3 -2.841647748999895e-02 -2.841647749000666e-02 7.71605e-15 2.43472e-13 ----------------------------------------------------------------------------------------------------- 31 Ar 1 9.664077249637625e-01 9.664077249634090e-01 3.53495e-13 6.65579e-13 2 -9.981692884058930e-01 -9.981692884065512e-01 6.58140e-13 1.65978e-12 3 1.329599076088515e-02 1.329599076089071e-02 5.55805e-15 5.77004e-13 ----------------------------------------------------------------------------------------------------- 32 Ar 1 -1.001990078539900e+00 -1.001990078539292e+00 6.07958e-13 7.73204e-12 2 1.054679244565281e+00 1.054679244564168e+00 1.11222e-12 4.03899e-13 3 1.072891702617102e-01 1.072891702617400e-01 2.97123e-14 2.42473e-13 ----------------------------------------------------------------------------------------------------- * 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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 7.92977e-12 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 = As | a0 = 3.2731246948242188 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 -7.431024084601329e+00 -7.431024084588289e+00 1.30402e-11 5.33280e-11 2 5.958939016399588e+00 5.958939016397503e+00 2.08544e-12 9.23901e-11 3 -1.688990504061830e+01 -1.688990504061495e+01 3.35376e-12 1.18341e-11 ----------------------------------------------------------------------------------------------------- 2 As 1 -1.227789168846737e+02 -1.227789168846793e+02 5.54223e-12 1.12379e-10 2 -1.074366479451589e+02 -1.074366479451466e+02 1.22924e-11 3.49118e-10 3 -1.311856448532825e+02 -1.311856448533533e+02 7.07416e-11 3.81618e-10 ----------------------------------------------------------------------------------------------------- 3 As 1 6.996219529103257e+01 6.996219529102258e+01 9.99023e-12 1.86304e-11 2 -2.638552755834194e+01 -2.638552755834758e+01 5.64171e-12 1.08315e-10 3 -2.402049129750335e+01 -2.402049129752428e+01 2.09361e-11 5.44691e-10 ----------------------------------------------------------------------------------------------------- 4 As 1 -4.218118816698880e+01 -4.218118816699175e+01 2.94875e-12 2.38614e-10 2 -3.445451594574603e+01 -3.445451594574484e+01 1.18661e-12 1.73664e-10 3 2.926303399601679e+01 2.926303399601647e+01 3.19744e-13 6.31566e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 9.573085912361273e+00 9.573085912356484e+00 4.78906e-12 2.52083e-11 2 -3.570934228977662e+00 -3.570934228972725e+00 4.93650e-12 4.34062e-11 3 -4.528832128688867e+00 -4.528832128685116e+00 3.75078e-12 5.69331e-11 ----------------------------------------------------------------------------------------------------- 6 As 1 -2.038362956335115e+01 -2.038362956335981e+01 8.66152e-12 1.14085e-10 2 -4.385691634332091e+01 -4.385691634327746e+01 4.34497e-11 1.24292e-09 * 3 -1.146889183620975e+02 -1.146889183622126e+02 1.15122e-10 1.59929e-10 ----------------------------------------------------------------------------------------------------- 7 As 1 -2.563046983580085e+00 -2.563046983578507e+00 1.57874e-12 6.14691e-11 2 -3.904777122727098e+01 -3.904777122728117e+01 1.01892e-11 2.27715e-10 3 3.751651177990817e+01 3.751651177990992e+01 1.74794e-12 1.83242e-10 ----------------------------------------------------------------------------------------------------- 8 As 1 2.116283566484141e+02 2.116283566483092e+02 1.04905e-10 1.74595e-10 2 -8.487049043015480e+01 -8.487049043020330e+01 4.85016e-11 3.10365e-10 3 6.133267202494114e+01 6.133267202493469e+01 6.45173e-12 1.87150e-10 ----------------------------------------------------------------------------------------------------- 9 As 1 -2.759783265345446e+01 -2.759783265347238e+01 1.79199e-11 5.25446e-11 2 -2.180119744495210e+01 -2.180119744493616e+01 1.59375e-11 4.93969e-11 3 -1.136194060962809e+02 -1.136194060962909e+02 1.00187e-11 2.13547e-10 ----------------------------------------------------------------------------------------------------- 10 As 1 -9.012165440778641e+01 -9.012165440782414e+01 3.77298e-11 1.08869e-10 2 1.031502640495714e+02 1.031502640495697e+02 1.64846e-12 5.95122e-10 3 -2.162111171292938e+00 -2.162111171304355e+00 1.14180e-11 4.28906e-11 ----------------------------------------------------------------------------------------------------- 11 As 1 -5.574620374562384e+01 -5.574620374563963e+01 1.57812e-11 8.13856e-11 2 2.362437059170399e+02 2.362437059169010e+02 1.38982e-10 6.61970e-10 3 -7.561591383051234e+01 -7.561591383046178e+01 5.05622e-11 1.62387e-10 ----------------------------------------------------------------------------------------------------- 12 As 1 -1.870745308543669e+01 -1.870745308542752e+01 9.16245e-12 5.44169e-11 2 1.476224059841595e+02 1.476224059840415e+02 1.18035e-10 6.37471e-10 3 -2.445175877873132e+01 -2.445175877872975e+01 1.57385e-12 2.87770e-11 ----------------------------------------------------------------------------------------------------- 13 As 1 1.801993017114101e+02 1.801993017113850e+02 2.50964e-11 5.71021e-10 2 -3.217467010547478e+01 -3.217467010546461e+01 1.01750e-11 2.24368e-10 3 -1.030285867585082e+01 -1.030285867579634e+01 5.44826e-11 7.89484e-11 ----------------------------------------------------------------------------------------------------- 14 As 1 2.980540902808156e+01 2.980540902808317e+01 1.61648e-12 6.54765e-12 2 3.284922134483813e+01 3.284922134483995e+01 1.81188e-12 5.52660e-11 3 -5.635542019613688e+01 -5.635542019616341e+01 2.65246e-11 4.76845e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 2.029368459042845e+00 2.029368459067044e+00 2.41984e-11 1.28656e-10 2 6.063633766458408e+01 6.063633766458209e+01 1.98241e-12 4.33786e-11 3 9.966509158428110e+01 9.966509158427289e+01 8.21387e-12 1.97068e-09 * ----------------------------------------------------------------------------------------------------- 16 As 1 -5.891139859908552e+01 -5.891139859909507e+01 9.54969e-12 4.55813e-11 2 3.447844038262354e+01 3.447844038263211e+01 8.56915e-12 4.95106e-11 3 -2.057302111862036e+01 -2.057302111861355e+01 6.80345e-12 5.55797e-10 ----------------------------------------------------------------------------------------------------- 17 As 1 -3.158847456260965e+01 -3.158847456261535e+01 5.69855e-12 2.59419e-11 2 -1.514343590166282e+01 -1.514343590166443e+01 1.60405e-12 5.66658e-11 3 4.412399816421141e+01 4.412399816420123e+01 1.01892e-11 8.68354e-11 ----------------------------------------------------------------------------------------------------- 18 As 1 -5.713433408242194e+01 -5.713433408238289e+01 3.90443e-11 6.26279e-10 2 -1.075728850025555e+02 -1.075728850025848e+02 2.93596e-11 2.97575e-10 3 1.578300521613099e+02 1.578300521613610e+02 5.11875e-11 6.80387e-10 ----------------------------------------------------------------------------------------------------- 19 As 1 -3.206148190368747e+00 -3.206148190379499e+00 1.07518e-11 3.53255e-11 2 9.777998781795112e+00 9.777998781796445e+00 1.33227e-12 6.30003e-11 3 -8.192292787346886e+00 -8.192292787352182e+00 5.29532e-12 8.81197e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 1.041947378856279e+01 1.041947378856186e+01 9.23706e-13 7.89147e-11 2 1.934936426060909e+01 1.934936426060218e+01 6.91358e-12 8.86686e-11 3 1.663158246681595e+00 1.663158246670175e+00 1.14204e-11 9.52087e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 -8.766772857089391e+00 -8.766772857103092e+00 1.37010e-11 1.01545e-10 2 1.301740538344204e+01 1.301740538344803e+01 5.99343e-12 2.13936e-10 3 -3.702019797182976e+00 -3.702019797184371e+00 1.39533e-12 2.82916e-11 ----------------------------------------------------------------------------------------------------- 22 As 1 -1.130852596082413e+01 -1.130852596083201e+01 7.87459e-12 5.75220e-11 2 2.214388086636145e+01 2.214388086635137e+01 1.00862e-11 2.96865e-11 3 -3.177527902632760e+01 -3.177527902633500e+01 7.40030e-12 2.15653e-10 ----------------------------------------------------------------------------------------------------- 23 As 1 -3.321819549088134e+00 -3.321819549076207e+00 1.19269e-11 5.28102e-11 2 -2.151196197853513e+01 -2.151196197850613e+01 2.89972e-11 9.21538e-11 3 3.511845088680999e+01 3.511845088677058e+01 3.94067e-11 7.01732e-11 ----------------------------------------------------------------------------------------------------- 24 As 1 5.842773530517341e+01 5.842773530516180e+01 1.16103e-11 2.01801e-10 2 -2.967408514110728e+01 -2.967408514109599e+01 1.12941e-11 7.36584e-11 3 3.480277843550007e+01 3.480277843549861e+01 1.46372e-12 1.85672e-10 ----------------------------------------------------------------------------------------------------- 25 As 1 -3.985076567765700e+01 -3.985076567767715e+01 2.01510e-11 1.66075e-10 2 -1.070414270559399e+02 -1.070414270559662e+02 2.63043e-11 2.69580e-11 3 1.041130221943019e+02 1.041130221943073e+02 5.44276e-12 4.71374e-10 ----------------------------------------------------------------------------------------------------- 26 As 1 4.816972315024015e+01 4.816972315021667e+01 2.34763e-11 5.12870e-11 2 4.207769982716118e+01 4.207769982714316e+01 1.80123e-11 1.55261e-10 3 -3.383650075659468e+01 -3.383650075658889e+01 5.79092e-12 6.68265e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 -2.313645844467031e+02 -2.313645844469141e+02 2.11031e-10 2.43176e-10 2 -2.184753929027561e+02 -2.184753929027500e+02 6.13909e-12 9.78247e-10 * 3 1.069330912059732e+01 1.069330912058044e+01 1.68754e-11 4.22631e-11 ----------------------------------------------------------------------------------------------------- 28 As 1 -4.003037110130782e+01 -4.003037110132905e+01 2.12239e-11 8.45333e-11 2 2.181312088195574e+01 2.181312088196201e+01 6.27054e-12 3.36406e-11 3 1.191574839502537e+01 1.191574839502480e+01 5.71987e-13 1.52514e-10 ----------------------------------------------------------------------------------------------------- 29 As 1 -7.009394183194873e+01 -7.009394183191482e+01 3.39071e-11 1.68455e-10 2 -1.467289928498942e+02 -1.467289928499031e+02 8.86757e-12 2.11364e-09 * 3 -1.029669719011886e+01 -1.029669719013833e+01 1.94760e-11 1.07519e-10 ----------------------------------------------------------------------------------------------------- 30 As 1 1.271403827338646e+02 1.271403827338748e+02 1.02034e-11 3.53836e-10 2 1.283041460589491e+02 1.283041460589606e+02 1.15676e-11 8.53049e-09 * 3 -2.502776176204065e+01 -2.502776176202447e+01 1.61826e-11 1.96810e-10 ----------------------------------------------------------------------------------------------------- 31 As 1 1.644296880837232e+01 1.644296880837524e+01 2.91678e-12 8.98055e-11 2 -3.198943207717411e+01 -3.198943207719114e+01 1.70282e-11 1.28679e-11 3 1.769374909193463e+01 1.769374909191991e+01 1.47224e-11 2.53213e-10 ----------------------------------------------------------------------------------------------------- 32 As 1 1.792900855980450e+02 1.792900855981549e+02 1.09935e-10 1.27847e-09 * 2 1.943133537195332e+02 1.943133537195458e+02 1.25908e-11 1.21216e-09 * 3 6.149325678770841e+01 6.149325678770613e+01 2.28084e-12 4.62208e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 1.19241e-11 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 = At | a0 = 4.125791549682617 | (Configuration in file "config-At.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 At 1 2.011905066156458e+00 2.011905066153007e+00 3.45057e-12 9.87876e-12 2 2.746076968024783e+00 2.746076968024198e+00 5.85310e-13 3.55982e-12 3 2.016082513466455e+00 2.016082513466513e+00 5.86198e-14 3.31868e-12 ----------------------------------------------------------------------------------------------------- 2 At 1 1.258400772682695e+01 1.258400772685625e+01 2.93099e-11 6.67573e-11 2 -3.278158715348869e+01 -3.278158715350006e+01 1.13687e-11 8.11013e-11 3 -2.727807415877736e+01 -2.727807415877778e+01 4.19220e-13 4.74536e-11 ----------------------------------------------------------------------------------------------------- 3 At 1 -1.560468341515352e+01 -1.560468341514983e+01 3.68239e-12 2.52189e-11 2 -4.607937485851139e+00 -4.607937485855879e+00 4.74021e-12 9.03366e-12 3 1.681859280286663e+01 1.681859280287344e+01 6.81055e-12 3.65954e-09 * ----------------------------------------------------------------------------------------------------- 4 At 1 -7.736477080460505e+00 -7.736477080455206e+00 5.29887e-12 4.09717e-11 2 -2.480164271189526e+01 -2.480164271189890e+01 3.64153e-12 1.97581e-10 3 1.892536012545209e+01 1.892536012544376e+01 8.33822e-12 1.00965e-10 ----------------------------------------------------------------------------------------------------- 5 At 1 1.192593237410768e+01 1.192593237408505e+01 2.26272e-11 5.59623e-11 2 -7.179869333737344e+00 -7.179869333742564e+00 5.21982e-12 6.04050e-12 3 -2.707910760778682e+01 -2.707910760780254e+01 1.57208e-11 3.18348e-10 * ----------------------------------------------------------------------------------------------------- 6 At 1 1.808306497274865e+00 1.808306497279786e+00 4.92117e-12 1.82372e-11 2 1.020191047847421e+01 1.020191047847874e+01 4.53149e-12 3.08411e-11 3 -4.982310655954829e+00 -4.982310655946288e+00 8.54161e-12 6.08704e-11 ----------------------------------------------------------------------------------------------------- 7 At 1 6.538003257196143e-01 6.538003257200723e-01 4.57967e-13 1.35767e-10 2 -7.680516273854664e+00 -7.680516273851311e+00 3.35287e-12 2.61426e-11 3 9.439308460380994e+00 9.439308460381186e+00 1.91847e-13 4.09148e-11 ----------------------------------------------------------------------------------------------------- 8 At 1 -7.919517055305969e+00 -7.919517055299220e+00 6.74927e-12 3.66516e-11 2 9.198570272983753e+00 9.198570272980286e+00 3.46745e-12 5.99822e-11 3 -4.711567421309238e+00 -4.711567421302943e+00 6.29452e-12 6.51745e-12 ----------------------------------------------------------------------------------------------------- 9 At 1 -1.323143930598791e+01 -1.323143930599430e+01 6.38423e-12 8.16769e-11 2 2.178700311786054e+01 2.178700311786260e+01 2.06413e-12 4.95499e-09 * 3 -2.169908754697433e+01 -2.169908754698302e+01 8.69704e-12 8.35954e-11 ----------------------------------------------------------------------------------------------------- 10 At 1 7.804080096574498e+00 7.804080096571844e+00 2.65388e-12 2.16174e-11 2 4.257478394461666e+01 4.257478394463924e+01 2.25739e-11 2.60030e-10 3 -4.808849853699101e+01 -4.808849853695298e+01 3.80354e-11 8.45048e-11 ----------------------------------------------------------------------------------------------------- 11 At 1 3.436462686125588e+01 3.436462686124891e+01 6.97042e-12 5.41363e-11 2 -3.944797226970731e+01 -3.944797226972162e+01 1.43174e-11 1.73003e-10 3 6.315051257116613e+01 6.315051257118191e+01 1.57812e-11 1.45981e-10 ----------------------------------------------------------------------------------------------------- 12 At 1 -3.542084675744604e+01 -3.542084675744910e+01 3.05533e-12 2.03109e-10 2 5.080299794843030e+01 5.080299794838503e+01 4.52758e-11 3.56437e-10 * 3 -5.524562303070946e+00 -5.524562303059165e+00 1.17808e-11 2.75424e-11 ----------------------------------------------------------------------------------------------------- 13 At 1 -6.248257863410525e+01 -6.248257863409560e+01 9.65628e-12 2.90612e-12 2 -3.932838981631278e+01 -3.932838981639003e+01 7.72502e-11 1.88038e-10 3 -2.738466091086396e+01 -2.738466091086267e+01 1.28964e-12 4.77449e-11 ----------------------------------------------------------------------------------------------------- 14 At 1 3.845425726874031e+01 3.845425726873829e+01 2.01794e-12 5.15854e-12 2 4.642265150484769e+01 4.642265150479482e+01 5.28715e-11 9.53406e-11 3 -2.224625756362858e+01 -2.224625756364839e+01 1.98135e-11 6.18883e-11 ----------------------------------------------------------------------------------------------------- 15 At 1 3.520818053637755e+01 3.520818053637424e+01 3.30402e-12 8.42277e-11 2 -2.996997182195467e+01 -2.996997182193835e+01 1.63176e-11 2.72955e-11 3 3.071730214087139e+01 3.071730214087547e+01 4.08562e-12 1.06617e-11 ----------------------------------------------------------------------------------------------------- 16 At 1 -2.114612695327650e+01 -2.114612695323622e+01 4.02771e-11 1.02727e-10 2 9.102540647206734e+00 9.102540647206366e+00 3.67706e-13 6.52474e-11 3 -1.730671432500437e+01 -1.730671432500672e+01 2.34479e-12 3.40101e-11 ----------------------------------------------------------------------------------------------------- 17 At 1 -1.824820305840289e+01 -1.824820305839343e+01 9.46088e-12 4.10338e-11 2 -3.154512002196414e+00 -3.154512002197325e+00 9.11271e-13 1.15459e-11 3 -1.804516082579511e+01 -1.804516082575516e+01 3.99467e-11 6.09646e-11 ----------------------------------------------------------------------------------------------------- 18 At 1 -4.249961608940146e+01 -4.249961608937939e+01 2.20624e-11 4.53397e-11 2 3.386233579150126e+01 3.386233579148634e+01 1.49143e-11 2.25867e-10 3 -2.340529954717464e+01 -2.340529954716558e+01 9.06297e-12 3.16973e-11 ----------------------------------------------------------------------------------------------------- 19 At 1 2.728552149716746e+01 2.728552149716107e+01 6.39133e-12 7.61453e-11 2 -2.692410908773615e+01 -2.692410908774412e+01 7.97229e-12 7.46638e-11 3 2.539863308249691e+01 2.539863308250899e+01 1.20828e-11 2.25068e-10 ----------------------------------------------------------------------------------------------------- 20 At 1 -1.798527883394745e+01 -1.798527883394853e+01 1.08002e-12 3.33138e-11 2 1.942841245251128e+01 1.942841245251395e+01 2.66809e-12 1.19726e-11 3 6.112075340157570e-01 6.112075340144701e-01 1.28686e-12 1.06014e-11 ----------------------------------------------------------------------------------------------------- 21 At 1 5.784470767884626e+00 5.784470767884648e+00 2.22045e-14 1.62226e-11 2 -4.354424326358850e+01 -4.354424326358505e+01 3.45324e-12 1.73181e-10 3 -2.374298836255736e+01 -2.374298836255598e+01 1.38201e-12 5.80584e-11 ----------------------------------------------------------------------------------------------------- 22 At 1 2.351569096818809e+01 2.351569096816228e+01 2.58105e-11 5.33618e-11 2 7.157931947391996e+00 7.157931947391858e+00 1.38556e-13 3.68114e-11 3 6.296741177636251e+00 6.296741177628426e+00 7.82574e-12 3.13927e-11 ----------------------------------------------------------------------------------------------------- 23 At 1 1.771803670051262e+01 1.771803670051790e+01 5.27933e-12 1.72943e-10 2 -1.626654522637749e+00 -1.626654522639286e+00 1.53655e-12 4.57701e-12 3 1.582576905799290e+01 1.582576905798540e+01 7.50511e-12 1.24350e-10 ----------------------------------------------------------------------------------------------------- 24 At 1 1.253857862105802e+01 1.253857862104684e+01 1.11715e-11 3.05818e-11 2 -1.818467565723657e+01 -1.818467565723708e+01 5.11591e-13 2.94982e-11 3 3.524163838523635e+01 3.524163838521647e+01 1.98810e-11 1.84542e-10 ----------------------------------------------------------------------------------------------------- 25 At 1 -6.239402217139879e-01 -6.239402217204041e-01 6.41620e-12 8.25429e-12 2 -2.293988454323346e+01 -2.293988454323776e+01 4.29523e-12 7.10720e-11 3 2.758905395328671e+01 2.758905395327278e+01 1.39302e-11 1.32513e-10 ----------------------------------------------------------------------------------------------------- 26 At 1 -9.973782229755528e+00 -9.973782229761387e+00 5.85842e-12 3.16493e-11 2 3.997598773266173e+00 3.997598773260204e+00 5.96900e-12 5.04330e-11 3 -2.891012042313803e+00 -2.891012042310753e+00 3.04956e-12 1.44196e-11 ----------------------------------------------------------------------------------------------------- 27 At 1 -2.031347929712983e+01 -2.031347929712840e+01 1.43530e-12 8.46139e-10 * 2 1.015761623004671e+01 1.015761623004669e+01 2.48690e-14 1.74261e-11 3 8.510187664821977e+00 8.510187664823187e+00 1.20970e-12 2.83364e-11 ----------------------------------------------------------------------------------------------------- 28 At 1 -2.174018130226520e+00 -2.174018130220336e+00 6.18439e-12 6.71037e-11 2 3.345232583943762e+00 3.345232583945070e+00 1.30829e-12 6.40172e-11 3 5.013017744973590e+00 5.013017744970786e+00 2.80398e-12 3.93188e-11 ----------------------------------------------------------------------------------------------------- 29 At 1 9.667553154816119e+00 9.667553154818128e+00 2.00906e-12 2.08372e-10 2 1.115525514152135e+01 1.115525514151129e+01 1.00595e-11 1.27880e-11 3 -2.975734970280288e+01 -2.975734970280808e+01 5.20117e-12 2.64677e-11 ----------------------------------------------------------------------------------------------------- 30 At 1 2.044026842549293e+01 2.044026842549271e+01 2.23821e-13 3.19318e-11 2 8.361873438659394e+00 8.361873438653653e+00 5.74119e-12 7.53371e-11 3 2.759974035452525e+01 2.759974035451673e+01 8.51585e-12 4.66436e-11 ----------------------------------------------------------------------------------------------------- 31 At 1 1.757978461361692e+01 1.757978461360371e+01 1.32125e-11 6.46772e-11 2 -5.478384689068999e+00 -5.478384689071478e+00 2.47891e-12 2.86908e-11 3 1.228649074673530e+00 1.228649074677168e+00 3.63798e-12 4.14779e-12 ----------------------------------------------------------------------------------------------------- 32 At 1 -3.985014439457208e+00 -3.985014439459866e+00 2.65787e-12 9.68012e-11 2 1.734755939121311e+01 1.734755939121768e+01 4.56879e-12 3.38538e-11 3 9.760854867142347e+00 9.760854867134450e+00 7.89768e-12 1.16049e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 1.02834e-11 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 = Au | a0 = 3.7407054901123047 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 -1.343571031741345e+01 -1.343571031740996e+01 3.48876e-12 8.86580e-12 2 -1.276868804836355e+01 -1.276868804836083e+01 2.72316e-12 5.75859e-11 3 -3.940437667108990e+00 -3.940437667104667e+00 4.32321e-12 3.87841e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 1.952176045526753e+02 1.952176045527235e+02 4.82032e-11 3.72495e-10 2 -9.669301224932174e+01 -9.669301224935332e+01 3.15765e-11 1.41696e-10 3 -1.092264137106894e+02 -1.092264137106766e+02 1.28608e-11 1.15918e-10 ----------------------------------------------------------------------------------------------------- 3 Au 1 -1.888091960904764e+01 -1.888091960904030e+01 7.33635e-12 2.28226e-11 2 -6.986717911464423e-01 -6.986717911441626e-01 2.27973e-12 1.47843e-11 3 3.705378233576482e+01 3.705378233578064e+01 1.58167e-11 7.55875e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 -2.039941317776055e+02 -2.039941317776395e+02 3.39639e-11 5.69457e-10 2 -9.028274501663586e+01 -9.028274501663226e+01 3.59535e-12 6.70454e-10 * 3 9.680597647880046e+01 9.680597647881784e+01 1.73799e-11 1.03213e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.777178734420296e+00 8.777178734420332e+00 3.55271e-14 1.06635e-11 2 -8.329612880476192e+00 -8.329612880474473e+00 1.71951e-12 3.43370e-12 3 -2.337458363967799e+01 -2.337458363968380e+01 5.81579e-12 6.92530e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 6.498359942396603e+01 6.498359942397251e+01 6.48015e-12 3.02904e-10 2 -5.133304733854649e+01 -5.133304733851632e+01 3.01625e-11 1.21929e-10 3 -1.277540488090600e+01 -1.277540488091423e+01 8.23519e-12 4.03624e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.878711868083158e+00 1.878711868081305e+00 1.85341e-12 2.02047e-11 2 2.471319786418305e+00 2.471319786415619e+00 2.68585e-12 1.79616e-11 3 9.812057586695747e+00 9.812057586699977e+00 4.22951e-12 2.12594e-11 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.860060378155145e+01 -1.860060378155663e+01 5.17630e-12 1.60512e-11 2 -6.130750401558025e+01 -6.130750401556449e+01 1.57598e-11 8.55351e-11 3 -4.789094534555539e+01 -4.789094534555435e+01 1.04450e-12 3.38979e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 -7.950999168479242e+01 -7.950999168477313e+01 1.92983e-11 1.87725e-10 2 1.034160047792628e+02 1.034160047792974e+02 3.45892e-11 5.04912e-11 3 -4.323192143637981e+01 -4.323192143638291e+01 3.09797e-12 4.88669e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 1.757825229139323e+01 1.757825229140614e+01 1.29070e-11 4.46114e-11 2 -3.737614896702155e+00 -3.737614896701850e+00 3.05533e-13 1.28613e-11 3 -5.368510223577010e+00 -5.368510223575612e+00 1.39799e-12 1.74110e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 9.828870577005247e+01 9.828870577006884e+01 1.63709e-11 1.04762e-10 2 1.064959165003652e+02 1.064959165003446e+02 2.05631e-11 3.10195e-10 3 -6.551434855199457e+00 -6.551434855197422e+00 2.03482e-12 3.55653e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 -1.223513334514629e+01 -1.223513334514877e+01 2.47979e-12 3.90337e-11 2 -4.368541496023856e-01 -4.368541496033418e-01 9.56235e-13 3.17690e-12 3 1.698611752196812e+01 1.698611752196853e+01 4.12115e-13 5.04663e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 -5.705469921732951e+01 -5.705469921733413e+01 4.62563e-12 1.01338e-10 2 7.531177830658204e+01 7.531177830660020e+01 1.81615e-11 2.70926e-09 * 3 3.944512079015957e+00 3.944512079014719e+00 1.23812e-12 7.26752e-12 ----------------------------------------------------------------------------------------------------- 14 Au 1 1.477941009958595e+01 1.477941009958661e+01 6.62581e-13 4.39773e-11 2 6.608396901645189e+00 6.608396901642473e+00 2.71605e-12 6.85390e-11 3 -2.503815849160535e+01 -2.503815849157409e+01 3.12639e-11 4.36522e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.713305852404606e+01 2.713305852404622e+01 1.59872e-13 2.18247e-10 2 -1.165115070361663e+01 -1.165115070360513e+01 1.14984e-11 1.07274e-11 3 9.036671082898982e+00 9.036671082900096e+00 1.11378e-12 3.07310e-12 ----------------------------------------------------------------------------------------------------- 16 Au 1 -7.940724610005664e+01 -7.940724610003258e+01 2.40590e-11 1.09850e-10 2 4.450765793487986e+00 4.450765793493076e+00 5.09015e-12 3.91882e-11 3 -2.883317323852683e+01 -2.883317323851442e+01 1.24132e-11 7.13030e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 -2.846492577412343e+01 -2.846492577408624e+01 3.71934e-11 2.74447e-11 2 -2.281007455317220e+01 -2.281007455315076e+01 2.14371e-11 9.70815e-11 3 -2.702445237148573e+01 -2.702445237148386e+01 1.86162e-12 5.32090e-11 ----------------------------------------------------------------------------------------------------- 18 Au 1 1.019295750902227e+02 1.019295750902511e+02 2.84359e-11 3.25485e-10 2 -4.929990009182779e+01 -4.929990009186081e+01 3.30260e-11 8.55351e-11 3 -6.491715522415335e+00 -6.491715522411590e+00 3.74545e-12 4.06617e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 7.160717040319037e+01 7.160717040316219e+01 2.81801e-11 2.04835e-10 2 -6.611901658449638e+01 -6.611901658448107e+01 1.53051e-11 1.58678e-10 3 2.587536337853448e+01 2.587536337853487e+01 3.87246e-13 7.78400e-12 ----------------------------------------------------------------------------------------------------- 20 Au 1 -8.440555803906538e+01 -8.440555803902855e+01 3.68345e-11 1.79966e-10 2 4.283337454048331e+01 4.283337454049064e+01 7.32570e-12 8.47251e-11 3 5.246202611368572e+01 5.246202611363354e+01 5.21823e-11 1.34889e-10 ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.003543199943420e+02 -1.003543199943478e+02 5.84066e-12 2.36710e-10 2 -7.212739603514396e+01 -7.212739603525240e+01 1.08443e-10 3.54461e-10 3 -1.478280777835832e+02 -1.478280777835740e+02 9.12337e-12 3.60131e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 5.348453648326465e+01 5.348453648327506e+01 1.04095e-11 8.25651e-11 2 -1.282045399729338e+01 -1.282045399729932e+01 5.94724e-12 5.16938e-11 3 -1.893326529477754e+02 -1.893326529478511e+02 7.57439e-11 5.29184e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 1.227344417137320e+02 1.227344417137120e+02 2.00231e-11 1.79909e-10 2 -1.507584416067278e+02 -1.507584416067775e+02 4.97096e-11 3.21535e-10 3 1.645849658055967e+02 1.645849658056605e+02 6.38067e-11 4.97039e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 -8.588067076091923e+01 -8.588067076090547e+01 1.37561e-11 7.72786e-11 2 1.045398093680160e+02 1.045398093680002e+02 1.57883e-11 4.87859e-11 3 8.038236515204544e+01 8.038236515206400e+01 1.85594e-11 1.57470e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 -7.392630029175342e+01 -7.392630029174695e+01 6.46594e-12 5.84052e-10 2 4.348456448491848e+01 4.348456448492841e+01 9.92628e-12 2.38963e-10 3 -2.624726625635260e+01 -2.624726625634504e+01 7.56373e-12 5.04841e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 4.859943565482816e+01 4.859943565482305e+01 5.10880e-12 1.73799e-11 2 2.860949169141755e+01 2.860949169141707e+01 4.79616e-13 2.48654e-11 3 -4.802493208890228e+01 -4.802493208894438e+01 4.20997e-11 4.56886e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 4.697820046685035e+01 4.697820046685930e+01 8.95284e-12 1.09068e-11 2 -3.595074562527878e+01 -3.595074562527117e+01 7.60281e-12 1.36019e-10 3 2.574000606506951e+01 2.574000606506418e+01 5.33262e-12 2.58069e-11 ----------------------------------------------------------------------------------------------------- 28 Au 1 -6.826806297468163e+01 -6.826806297464681e+01 3.48166e-11 7.78755e-11 2 4.310382311537504e+01 4.310382311540445e+01 2.94023e-11 5.05764e-11 3 5.171633918147100e+01 5.171633918156681e+01 9.58096e-11 1.51729e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.261148357402323e+00 1.261148357405754e+00 3.43148e-12 5.53868e-12 2 6.029167609677594e+01 6.029167609674901e+01 2.69367e-11 2.22116e-10 3 3.419889426057376e+01 3.419889426056289e+01 1.08642e-11 5.39444e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 4.092228789708604e+01 4.092228789706384e+01 2.21974e-11 8.48246e-11 2 1.347507365817104e+00 1.347507365819475e+00 2.37033e-12 4.67182e-12 3 4.768268686382591e+01 4.768268686381858e+01 7.32570e-12 5.23386e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 7.315811256754182e+00 7.315811256760332e+00 6.15064e-12 1.63620e-11 2 1.264974848404066e+02 1.264974848404872e+02 8.06750e-11 1.81217e-10 3 9.946431619487809e+01 9.946431619482765e+01 5.04485e-11 7.94671e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 9.491450802746996e-01 9.491450802733927e-01 1.30684e-12 2.60059e-11 2 -2.336983987039532e+00 -2.336983987040111e+00 5.78648e-13 1.43858e-11 3 -4.565999641083920e+00 -4.565999641086455e+00 2.53486e-12 2.13243e-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 = 3, direction = 2: |F_model - F_numer| error = ----------------------- = 3.26295e-12 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 = B | a0 = 2.337948799133301 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 8.603698037220610e+00 8.603698037204971e+00 1.56390e-11 3.49356e-11 2 9.924050923572349e+00 9.924050923590173e+00 1.78240e-11 3.35216e-11 3 8.116038569681635e+00 8.116038569677995e+00 3.63976e-12 8.85052e-11 ----------------------------------------------------------------------------------------------------- 2 B 1 1.292992408886479e+02 1.292992408884369e+02 2.11003e-10 2.84558e-10 2 -4.207190251499328e+02 -4.207190251500649e+02 1.32047e-10 9.90894e-10 3 1.072934109231175e+01 1.072934109232325e+01 1.14984e-11 1.47544e-10 ----------------------------------------------------------------------------------------------------- 3 B 1 -9.449510286859375e+01 -9.449510286857738e+01 1.63709e-11 1.42862e-08 * 2 -1.921571618476399e+02 -1.921571618476334e+02 6.50857e-12 9.11768e-10 3 -4.864636299703319e+01 -4.864636299708793e+01 5.47402e-11 8.48459e-10 ----------------------------------------------------------------------------------------------------- 4 B 1 -2.897296690003381e+01 -2.897296689999575e+01 3.80567e-11 5.55183e-11 2 -6.706917776005974e+01 -6.706917776004761e+01 1.21361e-11 2.31282e-10 3 -8.905746920002579e+01 -8.905746920001694e+01 8.85336e-12 6.18172e-11 ----------------------------------------------------------------------------------------------------- 5 B 1 9.664254411844348e+01 9.664254411846396e+01 2.04778e-11 7.37927e-10 2 -7.134911197981349e+01 -7.134911197985156e+01 3.80709e-11 2.87628e-10 3 -1.154014301181650e+02 -1.154014301182470e+02 8.19966e-11 2.84402e-10 ----------------------------------------------------------------------------------------------------- 6 B 1 3.057159436937787e+02 3.057159436937496e+02 2.91607e-11 1.74822e-09 2 -1.775248037171677e+02 -1.775248037171670e+02 6.53699e-13 8.55465e-10 3 -3.826929168909687e+02 -3.826929168906050e+02 3.63684e-10 8.88178e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 1.771954520872837e+01 1.771954520875377e+01 2.54019e-11 1.72886e-10 2 -1.107799162053531e+02 -1.107799162054385e+02 8.53930e-11 5.82233e-10 3 -4.969512343969512e+01 -4.969512343968577e+01 9.35074e-12 3.57609e-10 ----------------------------------------------------------------------------------------------------- 8 B 1 -1.638102616492970e+03 -1.638102616492455e+03 5.15683e-10 1.04360e-08 * 2 3.169383791143504e+02 3.169383791139263e+02 4.24052e-10 2.36480e-09 3 -1.338702180609106e+03 -1.338702180608269e+03 8.36962e-10 3.61729e-09 ----------------------------------------------------------------------------------------------------- 9 B 1 -6.927744872314823e+02 -6.927744872323270e+02 8.44693e-10 1.82820e-09 2 1.702431675470715e+02 1.702431675469059e+02 1.65585e-10 1.63513e-09 3 -5.674821598196530e+02 -5.674821598197339e+02 8.08313e-11 9.61086e-09 * ----------------------------------------------------------------------------------------------------- 10 B 1 2.746811979857106e+02 2.746811979857615e+02 5.08749e-11 2.54278e-09 2 6.205873253967792e+02 6.205873253972800e+02 5.00791e-10 7.05768e-10 3 -5.371870421032600e+02 -5.371870421034982e+02 2.38288e-10 1.72111e-09 ----------------------------------------------------------------------------------------------------- 11 B 1 1.348270922772015e+03 1.348270922771788e+03 2.27146e-10 3.21029e-09 2 -2.595791743350394e+03 -2.595791743351560e+03 1.16643e-09 4.45061e-09 3 5.082571938101311e+02 5.082571938103247e+02 1.93666e-10 1.65073e-10 ----------------------------------------------------------------------------------------------------- 12 B 1 -1.366234732297961e+03 -1.366234732298478e+03 5.16593e-10 1.08116e-09 2 2.285916637513722e+03 2.285916637515628e+03 1.90676e-09 1.90739e-08 * 3 4.627498435110646e+02 4.627498435107130e+02 3.51577e-10 4.57402e-09 ----------------------------------------------------------------------------------------------------- 13 B 1 2.406808801014496e+02 2.406808801013468e+02 1.02773e-10 1.02813e-09 2 2.811472213213277e+01 2.811472213213931e+01 6.54055e-12 1.95627e-10 3 -5.672032565453625e+01 -5.672032565452506e+01 1.11910e-11 2.73467e-10 ----------------------------------------------------------------------------------------------------- 14 B 1 -4.995570145159477e+00 -4.995570145203648e+00 4.41709e-11 1.95727e-10 2 3.723001894639589e+01 3.723001894636955e+01 2.63469e-11 5.71951e-10 3 -3.716648203849192e+01 -3.716648203839016e+01 1.01757e-10 6.95231e-10 ----------------------------------------------------------------------------------------------------- 15 B 1 1.224281099654186e+02 1.224281099654196e+02 9.80549e-13 1.55225e-10 2 8.950289055853808e+01 8.950289055851307e+01 2.50111e-11 3.95374e-10 3 9.912618740399982e+01 9.912618740405333e+01 5.35039e-11 1.84059e-10 ----------------------------------------------------------------------------------------------------- 16 B 1 -4.075322635562327e+02 -4.075322635556045e+02 6.28233e-10 2.99184e-09 2 1.008483036448968e+03 1.008483036447869e+03 1.09890e-09 3.13719e-09 3 -1.149998771444387e+03 -1.149998771445464e+03 1.07752e-09 4.51018e-09 ----------------------------------------------------------------------------------------------------- 17 B 1 7.825491624246671e+00 7.825491624269743e+00 2.30722e-11 1.26893e-09 2 -1.039440008266835e+01 -1.039440008266900e+01 6.48370e-13 3.63903e-10 3 4.152991092336371e+00 4.152991092338934e+00 2.56328e-12 3.93598e-09 ----------------------------------------------------------------------------------------------------- 18 B 1 -2.125038874681713e+02 -2.125038874681431e+02 2.81659e-11 4.63587e-10 2 3.697413932567760e+02 3.697413932565173e+02 2.58694e-10 4.65889e-10 3 7.711713037595382e+01 7.711713037609474e+01 1.40915e-10 1.29224e-09 ----------------------------------------------------------------------------------------------------- 19 B 1 -4.566673411983909e+02 -4.566673411984589e+02 6.79279e-11 1.40710e-09 2 -3.087855524791125e+02 -3.087855524788539e+02 2.58638e-10 8.56687e-10 3 1.257086218761608e+02 1.257086218761390e+02 2.17284e-11 3.08702e-10 ----------------------------------------------------------------------------------------------------- 20 B 1 -1.009316328973976e+02 -1.009316328974818e+02 8.42135e-11 6.73055e-10 2 -1.122468767423505e+02 -1.122468767422812e+02 6.92637e-11 2.49003e-10 3 4.034596188855054e+01 4.034596188860932e+01 5.87761e-11 2.72252e-10 ----------------------------------------------------------------------------------------------------- 21 B 1 1.340425132178579e+02 1.340425132179421e+02 8.42135e-11 1.03566e-09 2 -5.550113269157868e+02 -5.550113269153705e+02 4.16208e-10 1.84639e-09 3 -3.027177401426416e+02 -3.027177401425880e+02 5.36033e-11 9.61222e-10 ----------------------------------------------------------------------------------------------------- 22 B 1 1.587242433688106e+03 1.587242433687170e+03 9.36097e-10 4.25052e-09 2 1.148108754684384e+01 1.148108754683181e+01 1.20330e-11 1.58127e-09 3 1.577053368104002e+03 1.577053368104016e+03 1.38698e-11 2.42926e-09 ----------------------------------------------------------------------------------------------------- 23 B 1 3.541031724571263e+02 3.541031724570496e+02 7.67386e-11 6.94661e-09 * 2 -1.941276134453472e+02 -1.941276134453807e+02 3.34524e-11 4.44714e-10 3 5.912782594070295e+01 5.912782594068860e+01 1.43459e-11 2.66326e-10 ----------------------------------------------------------------------------------------------------- 24 B 1 -6.253958662492287e+01 -6.253958662494282e+01 1.99520e-11 7.34069e-10 2 5.951921273836713e+02 5.951921273835903e+02 8.09450e-11 1.49112e-09 3 2.874482184331865e+02 2.874482184330806e+02 1.05842e-10 6.82803e-10 ----------------------------------------------------------------------------------------------------- 25 B 1 -1.455746003279286e+01 -1.455746003283812e+01 4.52651e-11 1.83011e-10 2 8.582174735405594e+01 8.582174735411721e+01 6.12630e-11 3.30033e-10 3 8.836688712503349e+01 8.836688712491474e+01 1.18746e-10 3.52131e-10 ----------------------------------------------------------------------------------------------------- 26 B 1 9.290364644087294e+02 9.290364644082510e+02 4.78394e-10 2.57853e-08 * 2 6.746163008858062e+01 6.746163008861251e+01 3.18892e-11 4.50655e-10 3 -9.992420993045156e+02 -9.992420993038650e+02 6.50630e-10 1.05455e-08 * ----------------------------------------------------------------------------------------------------- 27 B 1 1.708106651308131e+02 1.708106651308880e+02 7.48912e-11 8.95085e-10 2 -1.497412252426554e+02 -1.497412252425642e+02 9.11768e-11 1.13539e-09 3 1.697131506145266e+02 1.697131506144544e+02 7.22196e-11 2.01851e-10 ----------------------------------------------------------------------------------------------------- 28 B 1 -9.206171683461673e+02 -9.206171683448750e+02 1.29228e-09 1.12345e-09 2 1.669347006323443e+02 1.669347006323918e+02 4.75779e-11 1.09426e-09 3 9.274886002841882e+02 9.274886002844453e+02 2.57046e-10 4.23074e-09 ----------------------------------------------------------------------------------------------------- 29 B 1 -2.360651998516974e+01 -2.360651998514070e+01 2.90399e-11 1.47072e-10 2 -1.044356938912702e+03 -1.044356938912874e+03 1.72122e-10 4.40536e-09 3 9.434031418043666e+02 9.434031418039360e+02 4.30532e-10 5.72118e-09 ----------------------------------------------------------------------------------------------------- 30 B 1 2.986523655922254e+02 2.986523655921258e+02 9.95328e-11 1.01869e-09 2 1.424993841466056e+02 1.424993841467071e+02 1.01494e-10 4.50910e-10 3 3.026253142278291e+02 3.026253142276427e+02 1.86446e-10 2.35048e-09 ----------------------------------------------------------------------------------------------------- 31 B 1 2.009571794483909e+01 2.009571794491097e+01 7.18750e-11 2.32788e-10 2 -3.121294775432571e+01 -3.121294775433973e+01 1.40190e-11 5.71909e-10 3 -1.385445322826292e+01 -1.385445322823435e+01 2.85691e-11 2.29958e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 -2.131957078991091e+01 -2.131957078993532e+01 2.44178e-11 4.45553e-10 2 3.519552259490189e+01 3.519552259492623e+01 2.43432e-11 4.57867e-10 3 -2.965259163284423e+00 -2.965259163309327e+00 2.49041e-11 1.02829e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 8.84201e-12 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 = Ba | a0 = 5.913619041442871 | (Configuration in file "config-Ba.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ba 1 -8.294434204927681e+00 -8.294434204927063e+00 6.18172e-13 7.46905e-11 2 -4.206635880115902e-01 -4.206635880120297e-01 4.39593e-13 3.11451e-12 3 -1.038159042364695e+01 -1.038159042364008e+01 6.86740e-12 1.24629e-11 ----------------------------------------------------------------------------------------------------- 2 Ba 1 -2.878241274618347e+00 -2.878241274618806e+00 4.58744e-13 1.40785e-11 2 -1.813278929108292e+01 -1.813278929108584e+01 2.91323e-12 1.37206e-11 3 -4.267173208549351e+00 -4.267173208550441e+00 1.08979e-12 1.67839e-11 ----------------------------------------------------------------------------------------------------- 3 Ba 1 2.164415559684927e+01 2.164415559685199e+01 2.72138e-12 3.35376e-11 2 -7.514069538000253e+00 -7.514069538001213e+00 9.60121e-13 1.32463e-11 3 9.032894315459412e+00 9.032894315460631e+00 1.21858e-12 8.09166e-11 ----------------------------------------------------------------------------------------------------- 4 Ba 1 -1.243826701387930e+01 -1.243826701388191e+01 2.60947e-12 1.38574e-11 2 2.141191325349219e+01 2.141191325349423e+01 2.03926e-12 1.57030e-11 3 -1.809474115881543e+01 -1.809474115882174e+01 6.30962e-12 1.11008e-10 ----------------------------------------------------------------------------------------------------- 5 Ba 1 1.213930281364616e-01 1.213930281363177e-01 1.43940e-13 9.23417e-12 2 -5.490294117108056e+00 -5.490294117114093e+00 6.03695e-12 2.00098e-11 3 -5.655322495714244e+00 -5.655322495718500e+00 4.25615e-12 1.69509e-11 ----------------------------------------------------------------------------------------------------- 6 Ba 1 5.078204057664276e+00 5.078204057659257e+00 5.01910e-12 9.31077e-12 2 -2.626584064176370e+00 -2.626584064177702e+00 1.33138e-12 4.81393e-12 3 -7.964200382437786e+00 -7.964200382437876e+00 8.97060e-14 7.73328e-11 ----------------------------------------------------------------------------------------------------- 7 Ba 1 5.444422903368777e+00 5.444422903368919e+00 1.41220e-13 3.08056e-11 2 -3.576727406646999e+00 -3.576727406648698e+00 1.69909e-12 2.12230e-12 3 -6.580677402131084e+00 -6.580677402127877e+00 3.20632e-12 1.02975e-11 ----------------------------------------------------------------------------------------------------- 8 Ba 1 -1.295457218489554e+01 -1.295457218489830e+01 2.75868e-12 8.02967e-11 2 1.074248000763386e+01 1.074248000764002e+01 6.15863e-12 1.59748e-11 3 8.479547813821256e+00 8.479547813824343e+00 3.08731e-12 5.85132e-12 ----------------------------------------------------------------------------------------------------- 9 Ba 1 -6.502196573440702e+00 -6.502196573439997e+00 7.04325e-13 4.50591e-11 2 5.980753148427762e+00 5.980753148428618e+00 8.56204e-13 4.13625e-12 3 -4.615791818812747e-02 -4.615791818979832e-02 1.67084e-12 3.36504e-11 ----------------------------------------------------------------------------------------------------- 10 Ba 1 -6.311601581813208e+00 -6.311601581812885e+00 3.22409e-13 6.58353e-11 2 3.700795466427254e+00 3.700795466424902e+00 2.35145e-12 1.38400e-11 3 1.215921255440898e-01 1.215921255469336e-01 2.84378e-12 9.47101e-12 ----------------------------------------------------------------------------------------------------- 11 Ba 1 2.466824270967467e+01 2.466824270967159e+01 3.08020e-12 3.80602e-11 2 6.460421610257056e+00 6.460421610258854e+00 1.79856e-12 1.04103e-11 3 -1.822104169726065e+01 -1.822104169725998e+01 6.67910e-13 6.00515e-11 ----------------------------------------------------------------------------------------------------- 12 Ba 1 1.142701033719987e-01 1.142701033735146e-01 1.51590e-12 4.46046e-11 2 1.443290785155431e+00 1.443290785156310e+00 8.78853e-13 3.81444e-11 3 -5.606066201500055e-01 -5.606066201521792e-01 2.17371e-12 8.56393e-12 ----------------------------------------------------------------------------------------------------- 13 Ba 1 1.002129000076225e+01 1.002129000076394e+01 1.68399e-12 6.52332e-11 2 -1.020308652879555e+00 -1.020308652875821e+00 3.73479e-12 5.15699e-12 3 -4.924307123223708e+00 -4.924307123223270e+00 4.37872e-13 7.95186e-11 ----------------------------------------------------------------------------------------------------- 14 Ba 1 2.504575127172448e+00 2.504575127172427e+00 2.08722e-14 6.59384e-12 2 3.794569370337500e+00 3.794569370335010e+00 2.48956e-12 9.34364e-12 3 -6.136616128210383e+00 -6.136616128217959e+00 7.57616e-12 2.45048e-11 ----------------------------------------------------------------------------------------------------- 15 Ba 1 5.512180617451646e+00 5.512180617446425e+00 5.22160e-12 5.11324e-11 2 -6.163293984940744e+00 -6.163293984935240e+00 5.50315e-12 2.09193e-11 3 8.678075404119312e+00 8.678075404116173e+00 3.13882e-12 3.31681e-11 ----------------------------------------------------------------------------------------------------- 16 Ba 1 -8.360438943934115e+00 -8.360438943932772e+00 1.34293e-12 1.95737e-11 2 5.933834176315550e+00 5.933834176331070e+00 1.55200e-11 2.57501e-11 3 8.028049303294187e+00 8.028049303294772e+00 5.84421e-13 2.49791e-11 ----------------------------------------------------------------------------------------------------- 17 Ba 1 -5.471487260947049e+00 -5.471487260947751e+00 7.02549e-13 2.48690e-12 2 -1.746561969188948e+01 -1.746561969189363e+01 4.14602e-12 3.90408e-11 3 1.487163880034581e+01 1.487163880034760e+01 1.78524e-12 5.67828e-10 * ----------------------------------------------------------------------------------------------------- 18 Ba 1 9.579944207181436e+00 9.579944207176826e+00 4.60965e-12 1.89946e-11 2 -1.211013790754224e+01 -1.211013790753468e+01 7.56017e-12 8.02309e-11 3 -6.466208803938887e+00 -6.466208803939999e+00 1.11200e-12 2.35199e-11 ----------------------------------------------------------------------------------------------------- 19 Ba 1 1.906662463567399e+00 1.906662463588419e+00 2.10199e-11 3.68061e-11 2 -1.016501327164149e+00 -1.016501327165310e+00 1.16063e-12 8.88378e-12 3 7.217194030469204e-01 7.217194030484338e-01 1.51346e-12 2.97259e-11 ----------------------------------------------------------------------------------------------------- 20 Ba 1 -3.833360499245534e+00 -3.833360499247903e+00 2.36877e-12 1.52629e-11 2 8.259110554893060e-01 8.259110555042742e-01 1.49682e-11 2.96261e-11 3 4.033546562935094e+00 4.033546562933308e+00 1.78613e-12 7.30420e-11 ----------------------------------------------------------------------------------------------------- 21 Ba 1 -1.070667371580747e+01 -1.070667371580606e+01 1.40510e-12 5.57350e-11 2 -2.789138734804053e+00 -2.789138734805010e+00 9.56568e-13 5.89173e-12 3 2.015435073355767e-01 2.015435073286552e-01 6.92152e-12 4.78327e-11 ----------------------------------------------------------------------------------------------------- 22 Ba 1 6.127827445747521e+00 6.127827445743768e+00 3.75344e-12 1.19726e-11 2 5.150338375513928e+00 5.150338375513495e+00 4.33431e-13 4.81899e-11 3 7.483569484293428e+00 7.483569484291501e+00 1.92646e-12 5.19949e-11 ----------------------------------------------------------------------------------------------------- 23 Ba 1 6.433055569311263e+00 6.433055569320009e+00 8.74678e-12 3.13145e-11 2 -3.039164450047503e+00 -3.039164450044628e+00 2.87503e-12 2.75513e-10 * 3 3.057137775296986e+00 3.057137775294390e+00 2.59659e-12 7.66098e-11 ----------------------------------------------------------------------------------------------------- 24 Ba 1 1.606166309338127e+00 1.606166309342306e+00 4.17866e-12 1.49321e-11 2 5.159521131845526e+00 5.159521131846301e+00 7.74492e-13 7.77893e-11 3 7.623407185010922e+00 7.623407185020591e+00 9.66960e-12 1.74696e-11 ----------------------------------------------------------------------------------------------------- 25 Ba 1 -2.909322345728219e+01 -2.909322345728620e+01 4.00391e-12 8.27107e-11 2 6.134615060642884e+00 6.134615060639546e+00 3.33777e-12 2.32703e-11 3 1.809686674258869e+01 1.809686674257582e+01 1.28786e-11 1.04837e-10 ----------------------------------------------------------------------------------------------------- 26 Ba 1 -5.431866539259950e+00 -5.431866539264068e+00 4.11848e-12 4.93952e-11 2 2.419772975662716e+01 2.419772975661942e+01 7.74136e-12 1.03594e-10 3 -2.101917029973976e+01 -2.101917029974265e+01 2.88836e-12 6.47162e-11 ----------------------------------------------------------------------------------------------------- 27 Ba 1 6.172092574952685e+00 6.172092574952464e+00 2.20268e-13 7.40581e-11 2 -1.758632116814556e+01 -1.758632116814854e+01 2.98073e-12 1.28679e-11 3 2.135910381273863e+01 2.135910381274018e+01 1.54898e-12 1.82858e-11 ----------------------------------------------------------------------------------------------------- 28 Ba 1 -7.024974448144143e+00 -7.024974448133689e+00 1.04539e-11 9.83746e-12 2 4.918395965569355e+00 4.918395965572928e+00 3.57225e-12 5.26068e-12 3 8.858497909606778e-01 8.858497909587263e-01 1.95155e-12 6.62864e-11 ----------------------------------------------------------------------------------------------------- 29 Ba 1 3.522549471507673e+00 3.522549471510817e+00 3.14415e-12 1.17000e-11 2 -1.435454600159948e+01 -1.435454600159388e+01 5.60085e-12 4.12452e-11 3 -1.566924825287789e+01 -1.566924825287988e+01 1.98597e-12 2.69580e-11 ----------------------------------------------------------------------------------------------------- 30 Ba 1 5.784522981232495e+00 5.784522981235485e+00 2.98961e-12 1.89004e-11 2 9.192226228483976e+00 9.192226228482996e+00 9.80549e-13 1.81597e-11 3 -8.517218707475569e+00 -8.517218707473958e+00 1.61116e-12 2.94662e-11 ----------------------------------------------------------------------------------------------------- 31 Ba 1 1.395508491347762e+01 1.395508491347793e+01 3.07310e-13 1.66764e-11 2 -2.092599016198022e+01 -2.092599016197540e+01 4.82103e-12 1.10560e-11 3 1.026361950347364e+01 1.026361950348416e+01 1.05267e-11 5.99591e-11 ----------------------------------------------------------------------------------------------------- 32 Ba 1 -1.089530238257280e+01 -1.089530238257736e+01 4.56346e-12 2.09823e-11 2 1.918535469380044e+01 1.918535469379032e+01 1.01217e-11 7.73888e-11 3 1.156611909209518e+01 1.156611909209441e+01 7.72715e-13 2.80167e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 3.61984e-11 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 = Be | a0 = 2.640509605407715 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 -1.354311759594727e+00 -1.354311759593005e+00 1.72218e-12 2.88214e-12 2 -2.818775341390282e+00 -2.818775341397646e+00 7.36389e-12 1.15588e-11 3 1.147609588228732e+00 1.147609588224603e+00 4.12870e-12 2.67950e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 7.057692409019719e+00 7.057692409025845e+00 6.12577e-12 9.61675e-11 2 -3.531795444767384e+00 -3.531795444769186e+00 1.80211e-12 5.20375e-11 3 1.090270065862615e+00 1.090270065865350e+00 2.73581e-12 1.73423e-11 ----------------------------------------------------------------------------------------------------- 3 Be 1 1.237823324721347e+01 1.237823324722132e+01 7.85505e-12 6.97931e-12 2 -7.482300645299651e+00 -7.482300645307675e+00 8.02469e-12 2.43565e-11 3 -1.870690503522034e+01 -1.870690503521297e+01 7.37543e-12 8.78018e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 -4.666118181560130e+00 -4.666118181560093e+00 3.64153e-14 2.10232e-11 2 -2.044437221095772e+00 -2.044437221089787e+00 5.98499e-12 3.66325e-11 3 -2.184453248027438e+01 -2.184453248033650e+01 6.21156e-11 2.08178e-10 ----------------------------------------------------------------------------------------------------- 5 Be 1 -3.619989981917760e+02 -3.619989981917205e+02 5.54792e-11 4.65579e-08 * 2 -1.636502875478078e+02 -1.636502875478143e+02 6.50857e-12 5.70651e-10 3 -4.207372997917417e+02 -4.207372997918667e+02 1.25056e-10 2.52794e-09 * ----------------------------------------------------------------------------------------------------- 6 Be 1 1.941117815468003e+02 1.941117815466527e+02 1.47594e-10 1.03975e-09 2 2.084850708729933e+02 2.084850708730461e+02 5.28075e-11 3.13094e-10 3 -3.434519787367681e+01 -3.434519787366009e+01 1.67191e-11 6.36007e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 2.008554930604544e+02 2.008554930606526e+02 1.98156e-10 3.69567e-10 2 -6.729288200191910e+01 -6.729288200202521e+01 1.06112e-10 6.96772e-10 3 4.290206134401014e+02 4.290206134400868e+02 1.46656e-11 7.33974e-09 * ----------------------------------------------------------------------------------------------------- 8 Be 1 -2.696508947184013e+01 -2.696508947182306e+01 1.70708e-11 1.27475e-10 2 -7.861139091946877e+01 -7.861139091946531e+01 3.46745e-12 1.38925e-10 3 1.112570492284554e+02 1.112570492285451e+02 8.97273e-11 8.02203e-11 ----------------------------------------------------------------------------------------------------- 9 Be 1 -1.157283095912036e+01 -1.157283095916402e+01 4.36611e-11 2.94840e-10 2 -4.057448475110782e+01 -4.057448475111853e+01 1.07150e-11 2.22400e-11 3 -4.363206090771140e+01 -4.363206090770363e+01 7.76623e-12 1.56490e-10 ----------------------------------------------------------------------------------------------------- 10 Be 1 -8.620055204595227e+00 -8.620055204601316e+00 6.08935e-12 3.71259e-11 2 9.506617754809204e+01 9.506617754809079e+01 1.25056e-12 2.15636e-10 3 -1.574845466839390e+02 -1.574845466838615e+02 7.75060e-11 6.99742e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 -1.506791363620622e+02 -1.506791363618519e+02 2.10292e-10 3.12866e-10 2 -1.722265953461718e+02 -1.722265953460183e+02 1.53562e-10 2.33484e-10 3 8.253950132053400e+01 8.253950132054912e+01 1.51203e-11 2.21263e-10 ----------------------------------------------------------------------------------------------------- 12 Be 1 -5.410622010858642e+01 -5.410622010853476e+01 5.16565e-11 9.16344e-10 2 4.282161844705391e+01 4.282161844706057e+01 6.65068e-12 7.85079e-11 3 6.916214887502075e+01 6.916214887501776e+01 2.98428e-12 1.71568e-10 ----------------------------------------------------------------------------------------------------- 13 Be 1 -1.759135447209960e+01 -1.759135447209197e+01 7.62412e-12 3.15517e-11 2 4.688458353341641e+01 4.688458353341149e+01 4.91696e-12 4.24905e-10 3 -1.311533024629983e+02 -1.311533024632018e+02 2.03471e-10 7.11111e-11 ----------------------------------------------------------------------------------------------------- 14 Be 1 7.909062689068367e+00 7.909062689068787e+00 4.20108e-13 8.32188e-11 2 6.982948537473175e+00 6.982948537473060e+00 1.14575e-13 1.94690e-09 * 3 -1.346057759334733e+01 -1.346057759334466e+01 2.66276e-12 3.02851e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 8.581274314418178e+01 8.581274314421555e+01 3.37650e-11 7.70797e-11 2 -2.312571934227162e+01 -2.312571934227913e+01 7.50688e-12 5.52376e-10 3 2.114768483361328e+01 2.114768483361050e+01 2.77467e-12 2.65885e-11 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.371168764029855e+02 1.371168764028267e+02 1.58735e-10 2.27288e-10 2 1.358533133002537e+02 1.358533133002366e+02 1.70530e-11 9.28623e-10 3 5.685849597083809e+01 5.685849597079378e+01 4.43166e-11 5.97019e-10 ----------------------------------------------------------------------------------------------------- 17 Be 1 -1.772777849184953e+01 -1.772777849183845e+01 1.10774e-11 6.52030e-11 2 -2.000978862293451e+01 -2.000978862292824e+01 6.27765e-12 3.26388e-11 3 1.977771395314335e+01 1.977771395312351e+01 1.98419e-11 3.67812e-11 ----------------------------------------------------------------------------------------------------- 18 Be 1 -2.735965490684488e+00 -2.735965490686439e+00 1.95088e-12 1.49522e-10 2 3.267928160354909e+01 3.267928160354965e+01 5.61329e-13 1.89999e-11 3 1.352965194959734e+00 1.352965194957660e+00 2.07323e-12 9.17932e-11 ----------------------------------------------------------------------------------------------------- 19 Be 1 -1.295464528387910e-01 -1.295464528379586e-01 8.32334e-13 3.25974e-11 2 -3.069810304382715e+00 -3.069810304374966e+00 7.74891e-12 3.75842e-11 3 5.575578510245769e+00 5.575578510243064e+00 2.70539e-12 7.23031e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 2.432793294745153e+00 2.432793294746628e+00 1.47482e-12 4.49774e-12 2 3.687646369105226e-01 3.687646369059264e-01 4.59621e-12 7.44793e-12 3 -2.567781272940793e+00 -2.567781272933557e+00 7.23599e-12 4.29701e-12 ----------------------------------------------------------------------------------------------------- 21 Be 1 -2.715037629058946e+02 -2.715037629059781e+02 8.35598e-11 7.74719e-10 2 -8.686300371298206e+01 -8.686300371299508e+01 1.30171e-11 4.18083e-10 3 -1.860772750075056e+02 -1.860772750075824e+02 7.67670e-11 1.48091e-09 ----------------------------------------------------------------------------------------------------- 22 Be 1 6.537879987844448e+01 6.537879987842855e+01 1.59304e-11 1.36808e-10 2 -1.262309606281921e+02 -1.262309606281925e+02 3.69482e-13 1.92927e-10 3 -2.484325988922284e+02 -2.484325988925027e+02 2.74298e-10 6.60179e-10 ----------------------------------------------------------------------------------------------------- 23 Be 1 1.837318176001034e+02 1.837318176001521e+02 4.87148e-11 9.66878e-10 2 -4.866037204832526e+01 -4.866037204833461e+01 9.34364e-12 2.58623e-10 3 2.133347732738240e+02 2.133347732738422e+02 1.81899e-11 1.25337e-09 ----------------------------------------------------------------------------------------------------- 24 Be 1 -6.286399984632054e+01 -6.286399984636236e+01 4.18225e-11 6.31914e-10 2 -2.537788236379488e+01 -2.537788236378544e+01 9.43956e-12 1.28079e-10 3 2.396784301942602e+01 2.396784301942339e+01 2.63611e-12 4.61924e-11 ----------------------------------------------------------------------------------------------------- 25 Be 1 -2.709161071873648e+01 -2.709161071871796e+01 1.85203e-11 1.65691e-10 2 5.187408239862314e+00 5.187408239856666e+00 5.64793e-12 4.33475e-11 3 -1.996913314889240e+01 -1.996913314889588e+01 3.47455e-12 8.18545e-12 ----------------------------------------------------------------------------------------------------- 26 Be 1 4.178402470573737e+00 4.178402470565275e+00 8.46256e-12 2.99893e-11 2 2.539434610179913e+01 2.539434610178243e+01 1.66978e-11 2.96829e-11 3 -1.628193508196928e+01 -1.628193508196731e+01 1.97176e-12 7.99965e-11 ----------------------------------------------------------------------------------------------------- 27 Be 1 6.516861706269189e+01 6.516861706275225e+01 6.03535e-11 9.70601e-11 2 -5.837646510225269e+01 -5.837646510225353e+01 8.31335e-13 4.68035e-11 3 2.933108124694326e+01 2.933108124696312e+01 1.98668e-11 1.14653e-09 ----------------------------------------------------------------------------------------------------- 28 Be 1 -4.006361879368787e+01 -4.006361879368494e+01 2.92744e-12 7.06706e-11 2 3.896756629468840e+01 3.896756629470051e+01 1.21148e-11 2.06839e-11 3 1.761987550168584e+01 1.761987550169146e+01 5.61329e-12 1.14174e-10 ----------------------------------------------------------------------------------------------------- 29 Be 1 -1.729238920956395e+02 -1.729238920955536e+02 8.59188e-11 1.99756e-09 * 2 -1.625454190493355e+02 -1.625454190494511e+02 1.15534e-10 4.07965e-10 3 1.720957938363540e+01 1.720957938363152e+01 3.87601e-12 1.29031e-10 ----------------------------------------------------------------------------------------------------- 30 Be 1 1.606183128997272e+02 1.606183128998343e+02 1.07036e-10 4.05834e-10 2 1.711559486857383e+02 1.711559486858290e+02 9.06937e-11 8.10047e-10 3 -1.712137334837293e+01 -1.712137334838192e+01 8.98126e-12 8.76241e-11 ----------------------------------------------------------------------------------------------------- 31 Be 1 1.034039062767120e+02 1.034039062768466e+02 1.34563e-10 7.05285e-10 2 2.744898985335919e+02 2.744898985335932e+02 1.30740e-12 1.01511e-09 3 2.216723577441619e+02 2.216723577442844e+02 1.22498e-10 5.27120e-09 * ----------------------------------------------------------------------------------------------------- 32 Be 1 2.439757524164953e+00 2.439757524146017e+00 1.89369e-11 2.04916e-11 2 8.155444058077855e+00 8.155444058082239e+00 4.38405e-12 7.41647e-11 3 9.749378430139018e+00 9.749378430144569e+00 5.55112e-12 6.05560e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.24638e-11 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 = Bh | a0 = 3.8782310485839844 | (Configuration in file "config-Bh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bh 1 6.352404275995406e+00 6.352404275999788e+00 4.38227e-12 5.72289e-11 2 1.386893110649465e+00 1.386893110649649e+00 1.84741e-13 1.29036e-09 * 3 1.196601073621113e+00 1.196601073607622e+00 1.34912e-11 1.15731e-10 ----------------------------------------------------------------------------------------------------- 2 Bh 1 -5.933801693819960e+01 -5.933801693808978e+01 1.09821e-10 2.69310e-10 2 4.118997733942503e+00 4.118997733947424e+00 4.92051e-12 8.28848e-12 3 -4.865068030646000e+01 -4.865068030646118e+01 1.17240e-12 8.60183e-11 ----------------------------------------------------------------------------------------------------- 3 Bh 1 -5.234728746650777e+01 -5.234728746650938e+01 1.61293e-12 1.63467e-10 2 -6.433856178054016e+01 -6.433856178055613e+01 1.59730e-11 2.07621e-11 3 1.201767453095773e+01 1.201767453095572e+01 2.01617e-12 4.48033e-11 ----------------------------------------------------------------------------------------------------- 4 Bh 1 -1.171618107784764e+01 -1.171618107786234e+01 1.47029e-11 8.07141e-11 2 3.747975589843407e+01 3.747975589842933e+01 4.73932e-12 1.18597e-10 3 -3.679361367202971e+00 -3.679361367201261e+00 1.71063e-12 4.55582e-11 ----------------------------------------------------------------------------------------------------- 5 Bh 1 1.450709076726407e+01 1.450709076726553e+01 1.46549e-12 2.19817e-10 2 -4.298141599471848e+01 -4.298141599474080e+01 2.23181e-11 1.14795e-10 3 -4.661654363047394e+01 -4.661654363048478e+01 1.08429e-11 8.72333e-11 ----------------------------------------------------------------------------------------------------- 6 Bh 1 -1.734390064948842e+01 -1.734390064949488e+01 6.45883e-12 9.76179e-11 2 2.337483280037710e+02 2.337483280038037e+02 3.27702e-11 4.74614e-10 3 -2.190345426629670e+02 -2.190345426630072e+02 4.01883e-11 7.07587e-10 ----------------------------------------------------------------------------------------------------- 7 Bh 1 2.072813783939792e+01 2.072813783939549e+01 2.43361e-12 2.11418e-10 2 -2.335299508112657e+02 -2.335299508113620e+02 9.62928e-11 4.33715e-10 3 2.168287574283020e+02 2.168287574282419e+02 6.00551e-11 5.87335e-10 ----------------------------------------------------------------------------------------------------- 8 Bh 1 8.572232660844013e+01 8.572232660849075e+01 5.06191e-11 8.10445e-11 2 8.756455051318953e+01 8.756455051315828e+01 3.12497e-11 4.18851e-10 3 8.270969480775490e+01 8.270969480775192e+01 2.98428e-12 2.98996e-11 ----------------------------------------------------------------------------------------------------- 9 Bh 1 8.139643700676267e+00 8.139643700682809e+00 6.54232e-12 4.77858e-11 2 -6.999316492680961e+00 -6.999316492687964e+00 7.00240e-12 2.92149e-11 3 7.769502793919967e+00 7.769502793918599e+00 1.36868e-12 2.43032e-11 ----------------------------------------------------------------------------------------------------- 10 Bh 1 8.157221894454244e+00 8.157221894438573e+00 1.56710e-11 2.59245e-10 2 9.413002606244167e+00 9.413002606228291e+00 1.58753e-11 5.71010e-11 3 -1.551610287268672e+01 -1.551610287268709e+01 3.65930e-13 5.15321e-11 ----------------------------------------------------------------------------------------------------- 11 Bh 1 -5.711228505529795e+01 -5.711228505531004e+01 1.20863e-11 1.04023e-10 2 -1.248035000796533e+02 -1.248035000795079e+02 1.45377e-10 2.29321e-10 3 -3.762701760584125e+01 -3.762701760583529e+01 5.95435e-12 1.67219e-10 ----------------------------------------------------------------------------------------------------- 12 Bh 1 -2.332827226351099e+01 -2.332827226354496e+01 3.39710e-11 7.13598e-11 2 -3.843205901781084e+00 -3.843205901834803e+00 5.37184e-11 4.77076e-11 3 1.395254092060535e+01 1.395254092060450e+01 8.54428e-13 4.75922e-11 ----------------------------------------------------------------------------------------------------- 13 Bh 1 4.370779825336435e+01 4.370779825338105e+01 1.66978e-11 4.98652e-10 2 -2.954172963932232e+01 -2.954172963932420e+01 1.87583e-12 2.42093e-10 3 -5.273320399071794e+01 -5.273320399073664e+01 1.87015e-11 3.28065e-10 ----------------------------------------------------------------------------------------------------- 14 Bh 1 -6.237701048442065e+00 -6.237701048440808e+00 1.25677e-12 8.68194e-11 2 4.136794272827168e-01 4.136794272898578e-01 7.14101e-12 1.08294e-11 3 8.371754220632029e-01 8.371754220665717e-01 3.36875e-12 4.54011e-11 ----------------------------------------------------------------------------------------------------- 15 Bh 1 -6.867195786855127e+00 -6.867195786833663e+00 2.14646e-11 7.01963e-11 2 -2.267806235514079e+00 -2.267806235504759e+00 9.31921e-12 6.61751e-11 3 1.865083038601142e+01 1.865083038602361e+01 1.21965e-11 1.01089e-10 ----------------------------------------------------------------------------------------------------- 16 Bh 1 5.353187383293795e+01 5.353187383288333e+01 5.46123e-11 4.41105e-11 2 7.181317215782425e+01 7.181317215781925e+01 5.00222e-12 1.51857e-10 3 2.891898894493717e+01 2.891898894493252e+01 4.65050e-12 2.87859e-10 ----------------------------------------------------------------------------------------------------- 17 Bh 1 -9.861080764941688e+01 -9.861080764940645e+01 1.04308e-11 2.99664e-10 2 -1.557905447794435e+01 -1.557905447792131e+01 2.30411e-11 1.41569e-10 3 -8.608383425050692e+01 -8.608383425052014e+01 1.32161e-11 2.92246e-10 ----------------------------------------------------------------------------------------------------- 18 Bh 1 -1.142485252492463e+02 -1.142485252491927e+02 5.36033e-11 1.03086e-10 2 1.163230268709951e+02 1.163230268709698e+02 2.53380e-11 1.26974e-10 3 -2.288928045302096e+02 -2.288928045300927e+02 1.16870e-10 5.51665e-10 ----------------------------------------------------------------------------------------------------- 19 Bh 1 7.663340607159640e+01 7.663340607162094e+01 2.45421e-11 2.20339e-10 2 -1.297900052421926e+02 -1.297900052421866e+02 6.08225e-12 5.71504e-10 3 1.936951569902134e+02 1.936951569900873e+02 1.26136e-10 1.54785e-10 ----------------------------------------------------------------------------------------------------- 20 Bh 1 -4.677179381964370e+01 -4.677179381964821e+01 4.51195e-12 8.44338e-11 2 2.722375770709789e+01 2.722375770711073e+01 1.28431e-11 4.08349e-11 3 1.260339890117540e+01 1.260339890114157e+01 3.38343e-11 6.18847e-11 ----------------------------------------------------------------------------------------------------- 21 Bh 1 8.023827049475931e+01 8.023827049475177e+01 7.53175e-12 8.17550e-11 2 -6.965520606998894e+01 -6.965520607000347e+01 1.45377e-11 3.09356e-10 3 -3.718332725349951e+01 -3.718332725348350e+01 1.60085e-11 1.67333e-11 ----------------------------------------------------------------------------------------------------- 22 Bh 1 4.632455524887151e+01 4.632455524888513e+01 1.36211e-11 1.18641e-09 * 2 -2.399954475535112e+01 -2.399954475534717e+01 3.94706e-12 1.94269e-10 3 -4.013746611688116e+01 -4.013746611686157e+01 1.95897e-11 2.32546e-10 ----------------------------------------------------------------------------------------------------- 23 Bh 1 -5.404940041222685e+00 -5.404940041230850e+00 8.16502e-12 6.85594e-11 2 4.809427957566556e+00 4.809427957557281e+00 9.27525e-12 1.09404e-10 3 -4.290503605649742e+00 -4.290503605645701e+00 4.04121e-12 4.48281e-11 ----------------------------------------------------------------------------------------------------- 24 Bh 1 1.135609539301352e+02 1.135609539301369e+02 1.73372e-12 1.94802e-10 2 -5.313190498047744e+01 -5.313190498048951e+01 1.20650e-11 5.34612e-11 3 1.564661742664465e+02 1.564661742665183e+02 7.17648e-11 8.40430e-10 ----------------------------------------------------------------------------------------------------- 25 Bh 1 -5.759139201269664e+01 -5.759139201269885e+01 2.20979e-12 9.97247e-11 2 -1.461441490680915e+02 -1.461441490681264e+02 3.48450e-11 7.44365e-11 3 -6.598959368859707e+01 -6.598959368861662e+01 1.95541e-11 1.02503e-10 ----------------------------------------------------------------------------------------------------- 26 Bh 1 6.687864040646490e+01 6.687864040648179e+01 1.68967e-11 4.14673e-11 2 1.193923102104658e+02 1.193923102105813e+02 1.15492e-10 6.38096e-10 3 6.769995907162982e+01 6.769995907160403e+01 2.57927e-11 1.11669e-10 ----------------------------------------------------------------------------------------------------- 27 Bh 1 -4.935369077725660e+01 -4.935369077724063e+01 1.59659e-11 1.16351e-10 2 1.049906007443520e+02 1.049906007443906e+02 3.86251e-11 1.53491e-10 3 5.314802799563211e+01 5.314802799564917e+01 1.70672e-11 3.54348e-11 ----------------------------------------------------------------------------------------------------- 28 Bh 1 -4.296739004087012e+00 -4.296739004084396e+00 2.61569e-12 6.11520e-11 2 7.663087620306470e+01 7.663087620310618e+01 4.14815e-11 2.65244e-09 * 3 7.798429932118086e+01 7.798429932116328e+01 1.75788e-11 5.18924e-10 ----------------------------------------------------------------------------------------------------- 29 Bh 1 -7.116720460222643e+01 -7.116720460220780e+01 1.86304e-11 1.44912e-09 * 2 1.713992304367872e+01 1.713992304368330e+01 4.57590e-12 1.57002e-10 3 -1.007529336388053e+02 -1.007529336387539e+02 5.13722e-11 1.05956e-10 ----------------------------------------------------------------------------------------------------- 30 Bh 1 3.057576182936005e+01 3.057576182933655e+01 2.35048e-11 6.97824e-11 2 5.256870638624062e+01 5.256870638621747e+01 2.31495e-11 2.56108e-10 3 -4.591730848281832e+01 -4.591730848283972e+01 2.14015e-11 1.86454e-10 ----------------------------------------------------------------------------------------------------- 31 Bh 1 3.819194832059483e+01 3.819194832061093e+01 1.61080e-11 6.59838e-10 2 -2.676202048342672e+01 -2.676202048341696e+01 9.75930e-12 6.91429e-11 3 7.957989087854985e+01 7.957989087866471e+01 1.14866e-10 2.55412e-10 ----------------------------------------------------------------------------------------------------- 32 Bh 1 -1.151410003236672e+01 -1.151410003236847e+01 1.74794e-12 8.00782e-12 2 8.350363438149742e+00 8.350363438153419e+00 3.67706e-12 6.18776e-11 3 9.046550270316589e+00 9.046550270302090e+00 1.44986e-11 1.40652e-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 = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 1.72622e-11 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 = Bi | a0 = 4.070774078369141 | (Configuration in file "config-Bi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bi 1 -1.080232597347563e+01 -1.080232597348586e+01 1.02283e-11 2.78675e-11 2 -6.923907905353860e+00 -6.923907905353646e+00 2.14051e-13 3.12266e-11 3 -1.618311391120537e+01 -1.618311391120938e+01 4.01457e-12 1.74794e-11 ----------------------------------------------------------------------------------------------------- 2 Bi 1 2.429510115691681e+00 2.429510115690678e+00 1.00320e-12 2.38840e-11 2 -3.183356055360460e+01 -3.183356055361526e+01 1.06581e-11 2.62474e-11 3 1.179598579005776e+00 1.179598579005457e+00 3.18856e-13 6.68532e-12 ----------------------------------------------------------------------------------------------------- 3 Bi 1 3.626311252640458e+01 3.626311252638652e+01 1.80549e-11 2.04778e-11 2 -5.739540402818039e+01 -5.739540402817810e+01 2.28795e-12 4.77037e-10 * 3 -7.293241496584508e+01 -7.293241496583211e+01 1.29745e-11 3.00176e-10 ----------------------------------------------------------------------------------------------------- 4 Bi 1 -6.041061382856320e+01 -6.041061382860472e+01 4.15241e-11 1.26541e-10 2 3.725036643432180e+01 3.725036643430271e+01 1.90923e-11 3.91509e-11 3 -4.844539645571125e+01 -4.844539645572635e+01 1.50990e-11 4.89706e-11 ----------------------------------------------------------------------------------------------------- 5 Bi 1 -1.060964205086086e+01 -1.060964205087003e+01 9.17311e-12 2.50306e-11 2 3.600278174289604e+00 3.600278174302827e+00 1.32223e-11 2.48193e-11 3 -7.592512949376160e+00 -7.592512949377599e+00 1.43885e-12 3.06626e-11 ----------------------------------------------------------------------------------------------------- 6 Bi 1 -1.910128593478125e-01 -1.910128593463396e-01 1.47293e-12 3.62762e-11 2 -2.030040900981363e+01 -2.030040900981455e+01 9.20153e-13 8.54641e-11 3 -2.530938407725681e+01 -2.530938407728437e+01 2.75584e-11 2.99138e-11 ----------------------------------------------------------------------------------------------------- 7 Bi 1 3.409733827670195e+01 3.409733827672267e+01 2.07123e-11 6.13340e-11 2 8.591051284029033e-01 8.591051284032211e-01 3.17746e-13 7.70417e-12 3 -1.576807418506333e+01 -1.576807418506506e+01 1.73017e-12 9.67049e-12 ----------------------------------------------------------------------------------------------------- 8 Bi 1 -8.078287603805901e+00 -8.078287603792978e+00 1.29230e-11 1.47011e-11 2 -6.182834557566191e+01 -6.182834557569258e+01 3.06741e-11 1.91733e-10 3 -5.434767773333358e+01 -5.434767773333250e+01 1.08002e-12 8.25153e-11 ----------------------------------------------------------------------------------------------------- 9 Bi 1 -1.838411683537792e+01 -1.838411683536811e+01 9.81260e-12 2.06856e-09 * 2 9.345801986600341e+00 9.345801986611134e+00 1.07931e-11 5.04219e-11 3 4.513435581735756e+00 4.513435581732435e+00 3.32090e-12 2.18083e-11 ----------------------------------------------------------------------------------------------------- 10 Bi 1 -8.708502889529976e+00 -8.708502889533134e+00 3.15836e-12 2.47393e-11 2 1.462152021456891e+01 1.462152021456680e+01 2.10498e-12 2.04388e-11 3 -2.228045532912766e+00 -2.228045532911367e+00 1.39888e-12 2.16285e-11 ----------------------------------------------------------------------------------------------------- 11 Bi 1 -3.370310498683472e+01 -3.370310498682145e+01 1.32658e-11 5.39018e-11 2 8.840316143724056e+00 8.840316143731236e+00 7.18003e-12 1.63180e-10 3 -1.639671608873060e+01 -1.639671608873743e+01 6.83187e-12 1.37909e-10 ----------------------------------------------------------------------------------------------------- 12 Bi 1 7.216367342693928e-01 7.216367342728537e-01 3.46090e-12 2.10126e-11 2 -1.654955952962800e+00 -1.654955952964022e+00 1.22169e-12 5.70011e-12 3 1.730167426095593e+00 1.730167426091106e+00 4.48730e-12 3.60718e-11 ----------------------------------------------------------------------------------------------------- 13 Bi 1 3.194312884317220e+01 3.194312884318317e+01 1.09743e-11 1.70912e-09 * 2 6.116526880783448e+00 6.116526880741787e+00 4.16618e-11 3.68923e-11 3 -2.399486820393026e-01 -2.399486820378188e-01 1.48381e-12 8.80993e-12 ----------------------------------------------------------------------------------------------------- 14 Bi 1 -1.088524145286287e+00 -1.088524145280341e+00 5.94547e-12 4.68590e-11 2 1.001606509964554e+01 1.001606509964416e+01 1.37668e-12 3.15090e-11 3 -1.058545021850260e+01 -1.058545021849645e+01 6.14619e-12 6.32081e-11 ----------------------------------------------------------------------------------------------------- 15 Bi 1 2.261018293428634e+01 2.261018293430969e+01 2.33520e-11 8.96172e-11 2 3.499657432447761e+01 3.499657432448807e+01 1.04663e-11 7.68239e-11 3 4.266818598533789e+00 4.266818598539095e+00 5.30687e-12 2.50164e-11 ----------------------------------------------------------------------------------------------------- 16 Bi 1 1.144467011174088e+01 1.144467011173865e+01 2.23288e-12 1.20716e-10 2 2.448601768353312e+00 2.448601768354857e+00 1.54499e-12 3.10125e-11 3 7.259492582792780e-01 7.259492582763989e-01 2.87914e-12 1.13345e-11 ----------------------------------------------------------------------------------------------------- 17 Bi 1 -2.542443354423639e+01 -2.542443354423817e+01 1.77991e-12 5.60973e-12 2 -3.276809643432746e+01 -3.276809643431750e+01 9.96181e-12 7.06635e-11 3 2.186535904359291e+01 2.186535904359629e+01 3.37863e-12 1.16458e-11 ----------------------------------------------------------------------------------------------------- 18 Bi 1 6.972744214500253e+01 6.972744214494492e+01 5.76108e-11 1.33241e-10 2 6.330491915627812e+01 6.330491915624992e+01 2.82014e-11 1.18433e-10 3 1.183673014362921e+02 1.183673014362454e+02 4.66684e-11 9.25695e-11 ----------------------------------------------------------------------------------------------------- 19 Bi 1 -4.026926046393841e+00 -4.026926046387825e+00 6.01652e-12 2.11653e-11 2 -6.635316925618404e-01 -6.635316925585925e-01 3.24796e-12 2.18412e-11 3 -4.562544476967799e+00 -4.562544476962565e+00 5.23315e-12 1.70237e-11 ----------------------------------------------------------------------------------------------------- 20 Bi 1 -1.320100912663096e+01 -1.320100912664073e+01 9.77174e-12 1.01547e-10 2 -1.149324400230240e+01 -1.149324400229153e+01 1.08713e-11 7.68878e-11 3 -6.539117891249711e-01 -6.539117891235425e-01 1.42852e-12 5.08175e-11 ----------------------------------------------------------------------------------------------------- 21 Bi 1 -3.045820375702883e+01 -3.045820375702665e+01 2.17781e-12 7.49303e-11 2 -2.010168743696977e+00 -2.010168743693423e+00 3.55316e-12 9.83214e-11 3 2.452684211815047e+01 2.452684211812410e+01 2.63753e-11 3.21009e-10 ----------------------------------------------------------------------------------------------------- 22 Bi 1 1.547758608064873e+02 1.547758608065019e+02 1.46656e-11 2.65374e-10 2 -1.484392500513184e+02 -1.484392500514157e+02 9.73159e-11 4.99995e-10 * 3 2.597910041915922e+01 2.597910041914190e+01 1.73266e-11 6.91678e-11 ----------------------------------------------------------------------------------------------------- 23 Bi 1 2.819450446607230e+01 2.819450446607014e+01 2.16360e-12 2.29274e-10 2 -2.137352710755858e+01 -2.137352710755884e+01 2.62901e-13 2.31211e-11 3 1.914328579724277e+00 1.914328579718983e+00 5.29377e-12 1.10136e-11 ----------------------------------------------------------------------------------------------------- 24 Bi 1 -3.428388103941545e+01 -3.428388103944879e+01 3.33316e-11 1.50919e-11 2 2.994706620819937e+01 2.994706620820874e+01 9.36851e-12 2.46274e-10 3 3.967047898059532e+00 3.967047898067673e+00 8.14149e-12 2.13584e-10 ----------------------------------------------------------------------------------------------------- 25 Bi 1 -1.046206304436765e+01 -1.046206304440609e+01 3.84404e-11 1.21378e-11 2 -1.918772573420848e+01 -1.918772573422998e+01 2.15010e-11 3.05640e-11 3 -4.140312318744560e+00 -4.140312318739934e+00 4.62652e-12 3.35376e-11 ----------------------------------------------------------------------------------------------------- 26 Bi 1 -3.099220670408189e+01 -3.099220670410232e+01 2.04210e-11 1.61815e-10 2 7.827044521832154e+00 7.827044521831525e+00 6.28830e-13 2.58256e-11 3 -3.527541778626986e+01 -3.527541778625971e+01 1.01537e-11 6.65352e-11 ----------------------------------------------------------------------------------------------------- 27 Bi 1 1.233008008957377e+01 1.233008008957708e+01 3.30935e-12 4.64162e-11 2 9.595664306791264e+00 9.595664306795719e+00 4.45510e-12 6.26912e-11 3 -3.039916066669564e+00 -3.039916066683152e+00 1.35882e-11 4.45022e-11 ----------------------------------------------------------------------------------------------------- 28 Bi 1 3.027102463543351e+00 3.027102463542832e+00 5.19140e-13 1.06888e-11 2 2.510198584801081e+00 2.510198584798640e+00 2.44116e-12 2.00044e-10 3 4.160405593876273e+00 4.160405593886110e+00 9.83658e-12 2.78444e-11 ----------------------------------------------------------------------------------------------------- 29 Bi 1 -1.461007366885761e+02 -1.461007366885417e+02 3.43618e-11 3.06670e-10 2 1.670887901162492e+02 1.670887901163245e+02 7.53744e-11 5.40086e-09 * 3 6.423908155949891e+01 6.423908155954982e+01 5.09033e-11 2.50344e-09 * ----------------------------------------------------------------------------------------------------- 30 Bi 1 1.000995173699598e+00 1.000995173698660e+00 9.37472e-13 5.01903e-11 2 1.055379505662430e+01 1.055379505663064e+01 6.33804e-12 1.55626e-09 * 3 -6.294734374787798e+00 -6.294734374786001e+00 1.79678e-12 9.30456e-12 ----------------------------------------------------------------------------------------------------- 31 Bi 1 -3.724447200542013e+00 -3.724447200544487e+00 2.47402e-12 2.72240e-11 2 -5.351404764210373e+00 -5.351404764199669e+00 1.07034e-11 7.87121e-11 3 7.728215256376188e+00 7.728215256374754e+00 1.43441e-12 4.07470e-11 ----------------------------------------------------------------------------------------------------- 32 Bi 1 4.208447363770959e+01 4.208447363766771e+01 4.18865e-11 8.00426e-11 2 2.300897449818645e+00 2.300897449813308e+00 5.33662e-12 2.65805e-11 3 3.883192026416135e+01 3.883192026406987e+01 9.14753e-11 1.52561e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 7.71117e-12 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 = Bk | a0 = 4.620880126953125 | (Configuration in file "config-Bk.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bk 1 -3.286830568862574e+00 -3.286830568866129e+00 3.55449e-12 3.94218e-12 2 -2.321679144680169e+01 -2.321679144680618e+01 4.48708e-12 8.66933e-11 3 -1.927890473292770e+01 -1.927890473291992e+01 7.78044e-12 3.40705e-12 ----------------------------------------------------------------------------------------------------- 2 Bk 1 -6.815760731770141e+00 -6.815760731760334e+00 9.80727e-12 5.76046e-11 2 1.139578303839543e+01 1.139578303839990e+01 4.47820e-12 1.96021e-11 3 -8.822221327190402e+00 -8.822221327192533e+00 2.13163e-12 1.06652e-11 ----------------------------------------------------------------------------------------------------- 3 Bk 1 -3.622860482260911e+00 -3.622860482258746e+00 2.16493e-12 2.33862e-11 2 -2.111866720701610e+01 -2.111866720703562e+01 1.95222e-11 2.41478e-11 3 -1.035777898937397e+01 -1.035777898937246e+01 1.51168e-12 3.25599e-10 * ----------------------------------------------------------------------------------------------------- 4 Bk 1 -2.431053516586246e+00 -2.431053516584452e+00 1.79412e-12 1.53042e-11 2 2.832951615532188e+01 2.832951615530128e+01 2.05951e-11 3.04610e-11 3 2.015202385058673e+01 2.015202385056585e+01 2.08722e-11 6.96723e-11 ----------------------------------------------------------------------------------------------------- 5 Bk 1 -1.538295601948980e+01 -1.538295601947206e+01 1.77369e-11 1.61613e-11 2 -2.167204720456404e+01 -2.167204720454920e+01 1.48468e-11 3.88560e-11 3 -1.479958180329717e+01 -1.479958180330853e+01 1.13562e-11 1.90692e-11 ----------------------------------------------------------------------------------------------------- 6 Bk 1 1.040712269487570e+01 1.040712269488165e+01 5.95257e-12 1.63217e-10 * 2 2.857269218874096e+01 2.857269218874990e+01 8.94929e-12 1.90319e-11 3 -1.848913353397820e+01 -1.848913353397842e+01 2.20268e-13 2.38991e-11 ----------------------------------------------------------------------------------------------------- 7 Bk 1 1.311080035987882e+01 1.311080035988022e+01 1.39089e-12 4.23004e-11 2 -1.733453081029596e+01 -1.733453081029390e+01 2.05702e-12 1.54898e-12 3 2.887637432129516e+01 2.887637432126684e+01 2.83116e-11 4.07532e-11 ----------------------------------------------------------------------------------------------------- 8 Bk 1 9.341725698430892e+00 9.341725698439371e+00 8.47855e-12 2.53788e-11 2 1.071921220342315e+01 1.071921220342291e+01 2.41585e-13 3.68949e-12 3 7.009217535588278e+00 7.009217535590770e+00 2.49134e-12 4.50049e-11 ----------------------------------------------------------------------------------------------------- 9 Bk 1 1.636550002090956e+00 1.636550002089991e+00 9.65006e-13 2.39431e-12 2 2.682603623482294e-01 2.682603623525999e-01 4.37050e-12 1.93479e-11 3 6.476563277573348e-01 6.476563277558925e-01 1.44229e-12 2.66606e-10 * ----------------------------------------------------------------------------------------------------- 10 Bk 1 -1.682837725029252e+01 -1.682837725030057e+01 8.04690e-12 6.58240e-10 * 2 2.150609683519008e+00 2.150609683521875e+00 2.86660e-12 3.94884e-12 3 -1.320352303610514e+01 -1.320352303611372e+01 8.57092e-12 3.67439e-11 ----------------------------------------------------------------------------------------------------- 11 Bk 1 -8.331799153590744e+00 -8.331799153596208e+00 5.46407e-12 1.36531e-11 2 -2.185236571855140e+00 -2.185236571855401e+00 2.60680e-13 2.18492e-11 3 -1.407071557039238e+01 -1.407071557039713e+01 4.74820e-12 2.51461e-11 ----------------------------------------------------------------------------------------------------- 12 Bk 1 -9.570598824859022e-02 -9.570598824691896e-02 1.67126e-12 3.01224e-11 2 -1.743288765594704e+00 -1.743288765593422e+00 1.28231e-12 4.11648e-12 3 -1.500736491561025e+00 -1.500736491557761e+00 3.26428e-12 9.21330e-12 ----------------------------------------------------------------------------------------------------- 13 Bk 1 -1.354428008366680e+00 -1.354428008365065e+00 1.61404e-12 6.89671e-12 2 -7.953351502795719e+00 -7.953351502792146e+00 3.57314e-12 2.27462e-12 3 -1.373704032816992e+00 -1.373704032817044e+00 5.19584e-14 4.49885e-12 ----------------------------------------------------------------------------------------------------- 14 Bk 1 7.595717780404081e+00 7.595717780406875e+00 2.79421e-12 2.16192e-11 2 2.434540659443873e+00 2.434540659442078e+00 1.79545e-12 2.17870e-11 3 -4.497060707829856e+00 -4.497060707824374e+00 5.48273e-12 4.11671e-12 ----------------------------------------------------------------------------------------------------- 15 Bk 1 4.736309503745195e+00 4.736309503742036e+00 3.15925e-12 2.11982e-11 2 2.213731701553344e+00 2.213731701554941e+00 1.59650e-12 3.46145e-11 3 -4.615358350107315e+00 -4.615358350108759e+00 1.44418e-12 1.27294e-11 ----------------------------------------------------------------------------------------------------- 16 Bk 1 1.254091691884261e+01 1.254091691884229e+01 3.19744e-13 6.98837e-11 2 3.321102121868998e+00 3.321102121867295e+00 1.70264e-12 1.56319e-12 3 1.940277263641672e+01 1.940277263642387e+01 7.14806e-12 4.92602e-10 * ----------------------------------------------------------------------------------------------------- 17 Bk 1 -2.157801768776392e+00 -2.157801768777393e+00 1.00098e-12 1.66893e-11 2 -2.913860096502952e+00 -2.913860096503006e+00 5.37348e-14 2.23848e-11 3 6.744838483921693e+00 6.744838483918885e+00 2.80753e-12 1.60298e-11 ----------------------------------------------------------------------------------------------------- 18 Bk 1 -1.182715538206878e+01 -1.182715538207429e+01 5.50671e-12 3.02425e-11 2 2.043186370688482e+01 2.043186370686042e+01 2.44036e-11 3.99041e-11 3 1.087873242763498e+01 1.087873242763768e+01 2.70184e-12 1.44968e-11 ----------------------------------------------------------------------------------------------------- 19 Bk 1 -5.666918624755001e+00 -5.666918624756747e+00 1.74527e-12 1.82130e-11 2 -1.080916245705556e+00 -1.080916245704739e+00 8.17568e-13 3.87024e-13 3 7.706465501044549e+00 7.706465501048885e+00 4.33609e-12 1.15783e-11 ----------------------------------------------------------------------------------------------------- 20 Bk 1 -1.492028893248803e+01 -1.492028893250073e+01 1.26992e-11 1.47971e-11 2 -3.321104938370227e+01 -3.321104938371157e+01 9.29390e-12 6.50289e-11 3 1.864743257462240e+01 1.864743257462974e+01 7.34701e-12 2.30944e-10 * ----------------------------------------------------------------------------------------------------- 21 Bk 1 1.474009538826119e+01 1.474009538824968e+01 1.15090e-11 3.42606e-11 2 -6.691196130941179e+00 -6.691196130940501e+00 6.78568e-13 2.34675e-11 3 -4.142061919387967e+00 -4.142061919384789e+00 3.17790e-12 3.42304e-12 ----------------------------------------------------------------------------------------------------- 22 Bk 1 2.095006811891106e+00 2.095006811890324e+00 7.82929e-13 5.57314e-11 2 -5.250394754029232e+00 -5.250394754025848e+00 3.38396e-12 2.64322e-11 3 -8.828201244192156e+00 -8.828201244192192e+00 3.55271e-14 3.21361e-11 ----------------------------------------------------------------------------------------------------- 23 Bk 1 -5.981152946697935e-01 -5.981152946713381e-01 1.54454e-12 2.26491e-11 2 -3.086893791093900e-01 -3.086893791103720e-01 9.81992e-13 3.67817e-11 3 9.437320009563214e-01 9.437320009586643e-01 2.34290e-12 9.25970e-12 ----------------------------------------------------------------------------------------------------- 24 Bk 1 -1.185373227044390e+01 -1.185373227044451e+01 6.14619e-13 3.51541e-11 2 -7.956126252171456e+00 -7.956126252177595e+00 6.13820e-12 1.85656e-11 3 4.355041913365594e+00 4.355041913366207e+00 6.12843e-13 1.49862e-11 ----------------------------------------------------------------------------------------------------- 25 Bk 1 -9.148485638922033e+00 -9.148485638912057e+00 9.97602e-12 1.87264e-11 2 7.745372880039222e+00 7.745372880023123e+00 1.60982e-11 5.34630e-11 3 -4.368115728242483e+01 -4.368115728239709e+01 2.77396e-11 7.02869e-11 ----------------------------------------------------------------------------------------------------- 26 Bk 1 -5.568872648731804e+00 -5.568872648736218e+00 4.41425e-12 2.25322e-11 2 5.738677137468191e+00 5.738677137470355e+00 2.16449e-12 5.56737e-11 3 6.985777455037010e+00 6.985777455038905e+00 1.89537e-12 4.51026e-11 ----------------------------------------------------------------------------------------------------- 27 Bk 1 4.272092253864840e+01 4.272092253862473e+01 2.36611e-11 8.35172e-11 2 2.505281929067873e+00 2.505281929068458e+00 5.84421e-13 7.91811e-12 3 1.117417160633318e+01 1.117417160634090e+01 7.72715e-12 4.48583e-11 ----------------------------------------------------------------------------------------------------- 28 Bk 1 -1.406946397341396e+01 -1.406946397345663e+01 4.26681e-11 6.61693e-11 2 2.235408410119182e+01 2.235408410119440e+01 2.57216e-12 3.40705e-11 3 8.989471199869298e+00 8.989471199859983e+00 9.31522e-12 3.67351e-11 ----------------------------------------------------------------------------------------------------- 29 Bk 1 1.026950107682012e+01 1.026950107682233e+01 2.20979e-12 7.27560e-11 2 -4.086644532680443e+00 -4.086644532677373e+00 3.07043e-12 6.83364e-12 3 1.473002538686425e+01 1.473002538687388e+01 9.62430e-12 4.21920e-11 ----------------------------------------------------------------------------------------------------- 30 Bk 1 -2.067647722585930e-01 -2.067647722586956e-01 1.02557e-13 1.20388e-11 2 -3.063694739070731e-02 -3.063694739381964e-02 3.11233e-12 1.93870e-11 3 -1.359055499160361e+00 -1.359055499155093e+00 5.26779e-12 2.61298e-11 ----------------------------------------------------------------------------------------------------- 31 Bk 1 6.861467532515507e+00 6.861467532520488e+00 4.98179e-12 4.72919e-11 2 1.083237404005708e+01 1.083237404005095e+01 6.12843e-12 1.75575e-11 3 2.777102217489350e+00 2.777102217486954e+00 2.39631e-12 1.23999e-11 ----------------------------------------------------------------------------------------------------- 32 Bk 1 -1.888765280408073e+00 -1.888765280406017e+00 2.05658e-12 3.36802e-11 2 -2.259674678167322e+00 -2.259674678168722e+00 1.40066e-12 6.90470e-12 3 -1.001640918037354e+00 -1.001640918041507e+00 4.15290e-12 5.21354e-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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 1.01588e-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 = Br | a0 = 3.300633430480957 | (Configuration in file "config-Br.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Br 1 1.042700085171611e+00 1.042700085171768e+00 1.57430e-13 2.98250e-12 2 2.451073521382122e+00 2.451073521380043e+00 2.07878e-12 1.02780e-11 3 1.863337964869884e+00 1.863337964869345e+00 5.38680e-13 6.39422e-12 ----------------------------------------------------------------------------------------------------- 2 Br 1 2.986397782561297e+01 2.986397782559697e+01 1.59943e-11 1.10841e-10 2 -2.143235855647590e+01 -2.143235855647492e+01 9.73444e-13 1.65095e-10 3 -2.557987645790173e+01 -2.557987645789722e+01 4.50484e-12 4.33431e-12 ----------------------------------------------------------------------------------------------------- 3 Br 1 -1.762163227398851e+02 -1.762163227398318e+02 5.33191e-11 5.51921e-10 2 -6.567272040708299e+01 -6.567272040706561e+01 1.73799e-11 1.18575e-10 3 1.298593750657085e+02 1.298593750656260e+02 8.24798e-11 2.04324e-10 ----------------------------------------------------------------------------------------------------- 4 Br 1 -5.324151944112830e+01 -5.324151944109805e+01 3.02478e-11 2.77609e-11 2 -5.261936901544338e+01 -5.261936901545139e+01 8.01492e-12 1.08038e-10 3 1.065828318520588e+01 1.065828318521259e+01 6.70575e-12 9.23345e-10 * ----------------------------------------------------------------------------------------------------- 5 Br 1 1.391724029677557e+02 1.391724029677318e+02 2.38458e-11 2.01635e-09 * 2 -8.060520647212112e+00 -8.060520647211550e+00 5.61329e-13 2.42455e-11 3 -1.317477478529597e+02 -1.317477478529655e+02 5.82645e-12 4.06317e-10 ----------------------------------------------------------------------------------------------------- 6 Br 1 -3.862106555030574e+00 -3.862106555028181e+00 2.39364e-12 3.52118e-12 2 -3.687913012481035e+01 -3.687913012482350e+01 1.31593e-11 2.56549e-10 3 -3.612991322352236e+01 -3.612991322352931e+01 6.94911e-12 1.28708e-10 ----------------------------------------------------------------------------------------------------- 7 Br 1 1.692631712261403e+00 1.692631712262004e+00 6.00631e-13 5.89129e-12 2 -6.115147878689930e+00 -6.115147878691592e+00 1.66178e-12 1.59854e-11 3 -2.038956883728599e+00 -2.038956883728533e+00 6.61693e-14 1.00076e-11 ----------------------------------------------------------------------------------------------------- 8 Br 1 1.321945398834089e+02 1.321945398833455e+02 6.34373e-11 4.74699e-10 2 2.300699259018915e+01 2.300699259019386e+01 4.71090e-12 3.79536e-11 3 -1.136677301450551e+02 -1.136677301450347e+02 2.04778e-11 5.13154e-11 ----------------------------------------------------------------------------------------------------- 9 Br 1 -6.262431398283566e+01 -6.262431398283256e+01 3.09797e-12 1.05175e-10 2 6.021168205924229e+01 6.021168205925339e+01 1.10987e-11 2.26429e-10 3 -5.475783873914119e+01 -5.475783873916576e+01 2.45706e-11 1.58735e-11 ----------------------------------------------------------------------------------------------------- 10 Br 1 -8.113044584494959e+01 -8.113044584494079e+01 8.79652e-12 6.75300e-10 2 5.576003760340579e+01 5.576003760339781e+01 7.98650e-12 9.57669e-11 3 -4.937252925745301e+01 -4.937252925749577e+01 4.27605e-11 2.02391e-10 ----------------------------------------------------------------------------------------------------- 11 Br 1 3.770123454349368e+01 3.770123454348406e+01 9.62785e-12 2.67519e-11 2 1.477399427864530e+01 1.477399427864825e+01 2.94875e-12 2.00870e-11 3 5.333525232168933e+01 5.333525232161530e+01 7.40314e-11 1.42499e-10 ----------------------------------------------------------------------------------------------------- 12 Br 1 2.506306854565260e+00 2.506306854553032e+00 1.22276e-11 1.07718e-10 2 2.331105429505464e+02 2.331105429501979e+02 3.48479e-10 1.17484e-09 * 3 -2.587905806211451e+02 -2.587905806211780e+02 3.28555e-11 1.28409e-10 ----------------------------------------------------------------------------------------------------- 13 Br 1 3.664426446831761e+01 3.664426446832057e+01 2.96296e-12 1.60369e-11 2 -5.518600417367722e+01 -5.518600417366269e+01 1.45306e-11 2.15366e-11 3 -1.974202486243418e+01 -1.974202486242050e+01 1.36779e-11 2.50324e-11 ----------------------------------------------------------------------------------------------------- 14 Br 1 1.233196067548299e+01 1.233196067548456e+01 1.57918e-12 8.26539e-12 2 1.581887357232026e+01 1.581887357231974e+01 5.18696e-13 5.52625e-12 3 -7.441717001399597e+00 -7.441717001407595e+00 7.99716e-12 4.39684e-11 ----------------------------------------------------------------------------------------------------- 15 Br 1 -6.534837183258997e-01 -6.534837183261880e-01 2.88325e-13 3.34117e-11 2 3.566818574244223e+01 3.566818574245943e+01 1.71951e-11 1.32125e-10 3 4.834565565591213e+01 4.834565565593275e+01 2.06200e-11 5.20970e-11 ----------------------------------------------------------------------------------------------------- 16 Br 1 6.555709924004363e+01 6.555709923995491e+01 8.87184e-11 9.21574e-11 2 2.255596739370255e+00 2.255596739365012e+00 5.24336e-12 1.11440e-11 3 2.740401710342582e+01 2.740401710341992e+01 5.90106e-12 1.33724e-10 ----------------------------------------------------------------------------------------------------- 17 Br 1 -1.911361931767786e+00 -1.911361931765826e+00 1.95977e-12 1.67903e-11 2 2.661362728391264e+00 2.661362728391373e+00 1.08802e-13 1.99529e-12 3 -1.377346401601213e+01 -1.377346401600694e+01 5.18696e-12 1.63531e-11 ----------------------------------------------------------------------------------------------------- 18 Br 1 -8.803699919990191e+01 -8.803699919989364e+01 8.27072e-12 2.93895e-10 2 -3.139085212872564e+00 -3.139085212875149e+00 2.58504e-12 3.87068e-12 3 1.158138855754144e+02 1.158138855753583e+02 5.61897e-11 1.01110e-10 ----------------------------------------------------------------------------------------------------- 19 Br 1 1.812020695220934e+02 1.812020695218434e+02 2.49997e-10 2.38927e-09 * 2 -2.370988702548624e+02 -2.370988702548674e+02 4.94538e-12 2.11062e-09 * 3 7.105965601496865e+00 7.105965601496218e+00 6.46594e-13 7.87601e-11 ----------------------------------------------------------------------------------------------------- 20 Br 1 -1.914397353536279e+02 -1.914397353534437e+02 1.84258e-10 2.89504e-10 2 2.045386963764500e+02 2.045386963764289e+02 2.11173e-11 1.96167e-10 3 -1.495675673074758e+00 -1.495675673075453e+00 6.95000e-13 8.13132e-11 ----------------------------------------------------------------------------------------------------- 21 Br 1 -8.739958585855470e+01 -8.739958585858115e+01 2.64464e-11 3.07196e-10 2 -1.615601805324622e+02 -1.615601805324213e+02 4.09273e-11 3.79373e-10 3 -9.817916624020506e+01 -9.817916624022199e+01 1.69251e-11 3.34623e-10 ----------------------------------------------------------------------------------------------------- 22 Br 1 8.605385827565075e+01 8.605385827566134e+01 1.05871e-11 3.59393e-11 2 8.221262845809191e+01 8.221262845808452e+01 7.38964e-12 4.50484e-11 3 -6.020387208346025e+01 -6.020387208346055e+01 3.05533e-13 2.23118e-10 ----------------------------------------------------------------------------------------------------- 23 Br 1 4.761132474432791e+01 4.761132474432743e+01 4.83169e-13 3.07665e-11 2 -5.031868289908497e+01 -5.031868289910202e+01 1.70530e-11 2.47873e-10 3 7.144874853459244e+01 7.144874853457928e+01 1.31593e-11 7.19496e-11 ----------------------------------------------------------------------------------------------------- 24 Br 1 -4.405193330259669e+01 -4.405193330264426e+01 4.75637e-11 3.88738e-11 2 9.694148487248498e+01 9.694148487249997e+01 1.49925e-11 7.43270e-10 3 1.045429181232860e+02 1.045429181232245e+02 6.14477e-11 3.15865e-10 ----------------------------------------------------------------------------------------------------- 25 Br 1 -1.992031492368578e+01 -1.992031492369664e+01 1.08571e-11 4.52935e-11 2 -2.356271610252618e+02 -2.356271610253089e+02 4.70095e-11 8.91305e-11 3 2.334210022281438e+02 2.334210022281570e+02 1.32161e-11 2.22883e-10 ----------------------------------------------------------------------------------------------------- 26 Br 1 -1.430083059815864e+01 -1.430083059814816e+01 1.04787e-11 5.61169e-11 2 -4.160925700264192e+00 -4.160925700261098e+00 3.09441e-12 2.77884e-11 3 3.373550898325460e+01 3.373550898323658e+01 1.80265e-11 8.30838e-11 ----------------------------------------------------------------------------------------------------- 27 Br 1 7.248398622276279e+01 7.248398622274469e+01 1.81046e-11 1.19698e-10 2 2.160599056102120e+00 2.160599056099117e+00 3.00293e-12 9.37703e-11 3 1.108678946205738e+01 1.108678946205820e+01 8.26006e-13 2.56630e-11 ----------------------------------------------------------------------------------------------------- 28 Br 1 -2.509340068207447e+01 -2.509340068207786e+01 3.38929e-12 4.89599e-11 2 3.987114530562062e+01 3.987114530561645e+01 4.17089e-12 9.35174e-10 * 3 1.288077483004776e+00 1.288077483002328e+00 2.44760e-12 6.54965e-12 ----------------------------------------------------------------------------------------------------- 29 Br 1 8.686620749280230e+00 8.686620749279891e+00 3.39284e-13 4.54676e-11 2 6.124178228190199e+01 6.124178228190442e+01 2.43006e-12 2.45834e-10 3 1.832398352193212e+01 1.832398352192468e+01 7.43228e-12 1.08365e-10 ----------------------------------------------------------------------------------------------------- 30 Br 1 1.208824504314711e+01 1.208824504314458e+01 2.52953e-12 1.73248e-11 2 -1.317511706590531e+00 -1.317511706590212e+00 3.18856e-13 1.88798e-11 3 -1.989267215446520e+01 -1.989267215446181e+01 3.38929e-12 2.43041e-11 ----------------------------------------------------------------------------------------------------- 31 Br 1 3.968782803939285e+00 3.968782803938660e+00 6.24834e-13 2.35465e-11 2 9.961305972566436e+00 9.961305972564816e+00 1.62004e-12 7.41629e-12 3 1.243833480704263e+01 1.243833480704525e+01 2.61480e-12 1.94138e-11 ----------------------------------------------------------------------------------------------------- 32 Br 1 -2.091965148479233e+01 -2.091965148478789e+01 4.44089e-12 1.40297e-11 2 -3.458315974362497e+00 -3.458315974362107e+00 3.89910e-13 1.69553e-11 3 1.214262959492146e+01 1.214262959491771e+01 3.74989e-12 3.41789e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 4.87871e-12 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 = C | a0 = 2.0904035568237305 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -6.092660340690099e+00 -6.092660340700315e+00 1.02167e-11 4.54581e-10 2 -1.024461135100976e+01 -1.024461135099258e+01 1.71845e-11 1.27429e-10 3 1.094650391809016e+01 1.094650391814071e+01 5.05533e-11 3.86171e-09 ----------------------------------------------------------------------------------------------------- 2 C 1 1.115405329208330e+04 1.115405329208313e+04 1.78261e-10 7.22321e-09 2 -1.711885974047905e+04 -1.711885974046747e+04 1.15797e-08 7.17664e-08 * 3 4.312431968166797e+03 4.312431968167627e+03 8.30369e-10 1.80553e-08 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.276716177505055e+02 -1.276716177503760e+02 1.29532e-10 8.89372e-10 2 -7.611183273550905e+01 -7.611183273578065e+01 2.71598e-10 8.24500e-10 3 -1.995437964773354e+02 -1.995437964775967e+02 2.61309e-10 3.15538e-10 ----------------------------------------------------------------------------------------------------- 4 C 1 -1.262225222537260e+03 -1.262225222537060e+03 1.99407e-10 1.86582e-07 * 2 -2.685423464854129e+01 -2.685423464840426e+01 1.37032e-10 1.75235e-09 3 1.415043438917921e+03 1.415043438917806e+03 1.14596e-10 1.18985e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 -8.678991717753192e+01 -8.678991717745193e+01 7.99929e-11 1.62809e-09 2 -8.701192349645764e+00 -8.701192349541966e+00 1.03798e-10 6.59886e-10 3 -6.097576482819051e+01 -6.097576482825585e+01 6.53415e-11 4.69996e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 8.418465786631724e+02 8.418465786627547e+02 4.17685e-10 2.24763e-08 2 1.256939388235536e+03 1.256939388235284e+03 2.52157e-10 1.85491e-09 3 -2.070952060472315e+03 -2.070952060472453e+03 1.38243e-10 6.75163e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.058065372511921e+03 -2.058065372512389e+03 4.67935e-10 1.06543e-08 2 -5.195018698964916e+03 -5.195018698965467e+03 5.50244e-10 5.92445e-09 3 -2.651462633986192e+03 -2.651462633985978e+03 2.14186e-10 1.04546e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.927140322125577e+03 -1.927140322124996e+03 5.80940e-10 3.18096e-10 2 -2.482975275110675e+03 -2.482975275110899e+03 2.23281e-10 3.95630e-09 3 -4.176718661724632e+03 -4.176718661726001e+03 1.36970e-09 1.04774e-08 ----------------------------------------------------------------------------------------------------- 9 C 1 -9.803582208189449e+03 -9.803582208191385e+03 1.93540e-09 2.92384e-08 2 1.722151939457521e+04 1.722151939458301e+04 7.79619e-09 5.88370e-08 * 3 -5.704889789168362e+03 -5.704889789166382e+03 1.97997e-09 9.74433e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.776280231086587e+01 -3.776280231092775e+01 6.18741e-11 1.85164e-09 2 9.214276577193661e+01 9.214276577190270e+01 3.39071e-11 9.90269e-10 3 -3.731927400199946e+01 -3.731927400212007e+01 1.20615e-10 3.82845e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 6.843508535269112e+01 6.843508535261570e+01 7.54170e-11 2.25607e-09 2 -1.348119220799703e+03 -1.348119220800354e+03 6.51198e-10 1.24264e-08 3 -1.384165000633312e+03 -1.384165000633929e+03 6.17092e-10 3.09160e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.538223041582574e+02 -2.538223041582762e+02 1.87583e-11 1.74865e-09 2 1.065940351176916e+02 1.065940351175391e+02 1.52554e-10 1.66696e-09 3 -4.261833294443663e+01 -4.261833294385667e+01 5.79959e-10 9.07825e-10 ----------------------------------------------------------------------------------------------------- 13 C 1 -3.545455734204072e+02 -3.545455734203970e+02 1.01750e-11 6.02091e-09 2 -1.502663226325815e+02 -1.502663226323361e+02 2.45365e-10 2.70546e-10 3 -2.409233952968290e+02 -2.409233952973701e+02 5.41093e-10 1.77715e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 -2.340503230256506e+02 -2.340503230258182e+02 1.67603e-10 4.75370e-09 2 5.037272260975356e+03 5.037272260975533e+03 1.76442e-10 6.93490e-09 3 -4.863717711245195e+03 -4.863717711244034e+03 1.16142e-09 6.84577e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 5.650320994713632e+02 5.650320994709613e+02 4.01883e-10 5.35567e-09 2 -5.446664524418817e+03 -5.446664524412328e+03 6.48834e-09 8.53288e-09 3 4.457372282055177e+03 4.457372282051635e+03 3.54248e-09 3.20597e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.842187274152353e+03 -4.842187274150272e+03 2.08092e-09 5.72072e-09 2 1.572394276422220e+03 1.572394276422400e+03 1.79853e-10 1.16154e-08 3 -3.627397816061413e+03 -3.627397816060789e+03 6.24368e-10 2.81625e-09 ----------------------------------------------------------------------------------------------------- 17 C 1 -7.414159538806261e+01 -7.414159538836211e+01 2.99494e-10 5.20231e-10 2 -8.513105226703442e+01 -8.513105226718235e+01 1.47935e-10 1.65983e-10 3 -3.892220704084196e+01 -3.892220704061925e+01 2.22713e-10 2.48180e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 1.551130355246582e+03 1.551130355246956e+03 3.74712e-10 3.77213e-09 2 -1.019935076276964e+03 -1.019935076276873e+03 9.07221e-11 2.40107e-10 3 -8.548570107435182e+02 -8.548570107433692e+02 1.49043e-10 1.80034e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 -1.542475244589270e+02 -1.542475244587566e+02 1.70445e-10 9.09068e-10 2 -1.191126801149347e+02 -1.191126801150251e+02 9.03952e-11 7.67315e-10 3 2.517164967048777e+02 2.517164967053961e+02 5.18327e-10 1.95345e-09 ----------------------------------------------------------------------------------------------------- 20 C 1 -3.053259959898465e+03 -3.053259959898423e+03 4.22915e-11 2.99178e-09 2 -2.881727661668247e+03 -2.881727661667219e+03 1.02773e-09 5.67616e-09 3 4.634553659434493e+03 4.634553659430137e+03 4.35557e-09 1.04083e-08 ----------------------------------------------------------------------------------------------------- 21 C 1 6.065469137576926e+02 6.065469137589306e+02 1.23805e-09 9.86279e-09 2 -4.442141547939127e+02 -4.442141547938347e+02 7.79892e-11 6.19707e-10 3 -3.368121373648838e+02 -3.368121373648609e+02 2.28511e-11 1.82212e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 2.676691076829874e+03 2.676691076832424e+03 2.54977e-09 4.18049e-09 2 3.356896789265424e+03 3.356896789269095e+03 3.67072e-09 9.33187e-09 3 5.143077319234918e+03 5.143077319230762e+03 4.15548e-09 2.38833e-08 ----------------------------------------------------------------------------------------------------- 23 C 1 1.565166927563621e+02 1.565166927561725e+02 1.89601e-10 1.23888e-08 2 -3.522684245933411e+01 -3.522684245911285e+01 2.21256e-10 1.78626e-09 3 1.070255370975714e+02 1.070255370971101e+02 4.61299e-10 2.80654e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.292003105513533e+02 -1.292003105512758e+02 7.74776e-11 1.42942e-08 2 -3.520898679262601e+03 -3.520898679263771e+03 1.16916e-09 7.10270e-09 3 3.365901428137121e+03 3.365901428133189e+03 3.93129e-09 2.28665e-08 ----------------------------------------------------------------------------------------------------- 25 C 1 4.002383343000109e+02 4.002383343001061e+02 9.52127e-11 3.24985e-09 2 4.047866740422979e+03 4.047866740416102e+03 6.87714e-09 2.70061e-08 3 -4.587962993628529e+03 -4.587962993624952e+03 3.57704e-09 2.46455e-08 ----------------------------------------------------------------------------------------------------- 26 C 1 -5.198789931425188e+02 -5.198789931425771e+02 5.83213e-11 1.68393e-09 2 1.180688007943212e+03 1.180688007942833e+03 3.78805e-10 7.62088e-09 3 1.720691583047101e+03 1.720691583047109e+03 7.95808e-12 2.21796e-08 ----------------------------------------------------------------------------------------------------- 27 C 1 8.823027238989876e+02 8.823027238989212e+02 6.63931e-11 3.26054e-09 2 -2.180289874980851e+02 -2.180289874989796e+02 8.94516e-10 2.50813e-09 3 9.204807109030028e+02 9.204807109025674e+02 4.35421e-10 7.53857e-10 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.602728654856301e+02 -2.602728654860956e+02 4.65491e-10 4.05032e-09 2 6.181757313883155e+02 6.181757313897668e+02 1.45133e-09 4.14411e-09 3 -3.264043686878618e+01 -3.264043686888749e+01 1.01309e-10 9.48408e-09 ----------------------------------------------------------------------------------------------------- 29 C 1 2.536291838989512e+02 2.536291838984394e+02 5.11761e-10 2.03141e-09 2 6.187274427711711e+03 6.187274427715336e+03 3.62525e-09 1.01772e-08 3 1.551168314299611e+02 1.551168314297163e+02 2.44853e-10 4.32013e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 5.645802263046764e+03 5.645802263053522e+03 6.75755e-09 9.15297e-08 * 2 -9.420871695373312e+02 -9.420871695366270e+02 7.04176e-10 2.74395e-09 3 3.580005533592514e+03 3.580005533599484e+03 6.96946e-09 1.86810e-08 ----------------------------------------------------------------------------------------------------- 31 C 1 7.129463230643147e+02 7.129463230641244e+02 1.90312e-10 5.23357e-09 2 2.951791975022580e+02 2.951791975016291e+02 6.28972e-10 3.28100e-10 3 3.857644419130787e+02 3.857644419128671e+02 2.11571e-10 3.42720e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.302340757446444e+02 -3.302340757453911e+02 7.46695e-10 1.88794e-09 2 1.572349420370392e+02 1.572349420374339e+02 3.94721e-10 3.00912e-09 3 4.517512879341544e+02 4.517512879341882e+02 3.37650e-11 3.95670e-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 = 12, direction = 3: |F_model - F_numer| error = ----------------------- = 1.36082e-11 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 = Ca | a0 = 4.840915679931641 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -8.693383796140115e-02 -8.693383796128223e-02 1.18919e-13 1.71868e-12 2 6.968864353187227e-03 6.968864353178865e-03 8.36223e-15 1.19274e-11 3 -1.289423266221261e-01 -1.289423266220178e-01 1.08275e-13 3.78780e-13 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.932472198878025e+00 -1.932472198877152e+00 8.72635e-13 1.37981e-11 2 -6.484260673144920e-01 -6.484260673145810e-01 8.89289e-14 2.34734e-12 3 -5.943668348714912e-01 -5.943668348719534e-01 4.62186e-13 4.49518e-12 ----------------------------------------------------------------------------------------------------- 3 Ca 1 -3.042975698453223e+00 -3.042975698451595e+00 1.62803e-12 1.17062e-12 2 -1.299000336786275e+00 -1.299000336787097e+00 8.22009e-13 1.09002e-12 3 2.870206578943362e+00 2.870206578944434e+00 1.07203e-12 5.35127e-12 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.121352819465546e+00 -1.121352819465697e+00 1.50324e-13 2.03304e-12 2 9.626628718061145e-01 9.626628718055220e-01 5.92526e-13 3.84526e-12 3 -1.559827676963155e+00 -1.559827676964197e+00 1.04272e-12 1.63647e-12 ----------------------------------------------------------------------------------------------------- 5 Ca 1 3.023772176640886e+00 3.023772176640910e+00 2.39808e-14 3.99720e-11 * 2 -4.601637967902916e-01 -4.601637967904032e-01 1.11577e-13 1.96598e-12 3 -2.428974298819795e+00 -2.428974298817309e+00 2.48601e-12 5.71054e-12 ----------------------------------------------------------------------------------------------------- 6 Ca 1 3.254786120622837e-02 3.254786120603932e-02 1.89043e-13 2.57828e-13 2 -3.357360466745133e-02 -3.357360466748024e-02 2.89144e-14 1.65923e-13 3 1.998609207755650e-01 1.998609207756179e-01 5.29299e-14 6.65884e-13 ----------------------------------------------------------------------------------------------------- 7 Ca 1 -1.914242863408703e-01 -1.914242863411290e-01 2.58682e-13 1.09790e-12 2 -4.154992653308698e-01 -4.154992653305493e-01 3.20466e-13 1.79456e-12 3 -4.125507096437014e-01 -4.125507096439955e-01 2.94154e-13 1.16640e-12 ----------------------------------------------------------------------------------------------------- 8 Ca 1 1.086912783853860e+00 1.086912783852763e+00 1.09668e-12 1.47251e-11 2 1.578650729129252e-01 1.578650729128469e-01 7.83540e-14 3.51913e-12 3 -6.806381698355798e-01 -6.806381698347690e-01 8.10796e-13 4.98623e-12 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -2.140395019219750e-01 -2.140395019216486e-01 3.26461e-13 1.26760e-12 2 -7.560877107200148e-01 -7.560877107192360e-01 7.78821e-13 1.90625e-13 3 -1.969644820111377e-01 -1.969644820114814e-01 3.43670e-13 1.30024e-12 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -2.551034431677367e-01 -2.551034431684355e-01 6.98774e-13 2.08644e-12 2 8.365937674373682e-01 8.365937674377496e-01 3.81362e-13 2.88647e-12 3 -2.000960763856966e-01 -2.000960763849168e-01 7.79793e-13 8.83932e-13 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -2.370730871150921e+00 -2.370730871151983e+00 1.06182e-12 1.74794e-12 2 -1.052259882086631e+00 -1.052259882085799e+00 8.31779e-13 8.68861e-12 3 -1.647819355118488e+00 -1.647819355118156e+00 3.32401e-13 1.37426e-11 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.717706127640967e-01 1.717706127640010e-01 9.57567e-14 2.42556e-13 2 2.096871546701421e+00 2.096871546700961e+00 4.60076e-13 2.95497e-12 3 -1.668808703655773e+00 -1.668808703655577e+00 1.96065e-13 1.97136e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 1.902442295587667e+00 1.902442295587432e+00 2.35811e-13 1.24114e-11 2 1.258108326152980e+00 1.258108326152336e+00 6.43707e-13 3.15148e-12 3 -2.732753394171376e-02 -2.732753394169217e-02 2.15938e-14 2.93974e-12 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.511295130820267e-01 -1.511295130818126e-01 2.14079e-13 9.98368e-13 2 4.581892294203085e-01 4.581892294203393e-01 3.08087e-14 8.48821e-13 3 -5.479669220617919e-01 -5.479669220617344e-01 5.75096e-14 1.42042e-12 ----------------------------------------------------------------------------------------------------- 15 Ca 1 -1.784484237077472e-01 -1.784484237076218e-01 1.25400e-13 3.07801e-12 2 -5.194162276145570e-01 -5.194162276141048e-01 4.52194e-13 9.37361e-13 3 5.804272416919096e-01 5.804272416919903e-01 8.07132e-14 3.45712e-12 ----------------------------------------------------------------------------------------------------- 16 Ca 1 1.804877881441158e+00 1.804877881440359e+00 7.98694e-13 1.33680e-11 2 1.326959263749823e+00 1.326959263749970e+00 1.47660e-13 1.02807e-12 3 -1.594328392180473e+00 -1.594328392180426e+00 4.72955e-14 2.08877e-12 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -1.644915982329394e+00 -1.644915982329536e+00 1.42109e-13 9.66183e-12 2 -1.968758546054789e+00 -1.968758546053310e+00 1.47860e-12 1.09335e-12 3 3.869156258851434e-01 3.869156258854216e-01 2.78111e-13 6.71435e-12 ----------------------------------------------------------------------------------------------------- 18 Ca 1 1.913720024423520e+00 1.913720024423107e+00 4.12781e-13 3.47256e-12 2 2.922882311780057e+00 2.922882311777066e+00 2.99094e-12 8.39240e-12 3 7.566191801228811e-01 7.566191801233644e-01 4.83280e-13 5.51892e-13 ----------------------------------------------------------------------------------------------------- 19 Ca 1 -5.065712479697349e-01 -5.065712479703178e-01 5.82978e-13 1.39888e-12 2 -6.564264528433154e-01 -6.564264528438266e-01 5.11258e-13 2.30682e-12 3 1.158460219319360e+00 1.158460219320113e+00 7.53841e-13 1.10778e-12 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -1.118118605525199e+00 -1.118118605525356e+00 1.56763e-13 9.76064e-12 2 -8.903052382483785e-01 -8.903052382481367e-01 2.41807e-13 7.43516e-13 3 1.220113289076942e-01 1.220113289077262e-01 3.20438e-14 5.74499e-13 ----------------------------------------------------------------------------------------------------- 21 Ca 1 1.059637070949105e+00 1.059637070949615e+00 5.10481e-13 3.40961e-11 * 2 -1.217179851577512e+00 -1.217179851577471e+00 4.04121e-14 6.70264e-12 3 -1.011642480373201e+00 -1.011642480372864e+00 3.37730e-13 5.07949e-12 ----------------------------------------------------------------------------------------------------- 22 Ca 1 3.580943838460198e-01 3.580943838467193e-01 6.99496e-13 2.09777e-12 2 2.956874658490770e-01 2.956874658487329e-01 3.44058e-13 3.78420e-13 3 7.317319706717140e-01 7.317319706703100e-01 1.40399e-12 1.99518e-12 ----------------------------------------------------------------------------------------------------- 23 Ca 1 4.665512149461850e-01 4.665512149463785e-01 1.93512e-13 1.68698e-13 2 -1.977679214269475e-01 -1.977679214265042e-01 4.43312e-13 1.09182e-11 3 9.843444438506162e-02 9.843444438518620e-02 1.24581e-13 5.10753e-12 ----------------------------------------------------------------------------------------------------- 24 Ca 1 -2.854048973700238e-01 -2.854048973698103e-01 2.13496e-13 8.18234e-14 2 1.070383860547136e+00 1.070383860546727e+00 4.09228e-13 9.41802e-12 3 3.966620996844904e-01 3.966620996840285e-01 4.61853e-13 1.59006e-12 ----------------------------------------------------------------------------------------------------- 25 Ca 1 1.176805515139706e-01 1.176805515140564e-01 8.57647e-14 1.62177e-12 2 -2.078221641140308e+00 -2.078221641139583e+00 7.24310e-13 1.47304e-12 3 1.818564401413016e+00 1.818564401412283e+00 7.33191e-13 4.58034e-12 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -3.714378382650730e+00 -3.714378382649201e+00 1.52944e-12 1.91762e-11 2 2.856016688577608e+00 2.856016688577153e+00 4.55191e-13 1.31739e-11 3 1.053283162325880e+00 1.053283162326568e+00 6.88116e-13 8.84404e-13 ----------------------------------------------------------------------------------------------------- 27 Ca 1 1.084522034602024e+00 1.084522034602416e+00 3.92353e-13 2.02616e-12 2 3.878699965801110e-01 3.878699965795275e-01 5.83533e-13 3.41938e-12 3 -1.012707290116685e-01 -1.012707290117050e-01 3.65402e-14 1.53090e-12 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -5.080424728075066e-03 -5.080424727884435e-03 1.90630e-13 4.99566e-12 2 1.576088821224101e-01 1.576088821224714e-01 6.12566e-14 7.00051e-13 3 -5.589490947187515e-02 -5.589490947192360e-02 4.84474e-14 1.02704e-12 ----------------------------------------------------------------------------------------------------- 29 Ca 1 3.127476072283879e+00 3.127476072280966e+00 2.91367e-12 2.14522e-11 * 2 -3.179129535401138e+00 -3.179129535404538e+00 3.39950e-12 1.43450e-11 3 1.400221277708829e+00 1.400221277711010e+00 2.18114e-12 4.30234e-12 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -1.412762440647675e-01 -1.412762440646512e-01 1.16268e-13 2.12163e-11 * 2 2.750332128223709e-01 2.750332128226929e-01 3.22076e-13 3.95822e-12 3 -4.439884769202798e-01 -4.439884769206101e-01 3.30291e-13 1.60288e-12 ----------------------------------------------------------------------------------------------------- 31 Ca 1 3.939861744169981e-01 3.939861744176188e-01 6.20726e-13 7.80437e-12 2 -5.818802302245698e-01 -5.818802302247155e-01 1.45661e-13 2.36200e-12 3 4.961258706443857e-01 4.961258706446414e-01 2.55684e-13 4.89048e-12 ----------------------------------------------------------------------------------------------------- 32 Ca 1 4.163652402917978e-01 4.163652402919262e-01 1.28453e-13 1.08336e-12 2 8.843949474146406e-01 8.843949474143918e-01 2.48801e-13 6.17817e-12 3 1.231883755408658e+00 1.231883755409445e+00 7.87148e-13 3.96461e-12 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 3.75226e-11 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 = Cd | a0 = 3.960756301879883 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -1.215102715840887e-01 -1.215102715841159e-01 2.72282e-14 3.11931e-13 2 -2.937003387758974e-01 -2.937003387758211e-01 7.63278e-14 1.72640e-13 3 -3.709111730939050e-01 -3.709111730941531e-01 2.48079e-13 6.48037e-13 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -1.577065078760112e+00 -1.577065078760309e+00 1.96509e-13 2.39497e-11 * 2 -2.903265816327142e+00 -2.903265816323949e+00 3.19256e-12 4.59011e-12 3 -3.184391677721949e+00 -3.184391677722061e+00 1.11466e-13 4.55191e-13 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -1.526029902092001e-01 -1.526029902091316e-01 6.85008e-14 2.48884e-13 2 -6.535664429712584e-01 -6.535664429719973e-01 7.38853e-13 1.22391e-12 3 3.539048351254714e-01 3.539048351253247e-01 1.46660e-13 9.29534e-13 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.423012030971650e-01 -4.423012030970509e-01 1.14075e-13 1.35353e-12 2 5.614072584655385e-01 5.614072584655535e-01 1.49880e-14 4.90719e-13 3 3.534117894918205e-01 3.534117894918003e-01 2.02061e-14 1.78468e-13 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.139118955154363e-01 1.139118955153992e-01 3.71508e-14 3.97168e-13 2 -1.065850394169718e+00 -1.065850394169988e+00 2.69340e-13 2.07967e-12 3 -1.274356124627788e+00 -1.274356124627249e+00 5.39124e-13 2.10187e-12 ----------------------------------------------------------------------------------------------------- 6 Cd 1 2.297129924627466e-01 2.297129924628827e-01 1.36141e-13 1.37015e-12 2 -1.814397218165479e-01 -1.814397218165015e-01 4.64351e-14 7.67109e-13 3 -4.287655831600869e-02 -4.287655831608703e-02 7.83401e-14 2.75981e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.345318032729800e-01 2.345318032730339e-01 5.38736e-14 3.65652e-13 2 -5.369854153064270e-01 -5.369854153064890e-01 6.20615e-14 2.25775e-12 3 -3.227562127163728e-01 -3.227562127161499e-01 2.22933e-13 7.01106e-13 ----------------------------------------------------------------------------------------------------- 8 Cd 1 8.915425748017750e-01 8.915425748022324e-01 4.57412e-13 8.07576e-13 2 1.365438181428319e+00 1.365438181427678e+00 6.41265e-13 3.92619e-12 3 1.746167539352835e+00 1.746167539352704e+00 1.31228e-13 1.70794e-11 * ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.272572385512414e-01 -2.272572385512258e-01 1.56264e-14 1.57385e-12 2 -3.467013194088835e-01 -3.467013194084532e-01 4.30322e-13 1.73966e-12 3 -1.428681730134723e-01 -1.428681730136521e-01 1.79884e-13 1.11508e-12 ----------------------------------------------------------------------------------------------------- 10 Cd 1 4.599777010957507e-02 4.599777010957302e-02 2.05391e-15 2.11817e-13 2 2.502777001420585e-01 2.502777001418368e-01 2.21712e-13 6.54254e-13 3 -1.461227943306785e-01 -1.461227943307813e-01 1.02723e-13 1.54174e-12 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -8.233076592366440e-01 -8.233076592362086e-01 4.35318e-13 9.96425e-13 2 2.275952101365378e+00 2.275952101366170e+00 7.92255e-13 4.53859e-12 3 2.267240054065511e+00 2.267240054065212e+00 2.99316e-13 6.13465e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.955679483525378e-01 -1.955679483525944e-01 5.65659e-14 5.41317e-13 2 1.081454982080812e-01 1.081454982080468e-01 3.43753e-14 2.68119e-13 3 -7.548557682718374e-02 -7.548557682715108e-02 3.26544e-14 1.10643e-12 ----------------------------------------------------------------------------------------------------- 13 Cd 1 1.208260748606907e+00 1.208260748606923e+00 1.57652e-14 1.45839e-12 2 1.116744575670098e+00 1.116744575670155e+00 5.72875e-14 3.06488e-12 3 -3.393053793590586e-01 -3.393053793589152e-01 1.43385e-13 2.18492e-13 ----------------------------------------------------------------------------------------------------- 14 Cd 1 2.475530215565728e-02 2.475530215563950e-02 1.77774e-14 2.29729e-13 2 1.324367141853149e-01 1.324367141852882e-01 2.67009e-14 1.52517e-13 3 -2.033779329865738e-01 -2.033779329865355e-01 3.83027e-14 8.42770e-13 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -3.949784189975429e-02 -3.949784189972860e-02 2.56878e-14 4.93529e-13 2 -2.230465324814879e-01 -2.230465324815793e-01 9.14269e-14 8.48932e-13 3 1.234506479453601e-01 1.234506479453110e-01 4.90719e-14 1.72010e-12 ----------------------------------------------------------------------------------------------------- 16 Cd 1 1.068532313464650e-01 1.068532313464922e-01 2.71588e-14 7.52925e-13 2 4.299020005937052e-02 4.299020005941806e-02 4.75384e-14 1.16386e-13 3 2.113680789953840e-01 2.113680789953706e-01 1.33782e-14 7.38909e-13 ----------------------------------------------------------------------------------------------------- 17 Cd 1 1.326642987857473e-03 1.326642987930826e-03 7.33534e-14 2.82885e-13 2 -7.741366815650349e-03 -7.741366815635250e-03 1.50990e-14 2.94008e-13 3 -1.067925153208323e-02 -1.067925153210471e-02 2.14793e-14 1.84762e-13 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.432278169115594e-01 1.432278169115846e-01 2.52021e-14 5.36682e-13 2 4.152508630857701e-01 4.152508630859288e-01 1.58762e-13 1.03567e-12 3 -7.548016444184971e-01 -7.548016444181963e-01 3.00759e-13 3.90377e-12 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -1.344205089060515e+00 -1.344205089061012e+00 4.96936e-13 4.02189e-12 2 -1.996417890447947e+00 -1.996417890448831e+00 8.83960e-13 4.19464e-12 3 3.930367163275448e-01 3.930367163272293e-01 3.15525e-13 1.57646e-12 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -1.238697834964254e-01 -1.238697834963901e-01 3.53190e-14 4.84390e-13 2 -1.314709193968738e+00 -1.314709193968243e+00 4.94715e-13 1.04228e-12 3 1.245164080005259e+00 1.245164080005379e+00 1.19238e-13 5.44675e-13 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.144579713443548e+00 -1.144579713443668e+00 1.19238e-13 3.53184e-12 2 -6.459061957975926e-01 -6.459061957977706e-01 1.78080e-13 9.44134e-13 3 -5.982211544639793e-01 -5.982211544639702e-01 9.10383e-15 1.03317e-12 ----------------------------------------------------------------------------------------------------- 22 Cd 1 6.420471646175607e-01 6.420471646175769e-01 1.62093e-14 1.33804e-11 * 2 1.057773805029771e+00 1.057773805030472e+00 7.00995e-13 2.99472e-12 3 3.292758078052572e-01 3.292758078053660e-01 1.08857e-13 1.22435e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 6.158387859088557e-01 6.158387859095099e-01 6.54254e-13 2.48584e-11 * 2 -1.113964385048721e-01 -1.113964385049385e-01 6.63497e-14 1.20146e-12 3 6.255289401509472e-01 6.255289401512900e-01 3.42837e-13 2.35290e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 1.624258011696126e+00 1.624258011696294e+00 1.68088e-13 2.55773e-12 2 1.205311690315993e+00 1.205311690317039e+00 1.04605e-12 2.13896e-12 3 4.029358589632767e-01 4.029358589633311e-01 5.44009e-14 4.31877e-13 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -2.099403623929103e-01 -2.099403623929402e-01 2.99205e-14 2.83695e-12 2 1.353734780371749e+00 1.353734780371910e+00 1.60538e-13 2.53220e-12 3 -1.254322871112529e+00 -1.254322871113078e+00 5.49116e-13 1.91673e-11 * ----------------------------------------------------------------------------------------------------- 26 Cd 1 2.994802671817578e-01 2.994802671818745e-01 1.16684e-13 1.21980e-12 2 2.579530347131360e-01 2.579530347131646e-01 2.85327e-14 7.62390e-13 3 6.234024489190421e-02 6.234024489171795e-02 1.86254e-13 8.15389e-13 ----------------------------------------------------------------------------------------------------- 27 Cd 1 -2.674755688514329e-01 -2.674755688514983e-01 6.54476e-14 2.62416e-11 * 2 3.143715153508762e-01 3.143715153509021e-01 2.58682e-14 8.96505e-13 3 1.579025127899539e-01 1.579025127901378e-01 1.83908e-13 8.02608e-13 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.214671213986206e-02 -9.214671213976919e-02 9.28702e-14 2.72106e-12 2 7.625340698273906e-03 7.625340698301133e-03 2.72274e-14 7.00931e-13 3 1.464871097399859e-01 1.464871097403503e-01 3.64403e-13 5.73902e-13 ----------------------------------------------------------------------------------------------------- 29 Cd 1 7.676637353501101e-01 7.676637353494624e-01 6.47704e-13 9.80105e-13 2 -9.248676134861784e-02 -9.248676134861043e-02 7.41074e-15 1.23526e-13 3 3.561836785639477e-01 3.561836785639695e-01 2.17604e-14 7.97695e-13 ----------------------------------------------------------------------------------------------------- 30 Cd 1 5.266654460092054e-01 5.266654460099000e-01 6.94556e-13 1.28109e-12 2 2.832247740060098e-01 2.832247740060820e-01 7.22200e-14 8.17124e-13 3 -8.347774985723099e-01 -8.347774985724358e-01 1.25899e-13 1.61315e-13 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -1.819655058083564e-02 -1.819655058078150e-02 5.41442e-14 1.36974e-13 2 -3.910379289705816e-01 -3.910379289705198e-01 6.18394e-14 1.63641e-12 3 1.623809321234095e-01 1.623809321233576e-01 5.19029e-14 1.02224e-12 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -6.965501772783032e-01 -6.965501772782365e-01 6.66134e-14 2.99483e-12 2 1.561372401562545e-02 1.561372401567400e-02 4.85428e-14 7.83521e-13 3 6.184751967545200e-01 6.184751967545458e-01 2.57572e-14 8.74589e-12 * ----------------------------------------------------------------------------------------------------- * 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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 5.52925e-11 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 = Ce | a0 = 5.611072540283203 | (Configuration in file "config-Ce.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ce 1 -6.124052737472373e+00 -6.124052737471387e+00 9.85878e-13 6.28804e-11 2 2.405322063805265e+00 2.405322063806740e+00 1.47482e-12 4.33964e-12 3 -6.968822356042880e+00 -6.968822356042933e+00 5.32907e-14 2.16538e-11 ----------------------------------------------------------------------------------------------------- 2 Ce 1 -1.137744923917737e+01 -1.137744923917507e+01 2.30571e-12 8.01137e-12 2 -6.294262851486512e+00 -6.294262851487043e+00 5.31131e-13 4.59499e-11 3 -1.732799363518705e+01 -1.732799363517576e+01 1.12834e-11 4.73577e-12 ----------------------------------------------------------------------------------------------------- 3 Ce 1 1.427567146448566e+01 1.427567146450185e+01 1.61897e-11 2.87930e-11 2 1.656849200114151e+00 1.656849200113368e+00 7.82929e-13 1.49347e-11 3 7.940591863592240e+00 7.940591863600657e+00 8.41727e-12 2.62457e-11 ----------------------------------------------------------------------------------------------------- 4 Ce 1 -1.856932074596743e+00 -1.856932074592961e+00 3.78142e-12 3.35918e-11 2 -4.485418398955609e+00 -4.485418398955631e+00 2.22045e-14 4.56000e-11 3 -1.654115773620649e+01 -1.654115773620682e+01 3.33955e-13 9.47686e-11 ----------------------------------------------------------------------------------------------------- 5 Ce 1 7.603932442981109e-01 7.603932442936036e-01 4.50739e-12 5.44580e-11 2 -1.200929123992865e+01 -1.200929123993456e+01 5.91704e-12 7.81814e-10 * 3 -4.968245186241905e+00 -4.968245186238470e+00 3.43547e-12 1.09321e-10 ----------------------------------------------------------------------------------------------------- 6 Ce 1 8.450224029415359e+00 8.450224029422477e+00 7.11786e-12 9.09850e-12 2 1.901800510538709e+01 1.901800510538955e+01 2.45493e-12 5.66349e-10 * 3 -1.837909298799999e+01 -1.837909298799935e+01 6.39488e-13 1.20899e-11 ----------------------------------------------------------------------------------------------------- 7 Ce 1 1.147862784009983e+00 1.147862784008260e+00 1.72284e-12 2.63178e-11 2 -1.488957057822616e+01 -1.488957057823197e+01 5.81046e-12 5.54934e-11 3 1.794807547767180e+01 1.794807547766581e+01 5.98277e-12 3.60743e-11 ----------------------------------------------------------------------------------------------------- 8 Ce 1 -5.935175441663016e+00 -5.935175441656420e+00 6.59650e-12 2.36833e-11 2 -1.483366127262086e+00 -1.483366127262366e+00 2.79998e-13 2.05407e-11 3 1.854321630069412e+01 1.854321630070264e+01 8.51941e-12 2.29505e-11 ----------------------------------------------------------------------------------------------------- 9 Ce 1 2.604693913588115e+00 2.604693913589724e+00 1.60938e-12 1.10916e-11 2 -2.548474130965670e+00 -2.548474130964772e+00 8.98392e-13 1.59681e-11 3 1.749945055184757e+00 1.749945055186230e+00 1.47304e-12 1.04231e-10 ----------------------------------------------------------------------------------------------------- 10 Ce 1 -1.609196237291530e+01 -1.609196237292043e+01 5.13722e-12 4.72831e-11 2 3.769579397387220e+00 3.769579397386432e+00 7.87814e-13 4.13256e-11 3 -9.847514110525539e+00 -9.847514110518077e+00 7.46248e-12 3.59712e-11 ----------------------------------------------------------------------------------------------------- 11 Ce 1 1.237194791672752e+00 1.237194791672321e+00 4.30544e-13 2.60114e-11 2 1.710695805191157e+01 1.710695805191863e+01 7.06279e-12 9.03380e-10 * 3 1.843229381290408e+01 1.843229381289957e+01 4.50839e-12 9.36176e-11 ----------------------------------------------------------------------------------------------------- 12 Ce 1 -2.833373934395190e+00 -2.833373934394666e+00 5.24025e-13 2.27476e-11 2 1.043313985140647e+01 1.043313985142310e+01 1.66267e-11 1.84333e-11 3 -1.262573618085520e+01 -1.262573618085038e+01 4.81570e-12 2.01243e-11 ----------------------------------------------------------------------------------------------------- 13 Ce 1 -5.512083651859191e+00 -5.512083651856913e+00 2.27818e-12 6.89404e-11 2 -1.848810651507756e+01 -1.848810651508343e+01 5.86908e-12 5.31166e-11 3 -1.467655223728856e+01 -1.467655223728938e+01 8.17124e-13 7.60512e-11 ----------------------------------------------------------------------------------------------------- 14 Ce 1 9.026443068816292e+00 9.026443068822042e+00 5.75007e-12 2.35012e-11 2 1.386754638344303e+01 1.386754638344295e+01 7.99361e-14 3.58700e-11 3 -8.318792441019651e+00 -8.318792441015182e+00 4.46931e-12 5.39000e-11 ----------------------------------------------------------------------------------------------------- 15 Ce 1 7.941042930297716e+00 7.941042930292991e+00 4.72511e-12 2.16289e-11 2 -9.781329088053216e+00 -9.781329088063984e+00 1.07683e-11 8.97700e-11 3 1.249363116460498e+01 1.249363116462071e+01 1.57314e-11 3.90035e-11 ----------------------------------------------------------------------------------------------------- 16 Ce 1 4.707955652722412e+00 4.707955652717404e+00 5.00844e-12 3.69758e-11 2 7.957520070777913e+00 7.957520070779633e+00 1.71951e-12 4.89839e-11 3 1.882957893102343e+01 1.882957893101906e+01 4.37694e-12 2.08225e-11 ----------------------------------------------------------------------------------------------------- 17 Ce 1 -1.464052634248678e+01 -1.464052634249403e+01 7.24754e-12 5.17062e-11 2 -6.646140238246996e+00 -6.646140238247494e+00 4.97380e-13 9.20686e-12 3 -2.338874499049982e+00 -2.338874499055897e+00 5.91527e-12 1.44648e-10 ----------------------------------------------------------------------------------------------------- 18 Ce 1 1.370290978148198e+01 1.370290978148162e+01 3.60600e-13 9.41629e-11 2 -3.483275433435796e+00 -3.483275433442039e+00 6.24345e-12 9.89786e-12 3 -1.482711863785314e+01 -1.482711863785464e+01 1.49214e-12 1.68876e-10 ----------------------------------------------------------------------------------------------------- 19 Ce 1 9.009464743836928e+00 9.009464743833293e+00 3.63443e-12 5.99449e-11 2 -2.152348942937929e+00 -2.152348942936009e+00 1.92024e-12 8.51408e-12 3 1.604702918815602e+01 1.604702918815569e+01 3.37508e-13 5.12976e-11 ----------------------------------------------------------------------------------------------------- 20 Ce 1 -2.155405192812648e+01 -2.155405192811826e+01 8.21743e-12 7.17506e-11 2 -1.315249357304724e+01 -1.315249357303573e+01 1.15197e-11 2.52278e-11 3 1.217115807314806e+01 1.217115807314600e+01 2.05880e-12 3.51630e-11 ----------------------------------------------------------------------------------------------------- 21 Ce 1 4.820985738567653e+00 4.820985738581437e+00 1.37845e-11 9.88400e-11 2 2.496157892191087e+00 2.496157892188317e+00 2.76978e-12 3.08376e-12 3 -9.704742049458975e+00 -9.704742049454948e+00 4.02700e-12 1.01052e-10 ----------------------------------------------------------------------------------------------------- 22 Ce 1 -7.156686018819733e-03 -7.156686021526242e-03 2.70651e-12 5.30450e-12 2 -2.785120163233448e+00 -2.785120163233031e+00 4.17444e-13 2.51754e-11 3 -1.092841435993263e+01 -1.092841435992688e+01 5.74296e-12 4.79652e-11 ----------------------------------------------------------------------------------------------------- 23 Ce 1 2.482680408323006e-01 2.482680408386127e-01 6.31215e-12 3.65762e-11 2 -1.172448774289952e+00 -1.172448774297289e+00 7.33658e-12 5.28331e-11 3 4.459171798121278e-01 4.459171798190964e-01 6.96859e-12 1.92455e-11 ----------------------------------------------------------------------------------------------------- 24 Ce 1 -4.445132782842737e+00 -4.445132782842614e+00 1.23457e-13 8.77192e-11 2 -7.519069589632227e+00 -7.519069589635600e+00 3.37330e-12 3.39178e-11 3 7.213219580564338e+00 7.213219580550303e+00 1.40350e-11 2.47393e-11 ----------------------------------------------------------------------------------------------------- 25 Ce 1 -2.209440032342503e+00 -2.209440032337711e+00 4.79128e-12 3.52660e-11 2 3.690066439276754e+00 3.690066439277194e+00 4.40536e-13 1.05618e-11 3 1.211316202633721e+01 1.211316202630887e+01 2.83382e-11 5.89075e-11 ----------------------------------------------------------------------------------------------------- 26 Ce 1 1.388810950212631e+01 1.388810950213850e+01 1.21894e-11 5.61897e-11 2 1.836295813427849e+00 1.836295813446228e+00 1.83793e-11 5.07261e-11 3 -7.757943124278967e+00 -7.757943124279673e+00 7.06102e-13 2.87752e-11 ----------------------------------------------------------------------------------------------------- 27 Ce 1 9.983545633779370e+00 9.983545633780455e+00 1.08535e-12 3.10934e-11 2 1.627846236076603e+01 1.627846236075865e+01 7.38254e-12 2.83009e-11 3 1.077210572386816e+01 1.077210572385170e+01 1.64597e-11 7.77938e-11 ----------------------------------------------------------------------------------------------------- 28 Ce 1 -1.120513509861742e+01 -1.120513509861502e+01 2.39631e-12 1.39231e-11 2 2.421028707542551e+00 2.421028707541868e+00 6.82565e-13 1.15411e-10 3 9.060502934212975e+00 9.060502934216080e+00 3.10507e-12 1.85558e-11 ----------------------------------------------------------------------------------------------------- 29 Ce 1 -5.017913159187382e+00 -5.017913159189801e+00 2.41940e-12 1.40832e-09 * 2 -7.509939331816312e+00 -7.509939331818209e+00 1.89715e-12 3.57536e-11 3 -1.860799630161838e+01 -1.860799630164323e+01 2.48477e-11 4.34710e-11 ----------------------------------------------------------------------------------------------------- 30 Ce 1 8.942706110985863e+00 8.942706110981911e+00 3.95239e-12 9.24949e-12 2 6.060861180220833e+00 6.060861180222220e+00 1.38733e-12 3.00400e-11 3 -4.751341520100207e+00 -4.751341520109844e+00 9.63674e-12 3.85461e-11 ----------------------------------------------------------------------------------------------------- 31 Ce 1 5.807996473514874e+00 5.807996473509348e+00 5.52536e-12 7.55911e-11 2 3.346077067483326e+00 3.346077067469586e+00 1.37401e-11 2.41469e-11 3 7.710993569014551e+00 7.710993569023238e+00 8.68638e-12 4.91358e-11 ----------------------------------------------------------------------------------------------------- 32 Ce 1 -7.745082422730357e+00 -7.745082422729787e+00 5.69322e-13 5.37526e-11 2 2.056785391454194e+00 2.056785391450624e+00 3.57003e-12 9.45790e-11 3 7.098916482870703e+00 7.098916482875318e+00 4.61586e-12 7.50475e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 3.78179e-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 = Cf | a0 = 4.620880126953125 | (Configuration in file "config-Cf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cf 1 7.627080077264985e-01 7.627080077263422e-01 1.56319e-13 4.26958e-12 2 9.694633626637632e-01 9.694633626641420e-01 3.78808e-13 2.76179e-12 3 8.511835923400856e-01 8.511835923399419e-01 1.43663e-13 3.60212e-12 ----------------------------------------------------------------------------------------------------- 2 Cf 1 -6.792517686029481e+00 -6.792517686030583e+00 1.10134e-12 7.44027e-12 2 -4.766149324226719e+00 -4.766149324226621e+00 9.76996e-14 5.55467e-12 3 -1.630743141393643e+00 -1.630743141393783e+00 1.40554e-13 6.97309e-12 ----------------------------------------------------------------------------------------------------- 3 Cf 1 1.228929289281608e+01 1.228929289281234e+01 3.73390e-12 9.07896e-11 * 2 1.247355630181560e+00 1.247355630177979e+00 3.58025e-12 8.03180e-12 3 -1.681265192754105e+01 -1.681265192753476e+01 6.28830e-12 7.57723e-11 * ----------------------------------------------------------------------------------------------------- 4 Cf 1 -3.106461569909755e+00 -3.106461569909186e+00 5.69766e-13 1.30309e-11 2 -3.178825083276493e+00 -3.178825083278915e+00 2.42162e-12 1.31060e-11 3 -7.916496530033221e+00 -7.916496530028980e+00 4.24105e-12 2.36016e-11 ----------------------------------------------------------------------------------------------------- 5 Cf 1 3.298815909024362e-01 3.298815909029866e-01 5.50393e-13 1.27648e-12 2 -1.359828984647111e-01 -1.359828984615825e-01 3.12861e-12 5.81624e-12 3 1.168618020349854e+00 1.168618020351006e+00 1.15263e-12 8.68949e-12 ----------------------------------------------------------------------------------------------------- 6 Cf 1 7.175153154031418e+00 7.175153154033467e+00 2.04903e-12 1.28315e-11 2 -6.345006420803360e+00 -6.345006420802747e+00 6.12843e-13 5.30651e-11 3 -1.070752804326555e+01 -1.070752804325750e+01 8.05400e-12 2.11742e-11 ----------------------------------------------------------------------------------------------------- 7 Cf 1 -8.991846099061915e-01 -8.991846099064309e-01 2.39364e-13 2.21412e-12 2 8.659166165601312e-03 8.659166166508653e-03 9.07342e-13 9.36066e-12 3 -1.217303016546669e+00 -1.217303016546244e+00 4.24549e-13 8.33911e-12 ----------------------------------------------------------------------------------------------------- 8 Cf 1 -1.139305205662188e+01 -1.139305205662189e+01 1.06581e-14 5.67635e-11 2 -1.647973101767094e+01 -1.647973101764316e+01 2.77787e-11 2.13589e-11 3 2.668010331619859e+00 2.668010331620160e+00 3.00204e-13 1.80913e-11 ----------------------------------------------------------------------------------------------------- 9 Cf 1 -7.639187018555228e+00 -7.639187018557065e+00 1.83675e-12 1.18217e-11 2 -7.369819563231450e+00 -7.369819563232117e+00 6.66134e-13 4.21885e-12 3 -3.912203176498921e+00 -3.912203176496301e+00 2.61968e-12 7.63745e-12 ----------------------------------------------------------------------------------------------------- 10 Cf 1 5.916917211170769e+00 5.916917211171174e+00 4.05009e-13 4.23288e-11 2 7.283247098025099e+00 7.283247098027307e+00 2.20890e-12 1.16027e-10 * 3 -1.825231581156527e+00 -1.825231581158515e+00 1.98730e-12 8.53362e-12 ----------------------------------------------------------------------------------------------------- 11 Cf 1 1.073140392239914e+01 1.073140392239009e+01 9.05054e-12 6.74447e-11 2 -5.293843855520994e+00 -5.293843855520443e+00 5.51559e-13 4.74287e-11 3 -2.089058366305172e+00 -2.089058366305585e+00 4.12559e-13 4.85478e-12 ----------------------------------------------------------------------------------------------------- 12 Cf 1 -8.310495347528724e+00 -8.310495347530361e+00 1.63780e-12 2.15010e-11 2 9.992101022944716e+00 9.992101022938083e+00 6.63292e-12 6.46612e-11 3 1.649256898489095e+00 1.649256898489775e+00 6.80123e-13 1.27298e-12 ----------------------------------------------------------------------------------------------------- 13 Cf 1 1.521550873166877e-01 1.521550873180910e-01 1.40338e-12 1.13491e-11 2 5.410892818313635e+00 5.410892818314896e+00 1.26121e-12 2.37739e-11 3 -7.403981965117405e+00 -7.403981965109063e+00 8.34266e-12 1.91891e-11 ----------------------------------------------------------------------------------------------------- 14 Cf 1 1.147271779718023e+00 1.147271779717401e+00 6.22391e-13 5.05529e-12 2 4.264875424097746e-01 4.264875424091933e-01 5.81257e-13 1.26661e-11 3 -1.517835752904523e+00 -1.517835752902951e+00 1.57230e-12 5.15210e-12 ----------------------------------------------------------------------------------------------------- 15 Cf 1 1.036155122651937e+01 1.036155122651497e+01 4.40004e-12 2.67733e-11 2 7.668377751607736e+00 7.668377751617052e+00 9.31610e-12 2.93054e-11 3 5.087109658319882e+00 5.087109658313704e+00 6.17817e-12 7.89990e-11 * ----------------------------------------------------------------------------------------------------- 16 Cf 1 -2.728627252852958e+00 -2.728627252851349e+00 1.60982e-12 1.33888e-11 2 3.403768159241794e+00 3.403768159239926e+00 1.86740e-12 7.84484e-12 3 3.977065456714045e+00 3.977065456717390e+00 3.34444e-12 1.55831e-11 ----------------------------------------------------------------------------------------------------- 17 Cf 1 -1.445268773244644e+01 -1.445268773243741e+01 9.03100e-12 2.48548e-11 2 -9.511536297074278e-01 -9.511536297114627e-01 4.03488e-12 4.16800e-12 3 1.441275452870796e+01 1.441275452871165e+01 3.69305e-12 4.28955e-11 ----------------------------------------------------------------------------------------------------- 18 Cf 1 9.719274683357533e+00 9.719274683353483e+00 4.05009e-12 2.87024e-11 2 -6.110573341438496e+00 -6.110573341436353e+00 2.14317e-12 1.28999e-11 3 3.583403044211956e+00 3.583403044210961e+00 9.94316e-13 2.59610e-11 ----------------------------------------------------------------------------------------------------- 19 Cf 1 -4.366928426824010e+00 -4.366928426822537e+00 1.47260e-12 1.88862e-11 2 -2.346481229897991e+00 -2.346481229901231e+00 3.24007e-12 3.19922e-12 3 1.945357739531524e+00 1.945357739535891e+00 4.36784e-12 3.15459e-12 ----------------------------------------------------------------------------------------------------- 20 Cf 1 -7.943129935888791e-01 -7.943129935873618e-01 1.51723e-12 5.48332e-11 2 -6.693265738342355e-01 -6.693265738339015e-01 3.34066e-13 9.09506e-12 3 1.196184425058378e+00 1.196184425056798e+00 1.57985e-12 5.14633e-12 ----------------------------------------------------------------------------------------------------- 21 Cf 1 4.423181689385740e+00 4.423181689383966e+00 1.77369e-12 1.98837e-11 2 8.978169412770103e-01 8.978169412762986e-01 7.11653e-13 1.19991e-11 3 -7.833899644828589e-01 -7.833899644801872e-01 2.67175e-12 9.06464e-12 ----------------------------------------------------------------------------------------------------- 22 Cf 1 5.818382618944353e+00 5.818382618940286e+00 4.06697e-12 4.86287e-11 2 -5.557323924229574e+00 -5.557323924232562e+00 2.98783e-12 1.05009e-11 3 1.215624756572089e+00 1.215624756572278e+00 1.88738e-13 8.19078e-12 ----------------------------------------------------------------------------------------------------- 23 Cf 1 1.229763436656790e+00 1.229763436657072e+00 2.81553e-13 4.12834e-11 2 -1.299955253420378e+00 -1.299955253424328e+00 3.94973e-12 1.62359e-11 3 -3.389598719569825e-01 -3.389598719598591e-01 2.87659e-12 3.66668e-12 ----------------------------------------------------------------------------------------------------- 24 Cf 1 1.714861979232678e-01 1.714861979271878e-01 3.92000e-12 8.90471e-12 2 5.588454304267656e+00 5.588454304267005e+00 6.51035e-13 7.24754e-12 3 1.452528867966805e-01 1.452528867959143e-01 7.66193e-13 1.52309e-11 ----------------------------------------------------------------------------------------------------- 25 Cf 1 -5.434883720245963e+00 -5.434883720249762e+00 3.79963e-12 2.25763e-10 * 2 6.175714331747250e+00 6.175714331742240e+00 5.01021e-12 3.72591e-12 3 6.368396995148420e+00 6.368396995146824e+00 1.59606e-12 1.28209e-11 ----------------------------------------------------------------------------------------------------- 26 Cf 1 -1.326713531107997e+00 -1.326713531102710e+00 5.28688e-12 2.41893e-11 2 2.296880386528724e-01 2.296880386529769e-01 1.04583e-13 1.38069e-11 3 -3.503009733016527e+00 -3.503009733016671e+00 1.44329e-13 2.86180e-11 ----------------------------------------------------------------------------------------------------- 27 Cf 1 8.041908343592152e-02 8.041908343719137e-02 1.26985e-12 2.88593e-12 2 -2.888340209771897e+00 -2.888340209773719e+00 1.82165e-12 2.23639e-11 3 -1.421956628915939e-01 -1.421956628910401e-01 5.53807e-13 6.64480e-12 ----------------------------------------------------------------------------------------------------- 28 Cf 1 -1.875360002908227e-01 -1.875360002914916e-01 6.68937e-13 6.66087e-12 2 1.169300940472447e-01 1.169300940471064e-01 1.38320e-13 2.30820e-12 3 -2.841287940985930e-01 -2.841287941003004e-01 1.70736e-12 7.68718e-12 ----------------------------------------------------------------------------------------------------- 29 Cf 1 -6.573895594034356e+00 -6.573895594030930e+00 3.42570e-12 1.64535e-11 2 1.148667646676796e+01 1.148667646678098e+01 1.30242e-11 8.22631e-12 3 1.123304998496817e+01 1.123304998496136e+01 6.81055e-12 4.50804e-11 ----------------------------------------------------------------------------------------------------- 30 Cf 1 -2.367105582755086e-02 -2.367105582556167e-02 1.98919e-12 1.79635e-12 2 3.721417909466513e+00 3.721417909464011e+00 2.50200e-12 1.68456e-11 3 -2.197888125998490e+00 -2.197888125997054e+00 1.43663e-12 5.33662e-12 ----------------------------------------------------------------------------------------------------- 31 Cf 1 -3.662286444453343e-01 -3.662286444434159e-01 1.91841e-12 1.38265e-11 2 -1.563801601380874e+00 -1.563801601381338e+00 4.64295e-13 4.68181e-12 3 4.724360361617764e+00 4.724360361615273e+00 2.49134e-12 2.31788e-11 ----------------------------------------------------------------------------------------------------- 32 Cf 1 4.087540657911561e+00 4.087540657915338e+00 3.77653e-12 1.40092e-11 2 3.292632890953642e-01 3.292632890942617e-01 1.10256e-12 9.75803e-12 3 2.056976972761978e+00 2.056976972765829e+00 3.85159e-12 2.68825e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.04784e-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 = Cl | a0 = 2.8055286407470703 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 1.217196744818622e+01 1.217196744818331e+01 2.91323e-12 5.06741e-11 2 1.299491505292058e+01 1.299491505291732e+01 3.25961e-12 1.38652e-10 3 1.292231196522652e+01 1.292231196522717e+01 6.44818e-13 1.49434e-10 ----------------------------------------------------------------------------------------------------- 2 Cl 1 -5.887943137048261e+02 -5.887943137051104e+02 2.84331e-10 5.14092e-09 2 1.456500325673229e+02 1.456500325674337e+02 1.10873e-10 3.63514e-10 3 -3.251766077089545e+02 -3.251766077088589e+02 9.56675e-11 6.19025e-11 ----------------------------------------------------------------------------------------------------- 3 Cl 1 1.858527865646207e+02 1.858527865649642e+02 3.43420e-10 1.00397e-09 2 -1.005355036168468e+02 -1.005355036168613e+02 1.45519e-11 7.88276e-11 3 -1.828834025568251e+02 -1.828834025568382e+02 1.30740e-11 5.02013e-10 ----------------------------------------------------------------------------------------------------- 4 Cl 1 -6.813902502884823e+02 -6.813902502881399e+02 3.42425e-10 9.25866e-10 2 -1.352265622327737e+03 -1.352265622327816e+03 7.98082e-11 8.72205e-10 3 5.599594126637860e+02 5.599594126639934e+02 2.07365e-10 4.13934e-10 ----------------------------------------------------------------------------------------------------- 5 Cl 1 1.877939988539835e+02 1.877939988539587e+02 2.48122e-11 1.71673e-09 2 -2.373124072089811e+02 -2.373124072090171e+02 3.60103e-11 8.73570e-10 3 -7.782027805166243e+01 -7.782027805163051e+01 3.19176e-11 3.39639e-10 ----------------------------------------------------------------------------------------------------- 6 Cl 1 -1.130417195454472e-01 -1.130417195391650e-01 6.28218e-12 5.17871e-10 2 4.299798850412198e+00 4.299798850399033e+00 1.31655e-11 1.06171e-10 3 3.717657571523544e+00 3.717657571501860e+00 2.16840e-11 1.72779e-10 ----------------------------------------------------------------------------------------------------- 7 Cl 1 8.789713135725025e+02 8.789713135725201e+02 1.76215e-11 1.25306e-09 2 7.534053450545489e+00 7.534053450581252e+00 3.57625e-11 5.44658e-11 3 -8.875970431120530e+02 -8.875970431123566e+02 3.03544e-10 7.57984e-09 ----------------------------------------------------------------------------------------------------- 8 Cl 1 4.325572645701810e+02 4.325572645704254e+02 2.44427e-10 3.41657e-09 2 8.768686134972842e+01 8.768686134965627e+01 7.21485e-11 2.35502e-10 3 3.952115440248382e+02 3.952115440248121e+02 2.60911e-11 6.66603e-10 ----------------------------------------------------------------------------------------------------- 9 Cl 1 9.095283230026475e+01 9.095283230028444e+01 1.96962e-11 3.61396e-10 2 8.465852863460129e+02 8.465852863458069e+02 2.06001e-10 3.27304e-09 3 -1.115272403455153e+03 -1.115272403454081e+03 1.07252e-09 3.20006e-09 ----------------------------------------------------------------------------------------------------- 10 Cl 1 7.193150258529168e+01 7.193150258528254e+01 9.13758e-12 4.18467e-10 2 5.724176749522706e+01 5.724176749520961e+01 1.74438e-11 5.54195e-10 3 -1.081422930963839e+02 -1.081422930963319e+02 5.20544e-11 6.76437e-10 ----------------------------------------------------------------------------------------------------- 11 Cl 1 2.184792817625951e+03 2.184792817626835e+03 8.84029e-10 1.01454e-08 * 2 7.883984967300271e+02 7.883984967299039e+02 1.23237e-10 1.62333e-09 3 -1.618621180915113e+03 -1.618621180914605e+03 5.08635e-10 2.83626e-09 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -3.482137358961583e+02 -3.482137358965742e+02 4.15923e-10 9.95556e-10 2 -1.153748066286852e+01 -1.153748066288750e+01 1.89804e-11 4.84167e-10 3 -1.949158529223615e+02 -1.949158529224812e+02 1.19684e-10 1.45880e-09 ----------------------------------------------------------------------------------------------------- 13 Cl 1 -3.062083486550576e+02 -3.062083486550483e+02 9.32232e-12 1.97878e-09 2 -1.299736073920752e+03 -1.299736073920070e+03 6.82348e-10 1.46470e-08 * 3 -1.558820146654677e+03 -1.558820146654864e+03 1.87129e-10 4.23211e-09 ----------------------------------------------------------------------------------------------------- 14 Cl 1 4.352886793225496e+02 4.352886793226953e+02 1.45690e-10 4.04924e-09 2 1.827880554819436e+02 1.827880554819614e+02 1.78204e-11 1.72690e-10 3 -3.396942484671828e+02 -3.396942484668851e+02 2.97746e-10 4.30759e-10 ----------------------------------------------------------------------------------------------------- 15 Cl 1 1.452503078678281e+03 1.452503078677159e+03 1.12186e-09 5.47539e-09 2 -4.232474923432140e+02 -4.232474923433151e+02 1.01068e-10 6.71832e-10 3 -1.254768826434648e+03 -1.254768826435050e+03 4.01997e-10 1.20235e-09 ----------------------------------------------------------------------------------------------------- 16 Cl 1 -4.043169876827178e+02 -4.043169876827155e+02 2.27374e-12 1.23583e-09 2 1.341686633288635e+03 1.341686633288404e+03 2.31239e-10 8.46057e-10 3 1.595427274230937e+03 1.595427274230626e+03 3.10138e-10 1.02705e-09 ----------------------------------------------------------------------------------------------------- 17 Cl 1 -4.323553291009729e+02 -4.323553291010399e+02 6.70184e-11 9.09438e-10 2 -1.336858334966606e+02 -1.336858334967780e+02 1.17410e-10 4.55054e-09 3 7.319762652777736e+01 7.319762652787398e+01 9.66196e-11 5.02240e-10 ----------------------------------------------------------------------------------------------------- 18 Cl 1 5.259840443204409e+02 5.259840443199990e+02 4.41901e-10 1.18723e-09 2 -3.190455956100103e+02 -3.190455956097464e+02 2.63810e-10 7.75572e-10 3 3.354006268533819e+02 3.354006268533587e+02 2.31353e-11 1.58570e-09 ----------------------------------------------------------------------------------------------------- 19 Cl 1 6.308545389567188e+02 6.308545389562702e+02 4.48608e-10 6.56541e-10 2 -6.257550541279988e+02 -6.257550541281248e+02 1.25965e-10 5.20629e-09 3 1.988746192124330e+02 1.988746192124852e+02 5.21254e-11 5.60988e-10 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -7.334379128363271e+02 -7.334379128362075e+02 1.19599e-10 1.78591e-09 2 5.374588266263682e+02 5.374588266267965e+02 4.28258e-10 2.66584e-09 3 -1.518576621945335e+02 -1.518576621944407e+02 9.28253e-11 2.39368e-10 ----------------------------------------------------------------------------------------------------- 21 Cl 1 -1.090695644431318e+03 -1.090695644431668e+03 3.50383e-10 4.24961e-09 2 -1.256012120537646e+02 -1.256012120535959e+02 1.68740e-10 1.06925e-09 3 6.215530320683125e+02 6.215530320684844e+02 1.71894e-10 1.67438e-09 ----------------------------------------------------------------------------------------------------- 22 Cl 1 4.257202946185890e+02 4.257202946185113e+02 7.76481e-11 1.42069e-09 2 3.622252112274087e+02 3.622252112274264e+02 1.76783e-11 2.78021e-10 3 -5.410964047005107e+02 -5.410964047005870e+02 7.62839e-11 4.49631e-10 ----------------------------------------------------------------------------------------------------- 23 Cl 1 3.184534112713332e+02 3.184534112713546e+02 2.13731e-11 3.11428e-09 2 -5.932474720806316e+02 -5.932474720807024e+02 7.08269e-11 4.22665e-09 3 4.760105642312431e+02 4.760105642312861e+02 4.30305e-11 4.44106e-09 ----------------------------------------------------------------------------------------------------- 24 Cl 1 -5.714589997417226e+02 -5.714589997409224e+02 8.00128e-10 9.39735e-10 2 2.971668590593557e+02 2.971668590588845e+02 4.71175e-10 7.64828e-10 3 2.786993593812683e+02 2.786993593812678e+02 4.54747e-13 8.38497e-10 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -1.879588571201384e+03 -1.879588571200240e+03 1.14483e-09 1.82763e-09 2 2.377762170552614e+02 2.377762170551552e+02 1.06212e-10 2.29662e-09 3 1.865894504928309e+03 1.865894504926949e+03 1.35924e-09 3.23007e-09 ----------------------------------------------------------------------------------------------------- 26 Cl 1 2.683017972621699e+02 2.683017972622183e+02 4.84306e-11 1.04740e-09 2 1.376473345692786e+01 1.376473345700853e+01 8.06732e-11 4.93213e-10 3 3.082071208579532e+02 3.082071208580514e+02 9.81686e-11 6.05610e-10 ----------------------------------------------------------------------------------------------------- 27 Cl 1 1.753621918995498e+02 1.753621918993634e+02 1.86446e-10 1.72321e-10 2 3.052450174588169e+01 3.052450174592772e+01 4.60361e-11 1.28939e-09 3 1.469770925311058e+01 1.469770925308187e+01 2.87148e-11 6.53220e-11 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -7.352173945800907e+01 -7.352173945800932e+01 2.55795e-13 6.62126e-10 2 7.266003869596375e+01 7.266003869601408e+01 5.03348e-11 3.56579e-10 3 8.294357420992993e+00 8.294357420944468e+00 4.85247e-11 1.48134e-09 ----------------------------------------------------------------------------------------------------- 29 Cl 1 -1.500011910869865e+03 -1.500011910869517e+03 3.47882e-10 5.63023e-09 2 -4.528199056952574e+02 -4.528199056951307e+02 1.26761e-10 2.45780e-09 3 1.308053253934534e+03 1.308053253935269e+03 7.35781e-10 2.51680e-09 ----------------------------------------------------------------------------------------------------- 30 Cl 1 2.869261115214423e+02 2.869261115214415e+02 7.95808e-13 6.56371e-10 2 5.659596345220717e+02 5.659596345226266e+02 5.54905e-10 2.50395e-09 3 2.362271461067890e+02 2.362271461068300e+02 4.09557e-11 5.75625e-10 ----------------------------------------------------------------------------------------------------- 31 Cl 1 5.440239007334010e+01 5.440239007335060e+01 1.04947e-11 2.00913e-10 2 9.223023308176818e+01 9.223023308171295e+01 5.52234e-11 5.57776e-10 3 7.721753473095548e+01 7.721753473083591e+01 1.19570e-10 2.39240e-10 ----------------------------------------------------------------------------------------------------- 32 Cl 1 -8.714235859009092e+00 -8.714235858906514e+00 1.02578e-10 3.32985e-09 2 -9.842502939060278e+00 -9.842502938956697e+00 1.03581e-10 2.02121e-10 3 -1.289930569331167e+01 -1.289930569334386e+01 3.21840e-11 1.13520e-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 = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 5.55740e-11 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 = Cm | a0 = 4.648387908935547 | (Configuration in file "config-Cm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cm 1 8.181000106491383e-01 8.181000106514078e-01 2.26952e-12 5.68545e-12 2 1.029067895536365e+00 1.029067895535690e+00 6.74127e-13 3.54290e-11 3 3.326159542311420e-01 3.326159542255049e-01 5.63716e-12 1.41818e-11 ----------------------------------------------------------------------------------------------------- 2 Cm 1 3.464325373123301e+00 3.464325373125227e+00 1.92646e-12 5.42779e-11 2 -2.588030480891469e+01 -2.588030480890857e+01 6.11777e-12 3.72609e-11 3 -2.549067236872589e+01 -2.549067236871349e+01 1.23990e-11 1.61471e-10 ----------------------------------------------------------------------------------------------------- 3 Cm 1 -3.485685842312859e+01 -3.485685842310119e+01 2.73985e-11 1.20650e-10 2 -1.754280299711168e+01 -1.754280299710854e+01 3.14060e-12 1.22352e-10 3 -1.696071227290556e+01 -1.696071227289551e+01 1.00471e-11 3.41842e-11 ----------------------------------------------------------------------------------------------------- 4 Cm 1 -1.375084991714012e+01 -1.375084991713680e+01 3.32356e-12 2.07319e-11 2 -1.461646743593302e+01 -1.461646743593066e+01 2.35723e-12 1.98863e-10 3 1.855778022753699e+01 1.855778022753552e+01 1.47082e-12 1.48926e-10 ----------------------------------------------------------------------------------------------------- 5 Cm 1 -1.088871383148259e+01 -1.088871383148222e+01 3.67706e-13 1.14875e-10 2 -3.151499543785192e+00 -3.151499543785098e+00 9.41469e-14 6.50591e-12 3 -5.826950665427095e-01 -5.826950665435385e-01 8.29004e-13 3.34374e-11 ----------------------------------------------------------------------------------------------------- 6 Cm 1 5.450605351650931e+00 5.450605351644942e+00 5.98899e-12 3.41238e-11 2 7.689062558390279e+00 7.689062558388698e+00 1.58096e-12 3.81766e-11 3 -5.015568375644901e-01 -5.015568375634947e-01 9.95426e-13 2.85794e-12 ----------------------------------------------------------------------------------------------------- 7 Cm 1 1.072843499933155e+01 1.072843499933778e+01 6.23146e-12 2.85780e-11 2 -3.539812018732114e+00 -3.539812018732809e+00 6.94556e-13 2.78995e-11 3 4.238710326990110e-02 4.238710327182346e-02 1.92237e-12 2.90046e-11 ----------------------------------------------------------------------------------------------------- 8 Cm 1 1.607855521144051e+01 1.607855521142701e+01 1.34968e-11 1.37369e-10 2 3.995114407310687e+01 3.995114407309235e+01 1.45235e-11 2.24560e-10 3 -2.160317034354652e+01 -2.160317034355479e+01 8.27072e-12 1.58629e-10 ----------------------------------------------------------------------------------------------------- 9 Cm 1 -1.119012577878519e+01 -1.119012577878468e+01 5.00933e-13 2.51212e-11 2 1.231918445868667e+01 1.231918445867951e+01 7.16405e-12 5.28200e-11 3 -2.041537425795141e+01 -2.041537425795034e+01 1.06937e-12 1.83817e-11 ----------------------------------------------------------------------------------------------------- 10 Cm 1 -7.689839822209538e-01 -7.689839822182183e-01 2.73548e-12 1.67442e-11 2 4.901397987698267e-01 4.901397987705313e-01 7.04603e-13 1.11483e-11 3 1.233546770955557e+00 1.233546770959834e+00 4.27747e-12 1.32003e-11 ----------------------------------------------------------------------------------------------------- 11 Cm 1 2.079086521258275e+01 2.079086521255294e+01 2.98037e-11 4.76348e-11 2 1.325746458165953e+01 1.325746458165897e+01 5.61329e-13 4.10729e-11 3 2.652895720103800e+01 2.652895720102679e+01 1.12159e-11 2.25345e-10 ----------------------------------------------------------------------------------------------------- 12 Cm 1 -5.668579823266719e+00 -5.668579823267553e+00 8.34000e-13 3.19327e-11 2 1.221049254026209e+01 1.221049254025694e+01 5.15143e-12 2.76703e-11 3 -3.384247971934851e+00 -3.384247971933941e+00 9.09939e-13 1.24626e-10 ----------------------------------------------------------------------------------------------------- 13 Cm 1 -5.417166288830877e+00 -5.417166288831199e+00 3.21521e-13 6.45946e-11 2 2.016608761579143e-01 2.016608761529211e-01 4.99323e-12 8.19816e-12 3 -6.757490124547369e+00 -6.757490124544529e+00 2.83951e-12 3.99076e-11 ----------------------------------------------------------------------------------------------------- 14 Cm 1 1.048216649826562e+01 1.048216649826176e+01 3.85825e-12 5.94103e-11 2 1.386672630737125e+01 1.386672630735908e+01 1.21663e-11 8.62297e-11 3 -1.748974534146627e+01 -1.748974534145926e+01 7.01661e-12 2.16666e-10 ----------------------------------------------------------------------------------------------------- 15 Cm 1 2.596672461682630e+01 2.596672461688499e+01 5.86837e-11 3.80673e-11 2 -5.365519555492603e+01 -5.365519555495892e+01 3.28910e-11 1.22085e-10 3 -1.578577900313625e+01 -1.578577900313794e+01 1.68754e-12 1.42640e-10 ----------------------------------------------------------------------------------------------------- 16 Cm 1 -5.970679683210524e+01 -5.970679683207467e+01 3.05747e-11 1.27433e-09 * 2 2.904518003249242e+01 2.904518003251694e+01 2.45137e-11 1.09730e-09 * 3 -2.292449488483067e+01 -2.292449488483226e+01 1.58806e-12 3.03864e-11 ----------------------------------------------------------------------------------------------------- 17 Cm 1 -6.023754447320766e+00 -6.023754447318759e+00 2.00728e-12 8.07532e-12 2 -2.116795627959681e+01 -2.116795627960565e+01 8.84626e-12 7.28662e-12 3 -2.124491777328868e+01 -2.124491777326764e+01 2.10427e-11 8.29345e-11 ----------------------------------------------------------------------------------------------------- 18 Cm 1 4.840075144584602e+01 4.840075144583099e+01 1.50280e-11 4.44018e-11 2 -3.499524816199997e+00 -3.499524816205273e+00 5.27667e-12 1.09805e-11 3 -5.383602708720292e+01 -5.383602708723600e+01 3.30758e-11 4.28216e-10 * ----------------------------------------------------------------------------------------------------- 19 Cm 1 1.035759400624482e+01 1.035759400624004e+01 4.77485e-12 4.44231e-11 2 -1.339199075693341e+01 -1.339199075690807e+01 2.53380e-11 2.87468e-11 3 6.155746288658934e-01 6.155746288653753e-01 5.18141e-13 4.04219e-11 ----------------------------------------------------------------------------------------------------- 20 Cm 1 -4.741551999217502e+01 -4.741551999216927e+01 5.74829e-12 2.23324e-11 2 2.436009597525722e+01 2.436009597525709e+01 1.31450e-13 2.05098e-11 3 6.756586488593707e+01 6.756586488587932e+01 5.77529e-11 1.04336e-10 ----------------------------------------------------------------------------------------------------- 21 Cm 1 1.099104766399206e+01 1.099104766399743e+01 5.36460e-12 5.34346e-11 2 -2.689905584164848e+01 -2.689905584163465e+01 1.38307e-11 1.71394e-10 3 3.647124991818706e+01 3.647124991817940e+01 7.65255e-12 1.35081e-10 ----------------------------------------------------------------------------------------------------- 22 Cm 1 2.307445801752669e+01 2.307445801752883e+01 2.14229e-12 2.01901e-11 2 -1.790649147222712e+01 -1.790649147221648e+01 1.06404e-11 7.69411e-11 3 -1.732266463134542e+01 -1.732266463132216e+01 2.32632e-11 4.55184e-10 * ----------------------------------------------------------------------------------------------------- 23 Cm 1 1.099241287997940e+01 1.099241287998099e+01 1.59517e-12 1.03539e-10 2 -9.812228329841931e+00 -9.812228329831873e+00 1.00577e-11 1.12886e-10 3 -1.251987220064223e+00 -1.251987220047299e+00 1.69242e-11 6.72347e-11 ----------------------------------------------------------------------------------------------------- 24 Cm 1 -2.547390759937094e+01 -2.547390759935688e+01 1.40652e-11 1.23411e-10 2 1.599157301121076e+01 1.599157301121620e+01 5.43920e-12 3.38591e-11 3 1.833822019954010e+01 1.833822019952268e+01 1.74261e-11 6.14797e-11 ----------------------------------------------------------------------------------------------------- 25 Cm 1 -2.061859242468856e+01 -2.061859242469635e+01 7.78044e-12 8.19966e-11 2 -4.701990465164474e+01 -4.701990465168883e+01 4.40821e-11 1.04691e-10 3 -4.129183537794967e+01 -4.129183537794100e+01 8.66862e-12 9.48148e-11 ----------------------------------------------------------------------------------------------------- 26 Cm 1 2.771861141377627e+01 2.771861141378315e+01 6.88161e-12 3.77902e-11 2 3.867945233718041e+01 3.867945233717998e+01 4.26326e-13 7.56160e-11 3 -4.863302850834327e+01 -4.863302850832086e+01 2.24176e-11 4.42455e-11 ----------------------------------------------------------------------------------------------------- 27 Cm 1 -7.234864929805046e+00 -7.234864929804133e+00 9.13047e-13 1.96521e-10 2 -2.939319387637119e+01 -2.939319387639281e+01 2.16147e-11 5.48575e-11 3 6.021449593840541e+01 6.021449593843993e+01 3.45253e-11 3.74719e-10 ----------------------------------------------------------------------------------------------------- 28 Cm 1 -2.332399050687942e+01 -2.332399050686230e+01 1.71170e-11 2.50111e-11 2 4.275138901700533e+01 4.275138901701070e+01 5.37170e-12 9.12195e-11 3 6.000435897013462e+01 6.000435897012709e+01 7.53886e-12 2.97291e-11 ----------------------------------------------------------------------------------------------------- 29 Cm 1 8.402650851257970e+00 8.402650851244500e+00 1.34701e-11 1.20629e-10 2 9.772750399418013e-01 9.772750399521756e-01 1.03743e-11 1.90775e-11 3 -2.357461251803039e+01 -2.357461251802320e+01 7.19069e-12 1.82908e-10 ----------------------------------------------------------------------------------------------------- 30 Cm 1 4.152212249075283e+01 4.152212249074081e+01 1.20224e-11 1.35962e-10 2 2.345311561797201e+01 2.345311561798300e+01 1.09885e-11 6.15614e-11 3 4.904515629071305e+01 4.904515629073192e+01 1.88649e-11 3.26125e-10 ----------------------------------------------------------------------------------------------------- 31 Cm 1 2.802216222202876e+00 2.802216222199848e+00 3.02824e-12 2.38924e-11 2 1.050811938835756e+01 1.050811938835179e+01 5.76605e-12 2.22062e-11 3 1.392273876308051e+01 1.392273876307807e+01 2.43539e-12 4.54445e-11 ----------------------------------------------------------------------------------------------------- 32 Cm 1 -5.702937488248990e+00 -5.702937488236904e+00 1.20863e-11 3.85967e-11 2 6.952848745080984e-01 6.952848744900076e-01 1.80908e-11 3.27302e-11 3 6.178064737481272e+00 6.178064737494298e+00 1.30260e-11 9.06812e-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 = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 4.53526e-11 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 = Cn | a0 = 3.3556346893310547 | (Configuration in file "config-Cn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cn 1 -5.213282335382015e-01 -5.213282335379286e-01 2.72893e-13 9.01612e-13 2 -7.064772147550652e-01 -7.064772147550807e-01 1.55431e-14 1.84475e-12 3 -3.408108397219003e-01 -3.408108397219296e-01 2.92544e-14 6.49814e-13 ----------------------------------------------------------------------------------------------------- 2 Cn 1 7.762442524329288e-02 7.762442524310020e-02 1.92679e-13 7.78516e-13 2 1.231120364433570e+00 1.231120364433407e+00 1.62759e-13 7.70273e-13 3 -7.776759151741259e-01 -7.776759151743393e-01 2.13385e-13 1.85030e-12 ----------------------------------------------------------------------------------------------------- 3 Cn 1 1.326404436915820e+00 1.326404436915862e+00 4.24105e-14 4.51639e-13 2 -1.507410246971610e+00 -1.507410246971626e+00 1.57652e-14 4.59832e-12 3 -2.179264135046622e-01 -2.179264135047274e-01 6.52534e-14 4.28346e-12 ----------------------------------------------------------------------------------------------------- 4 Cn 1 -1.864819357147677e+00 -1.864819357147877e+00 1.99618e-13 2.18991e-11 * 2 1.592130882072405e+00 1.592130882073477e+00 1.07181e-12 6.39955e-12 3 7.338088074865946e-01 7.338088074870668e-01 4.72178e-13 2.33480e-13 ----------------------------------------------------------------------------------------------------- 5 Cn 1 7.884194676074071e-01 7.884194676068070e-01 6.00076e-13 9.05698e-12 2 -8.697550084632185e-01 -8.697550084620851e-01 1.13343e-12 1.88916e-12 3 -3.096811628420709e-01 -3.096811628420182e-01 5.26801e-14 1.59145e-12 ----------------------------------------------------------------------------------------------------- 6 Cn 1 1.230071326165799e-01 1.230071326164668e-01 1.13159e-13 2.11978e-12 2 3.513925095143502e-01 3.513925095143008e-01 4.93494e-14 2.27929e-13 3 -2.519292736483289e-01 -2.519292736483618e-01 3.28626e-14 9.11993e-13 ----------------------------------------------------------------------------------------------------- 7 Cn 1 1.992653346926511e+00 1.992653346926688e+00 1.76970e-13 4.00835e-12 2 -7.965190883398819e-01 -7.965190883397805e-01 1.01474e-13 3.13594e-12 3 -1.256649873319729e+00 -1.256649873319675e+00 5.44009e-14 3.05089e-12 ----------------------------------------------------------------------------------------------------- 8 Cn 1 -1.767777603542650e+00 -1.767777603542650e+00 8.88178e-16 3.17923e-12 2 6.661198859537722e+00 6.661198859539232e+00 1.50990e-12 3.15010e-11 * 3 -5.587442354177826e+00 -5.587442354166090e+00 1.17355e-11 2.37463e-11 * ----------------------------------------------------------------------------------------------------- 9 Cn 1 -9.326077547000494e-02 -9.326077547024464e-02 2.39697e-13 2.10693e-13 2 -1.692785281189027e-01 -1.692785281189371e-01 3.44447e-14 1.69698e-13 3 -1.726142342918725e-01 -1.726142342918910e-01 1.84575e-14 1.11519e-12 ----------------------------------------------------------------------------------------------------- 10 Cn 1 1.305657570671478e-01 1.305657570669327e-01 2.15161e-13 3.08420e-13 2 1.120269952194547e-01 1.120269952194688e-01 1.41276e-14 1.74985e-13 3 -2.426939689052650e-01 -2.426939689052843e-01 1.93179e-14 1.40782e-12 ----------------------------------------------------------------------------------------------------- 11 Cn 1 4.138629700472732e-01 4.138629700472293e-01 4.39093e-14 1.63797e-12 2 -3.392781094792429e-01 -3.392781094793740e-01 1.31062e-13 2.75369e-12 3 3.749085670716329e-01 3.749085670713492e-01 2.83717e-13 2.42278e-12 ----------------------------------------------------------------------------------------------------- 12 Cn 1 -2.814941124408799e-01 -2.814941124408197e-01 6.01186e-14 7.35856e-13 2 2.629489218484208e-01 2.629489218483757e-01 4.50751e-14 5.60496e-13 3 2.801196888330037e-01 2.801196888332874e-01 2.83662e-13 6.14953e-13 ----------------------------------------------------------------------------------------------------- 13 Cn 1 -7.852967540111156e-03 -7.852967540117817e-03 6.66134e-15 7.56478e-14 2 -7.097990135525124e-02 -7.097990135527137e-02 2.01228e-14 1.34767e-13 3 1.260347556357198e-01 1.260347556357044e-01 1.53766e-14 1.56156e-12 ----------------------------------------------------------------------------------------------------- 14 Cn 1 -1.909567268937360e-02 -1.909567268931292e-02 6.06841e-14 2.60479e-13 2 -8.105503687407921e-02 -8.105503687403952e-02 3.96905e-14 2.61291e-13 3 1.809320048457381e-02 1.809320048456489e-02 8.91995e-15 1.11178e-13 ----------------------------------------------------------------------------------------------------- 15 Cn 1 4.849880214073934e-01 4.849880214071303e-01 2.63123e-13 4.33709e-13 2 3.822915673241098e-01 3.822915673240552e-01 5.46785e-14 8.35998e-13 3 -6.722388519831943e-01 -6.722388519831436e-01 5.07372e-14 7.17204e-13 ----------------------------------------------------------------------------------------------------- 16 Cn 1 -1.795324790924659e-01 -1.795324790924958e-01 2.98650e-14 1.37684e-12 2 -5.790468045278088e-02 -5.790468045275090e-02 2.99830e-14 2.10167e-11 * 3 -6.713751978016420e-02 -6.713751978006029e-02 1.03917e-13 5.66269e-13 ----------------------------------------------------------------------------------------------------- 17 Cn 1 -2.535944644502500e+00 -2.535944644500207e+00 2.29328e-12 6.46949e-12 2 -5.489553355793313e-01 -5.489553355790435e-01 2.87770e-13 6.91558e-13 3 -2.552864019278757e+00 -2.552864019277874e+00 8.83293e-13 1.71196e-11 * ----------------------------------------------------------------------------------------------------- 18 Cn 1 2.573080228699929e-01 2.573080228700654e-01 7.25531e-14 2.18936e-13 2 -7.712708969875842e-01 -7.712708969875985e-01 1.43219e-14 1.08101e-11 3 -4.416365008865865e-01 -4.416365008866480e-01 6.15619e-14 4.44089e-13 ----------------------------------------------------------------------------------------------------- 19 Cn 1 2.470699345744853e+00 2.470699345745134e+00 2.80220e-13 1.31140e-11 2 1.050211003246813e-01 1.050211003246518e-01 2.94764e-14 3.50053e-11 * 3 2.649318002095724e+00 2.649318002096050e+00 3.25961e-13 1.57212e-11 ----------------------------------------------------------------------------------------------------- 20 Cn 1 -2.231587873679506e-01 -2.231587873679517e-01 1.16573e-15 5.62578e-13 2 4.222347985530359e-01 4.222347985530386e-01 2.72005e-15 2.88519e-12 3 3.029707941667953e-01 3.029707941670481e-01 2.52798e-13 4.14335e-13 ----------------------------------------------------------------------------------------------------- 21 Cn 1 -1.291150901518465e+00 -1.291150901519259e+00 7.94920e-13 1.81766e-12 2 -6.720323719186839e+00 -6.720323719185100e+00 1.73817e-12 3.04201e-12 3 7.147648947254247e+00 7.147648947254926e+00 6.79456e-13 4.29949e-11 * ----------------------------------------------------------------------------------------------------- 22 Cn 1 2.090282928884894e+00 2.090282928883256e+00 1.63825e-12 1.34870e-12 2 6.978837261278756e-01 6.978837261277333e-01 1.42331e-13 8.02358e-13 3 -1.087507921589648e+00 -1.087507921589435e+00 2.12719e-13 1.32228e-12 ----------------------------------------------------------------------------------------------------- 23 Cn 1 1.034353398823827e-01 1.034353398824179e-01 3.52079e-14 8.08992e-13 2 -3.233055772228949e-01 -3.233055772228650e-01 2.99205e-14 4.36373e-13 3 2.053104719317621e-01 2.053104719318197e-01 5.76483e-14 1.00550e-12 ----------------------------------------------------------------------------------------------------- 24 Cn 1 -1.532315238892002e+00 -1.532315238892618e+00 6.16396e-13 4.33076e-12 2 -2.953113536182131e-02 -2.953113536189867e-02 7.73617e-14 2.03865e-13 3 1.176915130552470e+00 1.176915130552702e+00 2.32259e-13 5.33484e-12 ----------------------------------------------------------------------------------------------------- 25 Cn 1 -4.137407647323310e-01 -4.137407647324838e-01 1.52767e-13 8.42163e-11 * 2 -2.906483327263584e-01 -2.906483327262464e-01 1.12077e-13 3.53850e-12 3 -3.438618767543233e-01 -3.438618767543430e-01 1.97065e-14 1.87012e-12 ----------------------------------------------------------------------------------------------------- 26 Cn 1 -1.759657073440698e-01 -1.759657073441542e-01 8.43492e-14 1.53710e-13 2 2.180366190876053e+00 2.180366190875494e+00 5.59108e-13 4.20419e-12 3 -1.922499797918977e+00 -1.922499797919909e+00 9.31699e-13 3.31242e-11 * ----------------------------------------------------------------------------------------------------- 27 Cn 1 -1.570433926612878e+00 -1.570433926612908e+00 3.08642e-14 1.28033e-11 2 -2.192581648619413e+00 -2.192581648619099e+00 3.14859e-13 5.05063e-12 3 3.100897968332928e+00 3.100897968331762e+00 1.16662e-12 8.10063e-12 ----------------------------------------------------------------------------------------------------- 28 Cn 1 -3.136713616017188e-02 -3.136713616023042e-02 5.85365e-14 6.74946e-14 2 1.320324176403363e-01 1.320324176403730e-01 3.67761e-14 4.00291e-13 3 2.468649410391112e-01 2.468649410391596e-01 4.83502e-14 3.97515e-13 ----------------------------------------------------------------------------------------------------- 29 Cn 1 6.507087653188950e-01 6.507087653192005e-01 3.05533e-13 3.30214e-12 2 -1.818792736116306e+00 -1.818792736116817e+00 5.11369e-13 6.48592e-12 3 -1.971750182569888e+00 -1.971750182569881e+00 6.43929e-15 1.34492e-12 ----------------------------------------------------------------------------------------------------- 30 Cn 1 8.642413162449040e-01 8.642413162448999e-01 4.10783e-15 5.77460e-12 2 8.807234744735146e-01 8.807234744737242e-01 2.09610e-13 5.73075e-12 3 -1.048749368315184e-01 -1.048749368315584e-01 3.99958e-14 1.73389e-13 ----------------------------------------------------------------------------------------------------- 31 Cn 1 1.856222993798905e-01 1.856222993798561e-01 3.43892e-14 1.11203e-12 2 3.199170317969311e-01 3.199170317969082e-01 2.29261e-14 3.34344e-12 3 1.998380028078773e-01 1.998380028078371e-01 4.01623e-14 3.81556e-13 ----------------------------------------------------------------------------------------------------- 32 Cn 1 5.494147324344959e-01 5.494147324340343e-01 4.61631e-13 6.13731e-13 2 1.962778356868122e+00 1.962778356867307e+00 8.14460e-13 1.35780e-12 3 1.759066365486402e+00 1.759066365487422e+00 1.01941e-12 1.10825e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 3.17790e-12 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 = Co | a0 = 3.4656524658203125 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -2.528771083094912e+00 -2.528771083096970e+00 2.05747e-12 6.20450e-11 2 -4.273309848105651e+00 -4.273309848103245e+00 2.40608e-12 1.59632e-11 3 -8.290542097339861e+00 -8.290542097335557e+00 4.30411e-12 3.15730e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.795539972350003e+01 -3.795539972350574e+01 5.71276e-12 1.19179e-10 2 -2.123931367265451e+01 -2.123931367264933e+01 5.17630e-12 4.23199e-11 3 -1.925142378635843e+01 -1.925142378636647e+01 8.03624e-12 1.86233e-11 ----------------------------------------------------------------------------------------------------- 3 Co 1 6.607423670219917e+00 6.607423670216343e+00 3.57403e-12 8.41638e-12 2 -2.070197502614444e+01 -2.070197502614522e+01 7.78044e-13 2.29896e-11 3 3.193033565154131e+00 3.193033565154995e+00 8.63309e-13 2.98486e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 -6.743881073273494e+00 -6.743881073266942e+00 6.55209e-12 1.04849e-11 2 7.000885525951337e+00 7.000885525950141e+00 1.19638e-12 2.00640e-11 3 1.504473641441555e+01 1.504473641442037e+01 4.81926e-12 3.39799e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 4.974156741277383e+00 4.974156741278534e+00 1.15108e-12 5.10214e-11 2 -4.690132098784666e+00 -4.690132098783625e+00 1.04095e-12 3.46256e-11 3 -2.611839572301293e+00 -2.611839572303056e+00 1.76303e-12 1.35814e-09 * ----------------------------------------------------------------------------------------------------- 6 Co 1 2.893124484483380e+01 2.893124484485194e+01 1.81437e-11 7.52998e-11 2 -1.267544736633411e+01 -1.267544736633665e+01 2.53664e-12 1.16067e-11 3 -3.414446532788607e+01 -3.414446532787456e+01 1.15108e-11 8.27995e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.888452189230225e-01 -7.888452189212777e-01 1.74483e-12 1.96387e-12 2 -7.223543957050580e+00 -7.223543957050444e+00 1.35891e-13 2.74012e-11 3 1.833554567734820e-01 1.833554567707281e-01 2.75391e-12 5.30634e-12 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.194844050669971e+01 -2.194844050671139e+01 1.16849e-11 2.80417e-09 * 2 -3.829006649420160e+01 -3.829006649421066e+01 9.05231e-12 1.73777e-10 3 7.444972193506919e+01 7.444972193506717e+01 2.01794e-12 4.26610e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.878692901423945e+01 -2.878692901425247e+01 1.30171e-11 3.02336e-12 2 -1.311770863162024e+01 -1.311770863161576e+01 4.47642e-12 2.00906e-12 3 -1.038311005162625e+01 -1.038311005162765e+01 1.39799e-12 1.44489e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 1.155604901417404e+01 1.155604901417852e+01 4.48352e-12 4.76650e-11 2 3.638105928553929e+01 3.638105928551029e+01 2.90044e-11 2.37250e-11 3 -2.060152362757169e+01 -2.060152362756743e+01 4.25970e-12 2.62297e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -2.905142971498517e+01 -2.905142971496962e+01 1.55467e-11 9.31344e-11 2 -9.365119294926025e+01 -9.365119294910987e+01 1.50379e-10 2.14854e-10 3 -4.216694951137382e+01 -4.216694951139356e+01 1.97389e-11 6.93419e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 -2.571417863349638e+01 -2.571417863346166e+01 3.47242e-11 6.47802e-11 2 1.044810688600861e+02 1.044810688600580e+02 2.80806e-11 2.06796e-10 3 -1.116798577509255e+02 -1.116798577508848e+02 4.06857e-11 4.50058e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 2.631941022913853e+01 2.631941022913581e+01 2.72138e-12 8.13927e-11 2 6.544507428831103e+01 6.544507428823700e+01 7.40386e-11 1.88408e-10 3 -4.558401859282678e+01 -4.558401859281971e+01 7.06990e-12 1.18192e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 -8.555182154988364e-01 -8.555182154989133e-01 7.68274e-14 5.49227e-12 2 2.077851026791640e+00 2.077851026791109e+00 5.31131e-13 7.22800e-12 3 -3.054911747053693e+00 -3.054911747051141e+00 2.55174e-12 4.46887e-12 ----------------------------------------------------------------------------------------------------- 15 Co 1 4.596391749045245e+00 4.596391749046391e+00 1.14575e-12 3.09885e-12 2 1.448374982917672e+01 1.448374982917365e+01 3.07665e-12 3.17684e-11 3 1.494002960526399e+01 1.494002960526630e+01 2.30926e-12 6.28120e-12 ----------------------------------------------------------------------------------------------------- 16 Co 1 5.167505407959711e+01 5.167505407959862e+01 1.50635e-12 1.22547e-10 2 3.310424025899425e+01 3.310424025895827e+01 3.59748e-11 2.22087e-10 3 2.476938357013239e+00 2.476938357012341e+00 8.98392e-13 8.38352e-12 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.352935926072368e+01 -2.352935926072107e+01 2.61124e-12 4.16254e-10 * 2 -1.156658577529369e+01 -1.156658577529996e+01 6.26876e-12 7.47971e-11 3 -2.264831742331739e+01 -2.264831742330300e+01 1.43885e-11 3.31717e-11 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.149101992457127e+01 -1.149101992457287e+01 1.59517e-12 3.24594e-11 2 1.996233016952794e+01 1.996233016953924e+01 1.13012e-11 5.23634e-11 3 -1.249282228644836e+01 -1.249282228644626e+01 2.10321e-12 5.36051e-11 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.317620828256640e+01 2.317620828256790e+01 1.50280e-12 4.72902e-11 2 -1.012613766812020e+01 -1.012613766812506e+01 4.85478e-12 4.49312e-11 3 1.676322611477690e+01 1.676322611477930e+01 2.39808e-12 6.16609e-11 ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.248878420718065e+01 -1.248878420719545e+01 1.47988e-11 4.48530e-11 2 1.329372660103906e+01 1.329372660104453e+01 5.47828e-12 1.20117e-10 3 6.335867206029582e+00 6.335867206028970e+00 6.11955e-13 1.26397e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.054249417026468e+01 -1.054249417026227e+01 2.40874e-12 6.00782e-11 2 -1.763273010645790e+01 -1.763273010645847e+01 5.75540e-13 1.82752e-11 3 -6.667014814804507e+00 -6.667014814800418e+00 4.08917e-12 3.98854e-11 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.770499902643036e+01 1.770499902643707e+01 6.70752e-12 4.21210e-11 2 1.273051824318654e+01 1.273051824318446e+01 2.08544e-12 4.21405e-11 3 7.989456271983895e+00 7.989456271981366e+00 2.52864e-12 1.98597e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.577393406661952e+00 3.577393406660609e+00 1.34337e-12 5.28688e-12 2 1.413390924947778e+00 1.413390924948659e+00 8.81517e-13 3.71245e-11 3 3.686502701861792e+00 3.686502701865565e+00 3.77254e-12 5.44320e-12 ----------------------------------------------------------------------------------------------------- 24 Co 1 2.774453032736357e+01 2.774453032736690e+01 3.33245e-12 1.34968e-11 2 -2.614873055796458e+01 -2.614873055795988e+01 4.70379e-12 4.72866e-12 3 3.304367036119784e+01 3.304367036118791e+01 9.92628e-12 6.85034e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.140254256225527e+01 -1.140254256227215e+01 1.68860e-11 2.91038e-11 2 -1.209714771666105e+02 -1.209714771666277e+02 1.72236e-11 2.93738e-11 3 9.341454891318688e+01 9.341454891317976e+01 7.11964e-12 1.56171e-08 * ----------------------------------------------------------------------------------------------------- 26 Co 1 1.055692193154658e+01 1.055692193154061e+01 5.96678e-12 1.43938e-11 2 5.103175361604787e+01 5.103175361603893e+01 8.93863e-12 2.77325e-11 3 4.280658223026411e+01 4.280658223023552e+01 2.85851e-11 3.34026e-11 ----------------------------------------------------------------------------------------------------- 27 Co 1 -2.707430588190891e+01 -2.707430588191121e+01 2.29505e-12 1.80833e-11 2 1.777937280400424e+01 1.777937280400130e+01 2.94520e-12 2.63363e-11 3 2.164705075368198e+01 2.164705075367537e+01 6.61160e-12 1.85906e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -4.461814235515723e+00 -4.461814235511819e+00 3.90354e-12 2.58655e-11 2 1.823260746939336e+01 1.823260746937332e+01 2.00338e-11 6.09575e-11 3 2.394122109650644e+01 2.394122109650858e+01 2.14229e-12 1.08201e-10 ----------------------------------------------------------------------------------------------------- 29 Co 1 4.039121084128013e+01 4.039121084127958e+01 5.54223e-13 1.78098e-10 2 7.033862370712310e+00 7.033862370712421e+00 1.11022e-13 2.14060e-11 3 -1.462671956898320e+01 -1.462671956898203e+01 1.17595e-12 4.18510e-11 ----------------------------------------------------------------------------------------------------- 30 Co 1 3.068353776337215e+00 3.068353776336040e+00 1.17506e-12 1.59921e-11 2 1.879364289606283e+01 1.879364289605629e+01 6.54055e-12 6.41975e-11 3 -2.799622867612101e+01 -2.799622867614167e+01 2.06661e-11 1.16049e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.703026237591102e+01 1.703026237590921e+01 1.81188e-12 4.67253e-11 2 -3.848948645088876e+01 -3.848948645087422e+01 1.45448e-11 1.25063e-10 3 2.190741643022791e+01 2.190741643022994e+01 2.02860e-12 1.48361e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -2.254589687025207e+01 -2.254589687025758e+01 5.50315e-12 9.98739e-11 2 1.755270359971941e+01 1.755270359971920e+01 2.13163e-13 6.60449e-11 3 3.763874215309418e-01 3.763874215221508e-01 8.79102e-12 2.58272e-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 = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 2.33563e-11 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 = Cr | a0 = 3.8232297897338867 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -7.264788903450794e+00 -7.264788903445504e+00 5.29088e-12 3.91056e-11 2 -4.387999633511816e+00 -4.387999633511665e+00 1.50990e-13 9.26192e-12 3 -6.115501159445376e+00 -6.115501159441427e+00 3.94884e-12 3.81633e-11 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -1.734191895240045e+00 -1.734191895246091e+00 6.04605e-12 1.10035e-10 2 4.238968635682912e+01 4.238968635683113e+01 2.01084e-12 5.02993e-11 3 -7.352547302768727e+01 -7.352547302768842e+01 1.15108e-12 1.25297e-10 ----------------------------------------------------------------------------------------------------- 3 Cr 1 3.609385310590852e+00 3.609385310591157e+00 3.05089e-13 2.30558e-11 2 -5.324834001524878e+01 -5.324834001521893e+01 2.98499e-11 1.25894e-10 3 4.297112652463306e+01 4.297112652459528e+01 3.77867e-11 1.28310e-10 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.933405829257176e+01 -1.933405829257374e+01 1.97886e-12 6.42402e-11 2 -2.062899454367069e+00 -2.062899454362080e+00 4.98890e-12 1.54521e-11 3 2.692440595185709e+01 2.692440595185847e+01 1.38201e-12 1.18270e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -1.459044745008194e+01 -1.459044745007717e+01 4.77662e-12 1.37188e-11 2 -3.225557293325175e+00 -3.225557293327574e+00 2.39941e-12 2.04254e-11 3 -1.648446494121172e+01 -1.648446494121978e+01 8.06111e-12 3.18749e-11 ----------------------------------------------------------------------------------------------------- 6 Cr 1 2.306955949362737e+00 2.306955949364966e+00 2.22844e-12 8.95195e-12 2 -3.355471766917682e+00 -3.355471766917578e+00 1.03917e-13 4.12381e-12 3 2.976344941298087e-01 2.976344941247741e-01 5.03464e-12 6.79881e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.333832168458264e+01 1.333832168457442e+01 8.21387e-12 2.00604e-11 2 2.586823108427399e+00 2.586823108426996e+00 4.03233e-13 4.32601e-11 3 1.605183848717962e+01 1.605183848717660e+01 3.01625e-12 4.30234e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 3.451857392926383e+01 3.451857392926293e+01 8.95284e-13 7.93676e-12 2 1.613195737693300e+01 1.613195737692860e+01 4.39471e-12 1.10308e-10 3 2.908812751191280e+01 2.908812751190938e+01 3.42126e-12 7.60139e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 2.167319443871797e+00 2.167319443872946e+00 1.14886e-12 6.22613e-12 2 1.993734898900649e+01 1.993734898900671e+01 2.20268e-13 2.20268e-11 3 -1.505329749505705e+01 -1.505329749506403e+01 6.97931e-12 2.70258e-10 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -4.770139947079168e+00 -4.770139947086989e+00 7.82041e-12 2.18368e-11 2 3.858631609356652e+00 3.858631609361320e+00 4.66827e-12 2.02265e-11 3 4.424525934882917e+00 4.424525934882460e+00 4.56524e-13 2.65796e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.082852577288365e+00 1.082852577296768e+00 8.40350e-12 2.02665e-11 2 -3.378355329435168e+01 -3.378355329437148e+01 1.98028e-11 1.64185e-10 3 -2.863959119237419e+01 -2.863959119236621e+01 7.97584e-12 1.99886e-10 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -7.562548823208000e+00 -7.562548823212271e+00 4.27125e-12 1.78737e-11 2 -9.659214330517672e-02 -9.659214330429712e-02 8.79602e-13 1.93853e-11 3 -9.837094948541017e+00 -9.837094948546103e+00 5.08571e-12 3.24576e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 2.331678225404852e+00 2.331678225402818e+00 2.03437e-12 3.13816e-11 2 -2.024529615191802e+00 -2.024529615188540e+00 3.26184e-12 5.65974e-11 3 4.360117604800602e+00 4.360117604796282e+00 4.32010e-12 6.75735e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -1.640801800561072e+00 -1.640801800561274e+00 2.01839e-13 3.12672e-11 2 -1.104342267359573e+00 -1.104342267363623e+00 4.04987e-12 1.51152e-11 3 1.875199160855616e-01 1.875199160902556e-01 4.69402e-12 1.07610e-10 ----------------------------------------------------------------------------------------------------- 15 Cr 1 1.417279928606388e+00 1.417279928600819e+00 5.56954e-12 5.19251e-11 2 -1.945392301252225e+01 -1.945392301251745e+01 4.80327e-12 5.00968e-11 3 -1.367600377033034e+01 -1.367600377032626e+01 4.07674e-12 8.40163e-11 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -4.393883957991481e+01 -4.393883957989049e+01 2.43219e-11 1.20039e-10 2 4.680063829792532e+00 4.680063829801913e+00 9.38094e-12 6.14735e-11 3 -4.242306053902500e+01 -4.242306053901716e+01 7.84439e-12 7.37685e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.162819245543078e+01 -2.162819245540298e+01 2.78000e-11 1.71632e-11 2 -2.646214805977834e+01 -2.646214805976529e+01 1.30491e-11 4.28564e-11 3 5.240005118867699e+00 5.240005118875057e+00 7.35856e-12 2.47733e-10 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.874792279663009e+01 2.874792279660823e+01 2.18598e-11 2.14469e-09 * 2 2.677123806315807e+01 2.677123806314377e+01 1.42997e-11 1.22089e-10 3 -1.130801082741757e+01 -1.130801082740703e+01 1.05409e-11 1.92575e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.414087024108501e+00 -1.414087024108999e+00 4.97602e-13 2.30280e-11 2 -2.777534751527777e+00 -2.777534751528175e+00 3.97460e-13 1.31148e-11 3 5.830506565189146e+00 5.830506565183158e+00 5.98810e-12 3.62190e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -1.115002753527254e+01 -1.115002753526119e+01 1.13456e-11 5.51204e-11 2 -1.561777404668708e+01 -1.561777404669401e+01 6.93134e-12 2.26610e-11 3 2.125348467747368e+01 2.125348467747003e+01 3.64864e-12 4.05613e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 2.157537275841961e-01 2.157537275806079e-01 3.58816e-12 1.64153e-11 2 1.454216485807406e+00 1.454216485807337e+00 6.86118e-14 2.60383e-11 3 -6.148525922874666e+00 -6.148525922870702e+00 3.96394e-12 1.51346e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 5.232183166881524e+00 5.232183166883122e+00 1.59783e-12 1.12852e-11 2 8.422695385827915e+00 8.422695385822127e+00 5.78737e-12 1.01572e-11 3 -1.877198914923611e+01 -1.877198914923367e+01 2.43361e-12 3.03846e-10 ----------------------------------------------------------------------------------------------------- 23 Cr 1 2.044529609027950e-01 2.044529609025974e-01 1.97564e-13 2.65665e-11 2 -8.416400353987779e+00 -8.416400353981064e+00 6.71463e-12 2.26663e-12 3 1.018388802355929e+01 1.018388802357697e+01 1.76854e-11 4.54783e-11 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -3.302320345923501e+01 -3.302320345921921e+01 1.58025e-11 4.05649e-11 2 -5.421295310445207e+01 -5.421295310448508e+01 3.30118e-11 1.49846e-10 3 3.478096793059180e+01 3.478096793059848e+01 6.67910e-12 1.23606e-10 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.951509606005635e+01 -1.951509606004182e+01 1.45342e-11 6.17923e-11 2 -3.653916014182298e+01 -3.653916014182893e+01 5.94724e-12 1.23165e-10 3 -5.979660688431075e+01 -5.979660688429581e+01 1.49356e-11 1.28040e-10 ----------------------------------------------------------------------------------------------------- 26 Cr 1 3.070761089319280e+01 3.070761089320412e+01 1.13225e-11 1.17630e-10 2 3.556612992333976e+01 3.556612992332897e+01 1.07931e-11 4.52701e-10 * 3 6.959624401361744e+00 6.959624401359902e+00 1.84208e-12 1.32641e-11 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.555362942977840e+01 2.555362942976907e+01 9.33298e-12 4.41354e-11 2 -3.236007007826297e+01 -3.236007007825214e+01 1.08358e-11 5.21894e-11 3 1.004784440257400e+01 1.004784440256579e+01 8.21210e-12 2.33378e-11 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.898969259121181e+01 -2.898969259121976e+01 7.94742e-12 1.12720e-10 2 6.794337965545530e+01 6.794337965546234e+01 7.03437e-12 2.81588e-10 3 5.602082068929444e+01 5.602082068939273e+01 9.82894e-11 1.35927e-10 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -2.827907270844677e+01 -2.827907270845337e+01 6.59739e-12 1.30569e-10 2 1.495904375645833e+01 1.495904375646440e+01 6.06626e-12 5.87441e-12 3 -5.115361070838668e+01 -5.115361070838704e+01 3.62377e-13 7.16796e-11 ----------------------------------------------------------------------------------------------------- 30 Cr 1 4.366300046614774e+01 4.366300046609079e+01 5.69500e-11 1.68647e-10 2 1.984225856818746e+01 1.984225856819551e+01 8.04690e-12 7.17755e-11 3 5.664444152844364e+01 5.664444152842808e+01 1.55680e-11 1.90980e-10 ----------------------------------------------------------------------------------------------------- 31 Cr 1 4.091590882484211e+01 4.091590882482122e+01 2.08829e-11 1.25006e-10 2 2.631696641486259e+01 2.631696641486745e+01 4.86011e-12 3.46994e-11 3 2.114251875476019e+01 2.114251875476531e+01 5.11946e-12 4.19114e-11 ----------------------------------------------------------------------------------------------------- 32 Cr 1 8.822359210938229e+00 8.822359210947837e+00 9.60831e-12 3.57243e-11 2 8.268809509177952e+00 8.268809509178102e+00 1.49214e-13 5.27063e-11 3 5.238320483006866e-01 5.238320482986768e-01 2.00984e-12 3.17208e-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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 2.50321e-11 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 = Cs | a0 = 6.7112836837768555 | (Configuration in file "config-Cs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -1.873112862985845e+00 -1.873112862985050e+00 7.94920e-13 7.90434e-12 2 -1.845258823055123e+00 -1.845258823054452e+00 6.71463e-13 1.17244e-11 3 -1.759667559851892e+00 -1.759667559851820e+00 7.28306e-14 1.70686e-12 ----------------------------------------------------------------------------------------------------- 2 Cs 1 4.161771892574865e-01 4.161771892576551e-01 1.68587e-13 7.28528e-13 2 2.977002818328300e+00 2.977002818328156e+00 1.43441e-13 1.05502e-11 3 -2.890053522670200e+00 -2.890053522668863e+00 1.33626e-12 1.56168e-11 ----------------------------------------------------------------------------------------------------- 3 Cs 1 -1.128697109353560e+00 -1.128697109351539e+00 2.02127e-12 6.02052e-12 2 -2.850257538216953e+00 -2.850257538215943e+00 1.00986e-12 4.91784e-12 3 3.974730314298135e+00 3.974730314297622e+00 5.12923e-13 3.25380e-11 * ----------------------------------------------------------------------------------------------------- 4 Cs 1 -1.327313549644138e+00 -1.327313549645128e+00 9.89875e-13 1.68443e-12 2 1.689221368205882e+00 1.689221368205703e+00 1.78968e-13 3.04645e-12 3 1.575650641334414e+00 1.575650641334184e+00 2.29816e-13 4.73788e-11 * ----------------------------------------------------------------------------------------------------- 5 Cs 1 1.138003539043348e+00 1.138003539042820e+00 5.28022e-13 1.94260e-11 2 -8.059844166596045e-01 -8.059844166601420e-01 5.37459e-13 2.33347e-12 3 -2.334359920332636e+00 -2.334359920332942e+00 3.06866e-13 2.95142e-12 ----------------------------------------------------------------------------------------------------- 6 Cs 1 -3.842546319405025e-01 -3.842546319397415e-01 7.61002e-13 1.73633e-12 2 2.506048297484733e-01 2.506048297485456e-01 7.23310e-14 1.63486e-12 3 -1.190561353347941e-01 -1.190561353350787e-01 2.84592e-13 3.35282e-12 ----------------------------------------------------------------------------------------------------- 7 Cs 1 7.005120416437173e-01 7.005120416436279e-01 8.93730e-14 2.05858e-12 2 -7.034418775632531e-02 -7.034418775553315e-02 7.92158e-13 3.33471e-12 3 1.229773173192055e+00 1.229773173191719e+00 3.36620e-13 5.78959e-12 ----------------------------------------------------------------------------------------------------- 8 Cs 1 1.603052539557121e+00 1.603052539556195e+00 9.26148e-13 9.37384e-12 2 1.318551444303442e+00 1.318551444303460e+00 1.79856e-14 1.39644e-12 3 3.319735018116192e-01 3.319735018108106e-01 8.08575e-13 9.08773e-13 ----------------------------------------------------------------------------------------------------- 9 Cs 1 -1.444022840493317e+00 -1.444022840493048e+00 2.68674e-13 4.87987e-12 2 -1.783444198255354e+00 -1.783444198256191e+00 8.37552e-13 8.65175e-12 3 -9.854717128732444e-01 -9.854717128725670e-01 6.77458e-13 6.45750e-12 ----------------------------------------------------------------------------------------------------- 10 Cs 1 9.930343676255827e-01 9.930343676263117e-01 7.28972e-13 5.20239e-12 2 1.125038451638412e+00 1.125038451637710e+00 7.01661e-13 5.26823e-12 3 3.537084504145207e-01 3.537084504149971e-01 4.76397e-13 6.44446e-12 ----------------------------------------------------------------------------------------------------- 11 Cs 1 -1.120465985257925e+00 -1.120465985258290e+00 3.65041e-13 1.85061e-11 2 5.200762890571025e-01 5.200762890568337e-01 2.68785e-13 5.11972e-11 * 3 1.647561361151064e+00 1.647561361151945e+00 8.80407e-13 4.90803e-11 * ----------------------------------------------------------------------------------------------------- 12 Cs 1 -1.670180601007558e+00 -1.670180601007251e+00 3.07088e-13 4.82547e-12 2 1.523667521385411e+00 1.523667521386052e+00 6.41709e-13 5.70943e-12 3 -2.206822662784143e+00 -2.206822662780324e+00 3.81828e-12 5.10925e-12 ----------------------------------------------------------------------------------------------------- 13 Cs 1 1.438378951478304e+00 1.438378951477016e+00 1.28830e-12 3.08065e-12 2 -4.846857120374393e-01 -4.846857120383785e-01 9.39193e-13 2.28506e-12 3 -1.662940954335583e+00 -1.662940954335641e+00 5.79536e-14 8.62288e-12 ----------------------------------------------------------------------------------------------------- 14 Cs 1 5.124539383241912e-01 5.124539383248229e-01 6.31717e-13 3.04312e-12 2 1.472665133522632e+00 1.472665133522342e+00 2.90212e-13 6.42908e-12 3 -1.995769090842071e+00 -1.995769090840761e+00 1.31051e-12 1.15965e-11 ----------------------------------------------------------------------------------------------------- 15 Cs 1 1.975349267636030e-01 1.975349267635917e-01 1.12688e-14 5.82223e-12 2 -1.836881610881360e+00 -1.836881610880091e+00 1.26876e-12 3.70814e-12 3 1.700563668342340e+00 1.700563668342939e+00 5.98410e-13 8.41949e-12 ----------------------------------------------------------------------------------------------------- 16 Cs 1 -2.299945035767613e+00 -2.299945035768098e+00 4.85390e-13 9.83702e-12 2 5.918662264383350e-01 5.918662264380788e-01 2.56128e-13 4.96125e-12 3 -5.316887930482855e-01 -5.316887930489430e-01 6.57474e-13 7.44749e-12 ----------------------------------------------------------------------------------------------------- 17 Cs 1 3.133373210378734e-02 3.133373210440484e-02 6.17506e-13 3.73256e-12 2 -1.668460448919191e-01 -1.668460448923365e-01 4.17416e-13 3.05761e-12 3 -2.166769182346089e-01 -2.166769182342172e-01 3.91714e-13 6.15424e-12 ----------------------------------------------------------------------------------------------------- 18 Cs 1 1.660832945088580e+00 1.660832945090680e+00 2.10010e-12 6.92868e-12 2 -1.395246602703234e+00 -1.395246602701090e+00 2.14317e-12 1.72120e-11 3 -3.207758375144578e+00 -3.207758375145169e+00 5.91527e-13 1.31666e-10 * ----------------------------------------------------------------------------------------------------- 19 Cs 1 -1.360554052239161e+00 -1.360554052237186e+00 1.97553e-12 7.57372e-12 2 -6.369580028692644e-01 -6.369580028687123e-01 5.52114e-13 1.29385e-12 3 5.817257271253428e-01 5.817257271253173e-01 2.54241e-14 1.19804e-12 ----------------------------------------------------------------------------------------------------- 20 Cs 1 -2.551488885617037e+00 -2.551488885614891e+00 2.14584e-12 4.48397e-12 2 -2.058729535487182e+00 -2.058729535488069e+00 8.87290e-13 7.52198e-12 3 1.892156659294700e+00 1.892156659294260e+00 4.40092e-13 2.16316e-12 ----------------------------------------------------------------------------------------------------- 21 Cs 1 1.076829211714351e+00 1.076829211718738e+00 4.38627e-12 5.90239e-12 2 -7.580643793989651e-01 -7.580643794022728e-01 3.30769e-12 2.42895e-12 3 -5.802078228154356e-01 -5.802078228158619e-01 4.26326e-13 2.49778e-12 ----------------------------------------------------------------------------------------------------- 22 Cs 1 1.583020779829671e-02 1.583020779857120e-02 2.74492e-13 3.45344e-12 2 -2.796200582284789e-01 -2.796200582260991e-01 2.37971e-12 2.55385e-12 3 1.912812045450898e-01 1.912812045457880e-01 6.98136e-13 6.85016e-12 ----------------------------------------------------------------------------------------------------- 23 Cs 1 3.958613213607508e-01 3.958613213616520e-01 9.01279e-13 1.97548e-12 2 -3.869504703453534e-01 -3.869504703452416e-01 1.11799e-13 6.89965e-12 3 2.319261233874394e-02 2.319261233778208e-02 9.61856e-13 8.19957e-12 ----------------------------------------------------------------------------------------------------- 24 Cs 1 1.311707978360196e+00 1.311707978359542e+00 6.54365e-13 1.55316e-11 2 1.852792224096374e+00 1.852792224096403e+00 2.93099e-14 2.51021e-12 3 7.161751451954033e-01 7.161751451939706e-01 1.43263e-12 3.49210e-12 ----------------------------------------------------------------------------------------------------- 25 Cs 1 -2.278131065998717e+00 -2.278131065997781e+00 9.36584e-13 1.19988e-11 2 -2.031325501592165e+00 -2.031325501590853e+00 1.31228e-12 2.49267e-12 3 -1.447521993517619e+00 -1.447521993515500e+00 2.11897e-12 3.62266e-12 ----------------------------------------------------------------------------------------------------- 26 Cs 1 3.097699323645235e+00 3.097699323649376e+00 4.14113e-12 7.69829e-12 2 1.635907878698183e+00 1.635907878701335e+00 3.15215e-12 2.67208e-12 3 1.351189923841866e+00 1.351189923842326e+00 4.59632e-13 4.03144e-12 ----------------------------------------------------------------------------------------------------- 27 Cs 1 2.120704101781060e+00 2.120704101779305e+00 1.75548e-12 9.53460e-13 2 2.635386623527515e+00 2.635386623526503e+00 1.01208e-12 3.69766e-11 * 3 1.884766178811843e+00 1.884766178810112e+00 1.73084e-12 3.81317e-12 ----------------------------------------------------------------------------------------------------- 28 Cs 1 -1.836709749710631e-01 -1.836709749698802e-01 1.18289e-12 9.73027e-13 2 7.810591790224612e-01 7.810591790227431e-01 2.81886e-13 1.73206e-12 3 9.105621712046452e-01 9.105621712036541e-01 9.91096e-13 4.40992e-12 ----------------------------------------------------------------------------------------------------- 29 Cs 1 3.826764674845522e-01 3.826764674835089e-01 1.04328e-12 6.50896e-12 2 -9.446336651683749e-01 -9.446336651686250e-01 2.50133e-13 6.11922e-12 3 4.437512378601115e-01 4.437512378594146e-01 6.96887e-13 5.35205e-12 ----------------------------------------------------------------------------------------------------- 30 Cs 1 1.640651956656567e+00 1.640651956656552e+00 1.55431e-14 5.18185e-12 2 -1.519010086237907e-02 -1.519010086249574e-02 1.16676e-13 9.47808e-12 3 8.144557382291950e-01 8.144557382308171e-01 1.62204e-12 7.40430e-12 ----------------------------------------------------------------------------------------------------- 31 Cs 1 -4.078945200659545e-01 -4.078945200652682e-01 6.86284e-13 2.76112e-12 2 -2.261202855412445e-01 -2.261202855395490e-01 1.69548e-12 1.71174e-12 3 -5.005954224759578e-01 -5.005954224760576e-01 9.98090e-14 2.88047e-12 ----------------------------------------------------------------------------------------------------- 32 Cs 1 -7.035426243443396e-01 -7.035426243444176e-01 7.80487e-14 4.39337e-12 2 2.027011459781953e-01 2.027011459768910e-01 1.30437e-12 3.82722e-12 3 8.153731752699561e-01 8.153731752706801e-01 7.23976e-13 7.52254e-12 ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 4.14725e-11 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 = Cu | a0 = 3.6306867599487305 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.241168919165220e+00 2.241168919166171e+00 9.50351e-13 1.44573e-11 2 1.697041280404910e+00 1.697041280406581e+00 1.67066e-12 4.77456e-11 3 1.192547882763404e+00 1.192547882764367e+00 9.62785e-13 5.89995e-12 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.880675458272179e+01 -5.880675458273992e+01 1.81259e-11 7.84723e-11 2 3.886436727336078e+01 3.886436727338472e+01 2.39453e-11 8.39599e-10 * 3 -1.533832578962639e+00 -1.533832578960203e+00 2.43583e-12 1.68221e-12 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.074706956996361e+01 2.074706956994666e+01 1.69535e-11 9.31593e-11 2 -3.205204591932088e+01 -3.205204591931936e+01 1.52056e-12 3.79785e-11 3 -3.435327734721238e+01 -3.435327734721196e+01 4.19220e-13 2.15223e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.101753517637302e+02 -1.101753517637641e+02 3.38218e-11 5.51012e-10 * 2 -8.603923718385354e+01 -8.603923718380823e+01 4.53184e-11 8.95682e-10 * 3 7.539571650784302e+00 7.539571650783341e+00 9.61897e-13 2.69118e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.313427779307628e+01 3.313427779308661e+01 1.03313e-11 2.61288e-10 2 -6.593999259732728e+01 -6.593999259733755e+01 1.02744e-11 3.15353e-10 3 3.240108901729793e+00 3.240108901730868e+00 1.07470e-12 1.94436e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 3.701172807408154e+01 3.701172807409525e+01 1.37064e-11 4.43784e-10 2 1.786144081590983e+01 1.786144081589129e+01 1.85452e-11 2.53902e-10 3 -1.988777849480581e+01 -1.988777849481875e+01 1.29425e-11 1.89182e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 2.359440486289946e+01 2.359440486289522e+01 4.24194e-12 4.79154e-11 2 5.846391448177525e-01 5.846391448224253e-01 4.67282e-12 1.27400e-11 3 -2.092085835257833e+01 -2.092085835260366e+01 2.53308e-11 6.27054e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.159545498110718e+02 -1.159545498110978e+02 2.60627e-11 2.18009e-10 2 -9.729206760197181e+01 -9.729206760203594e+01 6.41336e-11 1.21219e-10 3 2.050129896881479e+01 2.050129896881143e+01 3.36797e-12 2.84537e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -4.624063746783026e+00 -4.624063746778869e+00 4.15756e-12 2.71410e-11 2 -1.871947953189865e+01 -1.871947953189790e+01 7.56728e-13 1.32381e-10 3 -3.824667754880118e+01 -3.824667754880848e+01 7.29727e-12 2.14655e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -2.737243686063568e+01 -2.737243686061651e+01 1.91704e-11 6.39666e-11 2 2.212033465670691e+01 2.212033465670664e+01 2.66454e-13 7.08589e-11 3 -1.461904955349433e+01 -1.461904955349923e+01 4.90274e-12 1.75541e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 9.576663383289056e+01 9.576663383290884e+01 1.82752e-11 9.51275e-11 2 8.771467538815497e+01 8.771467538814852e+01 6.45173e-12 1.94504e-10 3 2.853702252144314e+01 2.853702252144287e+01 2.66454e-13 3.44507e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.981367613837385e-01 6.981367613858719e-01 2.13340e-12 7.50455e-12 2 3.119219647597118e+01 3.119219647596125e+01 9.93339e-12 2.33342e-11 3 2.863426380875255e+01 2.863426380875519e+01 2.63611e-12 4.91944e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 3.990424308117283e+01 3.990424308117119e+01 1.64135e-12 7.01299e-10 * 2 -1.010180039182630e+01 -1.010180039181316e+01 1.31397e-11 8.42508e-11 3 -2.778196739694855e+01 -2.778196739695807e+01 9.51772e-12 8.44089e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -9.493537019376906e-01 -9.493537019426547e-01 4.96403e-12 1.42352e-11 2 -1.391229016397997e+00 -1.391229016390094e+00 7.90257e-12 1.51721e-11 3 2.856089853131567e+00 2.856089853131456e+00 1.10134e-13 3.14753e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 7.637042843085366e+01 7.637042843080359e+01 5.00791e-11 1.15205e-09 * 2 1.533874472140947e+02 1.533874472140940e+02 6.53699e-13 2.97263e-10 3 -8.446470369545744e+01 -8.446470369542131e+01 3.61382e-11 1.04308e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.402301195905082e+01 1.402301195906253e+01 1.17168e-11 7.93072e-11 2 1.648007816416790e+01 1.648007816416426e+01 3.64508e-12 2.87947e-11 3 -6.519657036211289e+00 -6.519657036189056e+00 2.22329e-11 1.28706e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.729869674138646e+01 -4.729869674138722e+01 7.60281e-13 9.95044e-11 2 -2.255424442798724e+00 -2.255424442793753e+00 4.97113e-12 3.09703e-11 3 -3.187688357963674e+01 -3.187688357963770e+01 9.59233e-13 6.63292e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.359051722880114e+01 1.359051722880794e+01 6.79634e-12 2.92566e-11 2 1.548893219412287e+01 1.548893219412632e+01 3.45324e-12 1.68328e-11 3 1.287885945452781e+01 1.287885945453583e+01 8.01315e-12 5.31966e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.257616654047452e+01 4.257616654046004e+01 1.44809e-11 3.42482e-12 2 -1.647752439758072e+01 -1.647752439757644e+01 4.28457e-12 1.10145e-10 3 3.012312686234564e+01 3.012312686234836e+01 2.72138e-12 1.06457e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.907706721629697e+01 -2.907706721629838e+01 1.40332e-12 1.91775e-11 2 6.084301648019763e-01 6.084301648007912e-01 1.18516e-12 1.20097e-10 3 1.544278387019752e+01 1.544278387018107e+01 1.64455e-11 3.65858e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.673830836522044e+01 -5.673830836519866e+01 2.17852e-11 4.03659e-11 2 -2.203451771169317e+00 -2.203451771173597e+00 4.28013e-12 2.42344e-11 3 -6.269050133017279e+00 -6.269050133014685e+00 2.59348e-12 6.19371e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.247839914028835e+01 1.247839914029140e+01 3.05000e-12 2.12736e-11 2 -6.275757366803631e+01 -6.275757366805044e+01 1.41327e-11 1.15094e-10 3 6.919689650130164e+01 6.919689650116291e+01 1.38726e-10 2.24276e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 3.278714462798055e+01 3.278714462797829e+01 2.25242e-12 6.03251e-11 2 -1.027661280128784e+01 -1.027661280127931e+01 8.52651e-12 7.46034e-11 3 3.266566994399812e+01 3.266566994401062e+01 1.24984e-11 9.90141e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.769713870322950e-01 6.769713870255749e-01 6.72007e-12 2.06327e-10 2 3.211974899613131e+00 3.211974899613595e+00 4.64073e-13 3.05640e-11 3 -6.557959039120771e-01 -6.557959039145581e-01 2.48102e-12 2.98213e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.261648181373806e+01 -2.261648181375134e+01 1.32800e-11 1.44134e-11 2 -1.815765149675051e+02 -1.815765149673570e+02 1.48077e-10 1.36225e-10 3 -1.826497401628471e+02 -1.826497401627047e+02 1.42364e-10 3.80766e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.318280841560833e+02 -1.318280841561387e+02 5.54223e-11 3.34637e-10 2 1.718043797449719e+02 1.718043797448705e+02 1.01409e-10 5.09800e-10 * 3 -4.167949210327966e+01 -4.167949210327521e+01 4.44800e-12 2.82938e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.740126603369871e+01 1.740126603369497e+01 3.73390e-12 6.42153e-11 2 -1.076288453548683e+01 -1.076288453546695e+01 1.98828e-11 8.88125e-11 3 6.029335090167893e+01 6.029335090165534e+01 2.35900e-11 1.90624e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.708246043264946e+01 -3.708246043265729e+01 7.82308e-12 1.30804e-10 2 1.656696518111293e+02 1.656696518111020e+02 2.72848e-11 3.60956e-11 3 1.728578596890735e+02 1.728578596890356e+02 3.78577e-11 7.40812e-10 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.604832748340049e+02 1.604832748340406e+02 3.56692e-11 6.58446e-10 * 2 -1.599132746663694e+02 -1.599132746663845e+02 1.51488e-11 1.34128e-09 * 3 -1.810371137906989e+01 -1.810371137907316e+01 3.26494e-12 4.51230e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.035386676243557e+00 -1.035386676255461e+00 1.19040e-11 9.92733e-11 2 1.709542082781402e+01 1.709542082780105e+01 1.29674e-11 1.70814e-11 3 -6.682734066911443e+00 -6.682734066913071e+00 1.62803e-12 2.11546e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.680059125771026e+00 -4.680059125767517e+00 3.50919e-12 1.85647e-11 2 -4.402057718297043e+00 -4.402057718296199e+00 8.44658e-13 1.44986e-11 3 1.934086364808999e+01 1.934086364809489e+01 4.89564e-12 4.68958e-12 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.475421191745126e+01 2.475421191744865e+01 2.61124e-12 8.99405e-11 2 1.838016115508569e+01 1.838016115509035e+01 4.65761e-12 3.41096e-11 3 3.094489487451341e+01 3.094489487452633e+01 1.29141e-11 4.12612e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 1.14972e-11 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 = Db | a0 = 4.098282814025879 | (Configuration in file "config-Db.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Db 1 -4.462550903363871e+01 -4.462550903362853e+01 1.01750e-11 2.98613e-10 2 -6.631744596937301e+01 -6.631744596938601e+01 1.30029e-11 3.87104e-11 3 -3.377890346368854e+01 -3.377890346370075e+01 1.22071e-11 2.44867e-10 ----------------------------------------------------------------------------------------------------- 2 Db 1 1.780862983293124e+02 1.780862983293055e+02 6.87805e-12 1.24942e-10 2 -6.771696425161339e+01 -6.771696425158972e+01 2.36753e-11 2.40590e-11 3 -1.646749723897540e+01 -1.646749723897442e+01 9.76996e-13 1.42109e-12 ----------------------------------------------------------------------------------------------------- 3 Db 1 -1.895917421582025e+01 -1.895917421581267e+01 7.57794e-12 2.33715e-10 2 2.152058731693705e+00 2.152058731699374e+00 5.66880e-12 7.88689e-11 3 -6.925132903107184e+00 -6.925132903106411e+00 7.73603e-13 1.76974e-10 ----------------------------------------------------------------------------------------------------- 4 Db 1 -5.125353194629576e+01 -5.125353194629880e+01 3.04112e-12 9.28040e-11 2 6.260280203592745e+01 6.260280203593603e+01 8.58336e-12 1.78062e-11 3 -2.405409762804366e+01 -2.405409762803604e+01 7.62412e-12 3.83515e-11 ----------------------------------------------------------------------------------------------------- 5 Db 1 -6.507497627797721e+01 -6.507497627791965e+01 5.75682e-11 2.54303e-10 2 -3.332190420515970e+01 -3.332190420517157e+01 1.18661e-11 2.20012e-10 3 -4.967793609044408e+01 -4.967793609044099e+01 3.09086e-12 6.57224e-10 ----------------------------------------------------------------------------------------------------- 6 Db 1 4.720811413867837e+01 4.720811413868745e+01 9.08074e-12 1.05715e-10 2 1.656615777582147e+02 1.656615777582320e+02 1.72804e-11 3.91708e-10 3 -1.496200397341675e+02 -1.496200397342072e+02 3.96767e-11 3.29976e-11 ----------------------------------------------------------------------------------------------------- 7 Db 1 2.395874821598023e+01 2.395874821599926e+01 1.90390e-11 4.94467e-11 2 -1.408657367544722e+02 -1.408657367544861e+02 1.38982e-11 2.31864e-10 3 1.834531700723947e+02 1.834531700722490e+02 1.45690e-10 6.54126e-10 ----------------------------------------------------------------------------------------------------- 8 Db 1 -4.622330086025006e+01 -4.622330086024527e+01 4.78906e-12 2.34024e-10 2 -2.905753765645806e+01 -2.905753765646913e+01 1.10703e-11 1.83000e-11 3 -5.171169978977279e+01 -5.171169978977914e+01 6.35225e-12 2.50253e-11 ----------------------------------------------------------------------------------------------------- 9 Db 1 -1.257276193672341e+02 -1.257276193672196e+02 1.45235e-11 1.16870e-10 2 1.190264977885486e+02 1.190264977885558e+02 7.17648e-12 2.43034e-10 3 -4.855382612755339e+00 -4.855382612747742e+00 7.59659e-12 2.19647e-11 ----------------------------------------------------------------------------------------------------- 10 Db 1 -1.323780382988456e+01 -1.323780382989275e+01 8.18368e-12 2.91269e-11 2 1.331796085549581e+01 1.331796085549444e+01 1.36602e-12 1.57685e-10 3 -1.413026230221482e+01 -1.413026230221441e+01 4.01457e-13 9.91740e-12 ----------------------------------------------------------------------------------------------------- 11 Db 1 4.470478485130217e+01 4.470478485132267e+01 2.04992e-11 6.14619e-11 2 -2.866963451499593e+01 -2.866963451498401e+01 1.19229e-11 2.00586e-11 3 -3.412444962742190e+01 -3.412444962742788e+01 5.98277e-12 3.92220e-11 ----------------------------------------------------------------------------------------------------- 12 Db 1 -5.001628136148754e+01 -5.001628136148896e+01 1.42109e-12 4.55103e-11 2 1.468346212292919e+01 1.468346212291990e+01 9.29212e-12 6.21174e-11 3 -3.815954120118664e+01 -3.815954120118891e+01 2.26663e-12 1.47857e-10 ----------------------------------------------------------------------------------------------------- 13 Db 1 -3.084663223634513e+01 -3.084663223632583e+01 1.93019e-11 8.10587e-11 2 -6.116616521940155e+01 -6.116616521935776e+01 4.37907e-11 9.19371e-11 3 -1.074437622512451e+01 -1.074437622513727e+01 1.27631e-11 1.85025e-11 ----------------------------------------------------------------------------------------------------- 14 Db 1 5.289898967901290e+01 5.289898967898715e+01 2.57501e-11 2.74525e-10 2 4.189789030683789e+01 4.189789030686246e+01 2.45777e-11 3.30026e-10 3 -1.921713198221288e+01 -1.921713198221649e+01 3.61311e-12 2.29150e-11 ----------------------------------------------------------------------------------------------------- 15 Db 1 2.663744179698384e+01 2.663744179698938e+01 5.53868e-12 3.03292e-10 2 3.249546815341353e+01 3.249546815340332e+01 1.02105e-11 1.65350e-10 3 3.206432620257860e+01 3.206432620258914e+01 1.05373e-11 3.10571e-10 ----------------------------------------------------------------------------------------------------- 16 Db 1 -1.747797487250959e+01 -1.747797487250738e+01 2.21689e-12 7.34524e-11 2 -3.494697861072776e+00 -3.494697861076966e+00 4.18998e-12 5.06306e-12 3 3.571020741901987e+01 3.571020741902359e+01 3.72324e-12 4.31086e-11 ----------------------------------------------------------------------------------------------------- 17 Db 1 -2.035245378316015e+01 -2.035245378317737e+01 1.72129e-11 8.05542e-11 2 -6.757898426850359e+01 -6.757898426854017e+01 3.65787e-11 2.62801e-10 3 3.581099402472683e+01 3.581099402474277e+01 1.59375e-11 9.57598e-11 ----------------------------------------------------------------------------------------------------- 18 Db 1 8.285472087929263e+01 8.285472087928800e+01 4.63274e-12 4.62407e-10 2 3.706109474756558e+01 3.706109474757775e+01 1.21716e-11 4.37623e-11 3 2.142124309443733e+01 2.142124309440522e+01 3.21059e-11 1.89342e-10 ----------------------------------------------------------------------------------------------------- 19 Db 1 -1.543439850248349e+00 -1.543439850248250e+00 9.85878e-14 1.73452e-11 2 -2.276534161690178e+01 -2.276534161690046e+01 1.31806e-12 8.34603e-11 3 2.900752447256534e+01 2.900752447258515e+01 1.98135e-11 5.78062e-11 ----------------------------------------------------------------------------------------------------- 20 Db 1 -2.867841800371822e+01 -2.867841800369622e+01 2.20020e-11 1.82883e-10 2 1.032945262085356e+01 1.032945262085455e+01 9.85878e-13 6.00320e-11 3 2.058712949212758e+01 2.058712949212405e+01 3.53140e-12 1.04286e-10 ----------------------------------------------------------------------------------------------------- 21 Db 1 4.205164898564516e+01 4.205164898567487e+01 2.97149e-11 4.94538e-11 2 -7.148294519602053e+00 -7.148294519598263e+00 3.78986e-12 1.08068e-10 3 1.984075290842241e+01 1.984075290847961e+01 5.71987e-11 3.23794e-11 ----------------------------------------------------------------------------------------------------- 22 Db 1 6.996953063693940e+01 6.996953063685075e+01 8.86473e-11 7.86429e-11 2 -2.900339589965775e+01 -2.900339589965202e+01 5.72697e-12 6.89369e-11 3 -7.752875761776636e+01 -7.752875761771780e+01 4.85585e-11 4.43052e-10 ----------------------------------------------------------------------------------------------------- 23 Db 1 1.037665132994147e+01 1.037665132992016e+01 2.13038e-11 2.65121e-11 2 -3.492910279843625e+01 -3.492910279845417e+01 1.79270e-11 1.49306e-10 3 1.699232201327681e+01 1.699232201325239e+01 2.44214e-11 1.46052e-11 ----------------------------------------------------------------------------------------------------- 24 Db 1 -8.672635872714218e+01 -8.672635872724027e+01 9.80833e-11 2.84729e-10 2 -2.197999716884481e+01 -2.197999716885065e+01 5.83711e-12 2.63434e-11 3 5.881877285963526e+01 5.881877285971898e+01 8.37161e-11 2.00572e-10 ----------------------------------------------------------------------------------------------------- 25 Db 1 -5.951894972204781e+01 -5.951894972200635e+01 4.14673e-11 5.24260e-10 2 -5.456528294604831e+01 -5.456528294605651e+01 8.19966e-12 1.44240e-10 3 -8.043984075240854e+00 -8.043984075243248e+00 2.39453e-12 1.52358e-11 ----------------------------------------------------------------------------------------------------- 26 Db 1 7.510220262499050e+01 7.510220262499962e+01 9.12337e-12 1.98753e-10 2 4.739200767804029e+01 4.739200767808333e+01 4.30376e-11 1.44460e-10 3 4.736375733667477e+01 4.736375733665518e+01 1.95897e-11 9.10987e-11 ----------------------------------------------------------------------------------------------------- 27 Db 1 4.109884808934023e+01 4.109884808936482e+01 2.45919e-11 6.61302e-11 2 -3.580342586496064e+01 -3.580342586496733e+01 6.69331e-12 4.70862e-10 3 3.590201604960379e+00 3.590201604966054e+00 5.67502e-12 6.31917e-11 ----------------------------------------------------------------------------------------------------- 28 Db 1 -3.390412854387105e+01 -3.390412854389653e+01 2.54801e-11 6.55049e-11 2 4.431852502632371e+01 4.431852502634488e+01 2.11671e-11 1.13630e-10 3 2.053197262636044e+01 2.053197262639275e+01 3.23084e-11 7.58575e-11 ----------------------------------------------------------------------------------------------------- 29 Db 1 -4.058122192128455e+01 -4.058122192126686e+01 1.76925e-11 2.52768e-10 2 4.836493292676309e+01 4.836493292674777e+01 1.53193e-11 1.52809e-10 3 -2.171808598312252e+01 -2.171808598312299e+01 4.65405e-13 1.43206e-10 ----------------------------------------------------------------------------------------------------- 30 Db 1 4.577988961173165e+01 4.577988961171243e+01 1.92202e-11 1.03782e-10 2 3.176214174903328e+01 3.176214174905062e+01 1.73408e-11 1.16334e-10 3 -7.320661640514626e+01 -7.320661640510988e+01 3.63798e-11 1.16941e-10 ----------------------------------------------------------------------------------------------------- 31 Db 1 4.190921682111275e+01 4.190921682111419e+01 1.43530e-12 3.16263e-11 2 1.509772126671945e+01 1.509772126671335e+01 6.10356e-12 8.59952e-11 3 6.757894506470357e+01 6.757894506473305e+01 2.94733e-11 2.35175e-10 ----------------------------------------------------------------------------------------------------- 32 Db 1 -4.788931143734838e+01 -4.788931143730701e+01 4.13678e-11 2.45741e-10 2 1.822031774714183e+01 1.822031774713438e+01 7.44294e-12 2.07478e-12 3 4.119257568850744e+01 4.119257568851241e+01 4.96669e-12 1.52241e-10 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 2.88289e-12 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 = Ds | a0 = 3.5206689834594727 | (Configuration in file "config-Ds.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ds 1 5.418453629845523e+00 5.418453629848548e+00 3.02514e-12 2.03313e-11 2 -3.918274616285193e+01 -3.918274616281354e+01 3.83906e-11 6.00693e-11 3 -4.028930597999166e+01 -4.028930597996729e+01 2.43716e-11 1.21567e-10 ----------------------------------------------------------------------------------------------------- 2 Ds 1 -7.876424437081411e+01 -7.876424437080088e+01 1.32303e-11 5.45128e-11 2 -1.525562567098771e+01 -1.525562567099577e+01 8.05933e-12 3.55751e-11 3 -2.287987131518398e+01 -2.287987131517832e+01 5.65592e-12 3.53353e-11 ----------------------------------------------------------------------------------------------------- 3 Ds 1 -8.965684352619657e+01 -8.965684352615101e+01 4.55600e-11 1.17140e-10 2 -6.298558239794519e+01 -6.298558239795005e+01 4.86011e-12 1.11037e-10 3 1.570767654901784e+01 1.570767654901294e+01 4.90807e-12 1.74900e-11 ----------------------------------------------------------------------------------------------------- 4 Ds 1 -1.290607489951639e+01 -1.290607489951291e+01 3.47278e-12 1.56799e-11 2 5.010064774653187e+01 5.010064774655478e+01 2.29150e-11 1.29901e-10 3 3.146580230945316e+01 3.146580230942867e+01 2.44960e-11 2.08452e-10 ----------------------------------------------------------------------------------------------------- 5 Ds 1 6.608115347368754e+01 6.608115347368781e+01 2.70006e-13 1.31618e-09 * 2 -7.108173215581496e+01 -7.108173215579984e+01 1.51203e-11 2.44427e-10 3 -7.104554549593486e+01 -7.104554549592355e+01 1.13118e-11 9.32332e-10 * ----------------------------------------------------------------------------------------------------- 6 Ds 1 1.603599934602086e+01 1.603599934604528e+01 2.44178e-11 6.96794e-11 2 -1.870990998741463e+01 -1.870990998740686e+01 7.77334e-12 3.13850e-10 3 4.968416428499229e-01 4.968416428465739e-01 3.34893e-12 4.51683e-12 ----------------------------------------------------------------------------------------------------- 7 Ds 1 5.741615689210326e+00 5.741615689210861e+00 5.35572e-13 1.27712e-10 2 -1.417348220841989e+01 -1.417348220841608e+01 3.80673e-12 6.12950e-11 3 -1.266464531134917e+01 -1.266464531134114e+01 8.02736e-12 2.94609e-11 ----------------------------------------------------------------------------------------------------- 8 Ds 1 3.184087233322968e+01 3.184087233325707e+01 2.73914e-11 8.09202e-11 2 1.295858662723440e+02 1.295858662723589e+02 1.48930e-11 1.36339e-10 3 -5.159176258592265e+01 -5.159176258589591e+01 2.67377e-11 1.65691e-10 ----------------------------------------------------------------------------------------------------- 9 Ds 1 -1.393494283012097e+01 -1.393494283012382e+01 2.84750e-12 1.10555e-10 2 -5.199227827160078e+00 -5.199227827159483e+00 5.95080e-13 5.91829e-11 3 -9.513423822584780e+00 -9.513423822583357e+00 1.42286e-12 3.12586e-11 ----------------------------------------------------------------------------------------------------- 10 Ds 1 8.954428454294277e+00 8.954428454283656e+00 1.06208e-11 3.77263e-11 2 -2.258602886697964e+00 -2.258602886698575e+00 6.10623e-13 1.36353e-11 3 4.131274209760798e+00 4.131274209753768e+00 7.02993e-12 6.41656e-11 ----------------------------------------------------------------------------------------------------- 11 Ds 1 6.279533303752640e+01 6.279533303753879e+01 1.23919e-11 3.29763e-11 2 -3.752545287023049e+00 -3.752545287025357e+00 2.30749e-12 3.29639e-11 3 -3.939811160226135e+01 -3.939811160226535e+01 4.00036e-12 8.12896e-10 * ----------------------------------------------------------------------------------------------------- 12 Ds 1 -9.351702948992667e+01 -9.351702948991530e+01 1.13687e-11 1.72065e-10 2 6.152934224940417e+01 6.152934224940336e+01 8.10019e-13 4.40117e-10 3 -1.025294466568693e+02 -1.025294466567671e+02 1.02176e-10 7.74023e-10 * ----------------------------------------------------------------------------------------------------- 13 Ds 1 2.145368257991440e+01 2.145368257991684e+01 2.43716e-12 2.44782e-11 2 4.288259551771383e+01 4.288259551768593e+01 2.79030e-11 5.22320e-11 3 -1.001431941708695e+01 -1.001431941708562e+01 1.33760e-12 1.03100e-11 ----------------------------------------------------------------------------------------------------- 14 Ds 1 -5.533320138767836e-02 -5.533320139490462e-02 7.22626e-12 4.49423e-11 2 -4.676588251444625e+00 -4.676588251443859e+00 7.65610e-13 1.92086e-11 3 8.835931745536113e-02 8.835931745495820e-02 4.02928e-13 1.04615e-10 ----------------------------------------------------------------------------------------------------- 15 Ds 1 3.249571437345147e+01 3.249571437344987e+01 1.59872e-12 1.48660e-10 2 8.087068979415999e+01 8.087068979413863e+01 2.13589e-11 1.83547e-10 3 -9.648596582916461e+01 -9.648596582909808e+01 6.65352e-11 1.66082e-10 ----------------------------------------------------------------------------------------------------- 16 Ds 1 -1.968928347932164e+01 -1.968928347932194e+01 2.94875e-13 5.23350e-11 2 3.874221403781997e+01 3.874221403781103e+01 8.93863e-12 5.97495e-11 3 1.766011762274018e+01 1.766011762273702e+01 3.16902e-12 1.44595e-11 ----------------------------------------------------------------------------------------------------- 17 Ds 1 7.887085375109896e+00 7.887085375108580e+00 1.31628e-12 3.39888e-11 2 2.342163222598113e+00 2.342163222601433e+00 3.32001e-12 4.39346e-11 3 -1.599042167400730e+00 -1.599042167402568e+00 1.83786e-12 6.86231e-11 ----------------------------------------------------------------------------------------------------- 18 Ds 1 2.117700169193832e+01 2.117700169193470e+01 3.62377e-12 2.33477e-10 2 -5.232865168536593e+00 -5.232865168537662e+00 1.06937e-12 6.48335e-11 3 2.767777666698699e+01 2.767777666701589e+01 2.89013e-11 1.14607e-10 ----------------------------------------------------------------------------------------------------- 19 Ds 1 -6.121624544159360e+01 -6.121624544157902e+01 1.45803e-11 1.04791e-10 2 -1.403659653907379e+02 -1.403659653907431e+02 5.20117e-12 4.02736e-11 3 8.906953421750153e+00 8.906953421750647e+00 4.93827e-13 2.00888e-11 ----------------------------------------------------------------------------------------------------- 20 Ds 1 -2.747628123757283e+01 -2.747628123755732e+01 1.55147e-11 1.74403e-10 2 2.927182419229174e+01 2.927182419230573e+01 1.39941e-11 6.63540e-11 3 8.972832750718931e+00 8.972832750708571e+00 1.03597e-11 4.78995e-11 ----------------------------------------------------------------------------------------------------- 21 Ds 1 9.406894051068377e+00 9.406894051072401e+00 4.02345e-12 1.26343e-10 2 -7.713548794728408e+01 -7.713548794727410e+01 9.97602e-12 3.11161e-10 3 3.515321379902699e+01 3.515321379898144e+01 4.55458e-11 3.35888e-10 ----------------------------------------------------------------------------------------------------- 22 Ds 1 1.192372789982380e+02 1.192372789981587e+02 7.92681e-11 2.54644e-10 2 -1.897187384746137e+02 -1.897187384746072e+02 6.42331e-12 2.75830e-09 * 3 9.430604413303006e+01 9.430604413300011e+01 2.99423e-11 5.06091e-10 ----------------------------------------------------------------------------------------------------- 23 Ds 1 3.851947438502185e+00 3.851947438517569e+00 1.53841e-11 1.03626e-10 2 5.806253003655877e-01 5.806253003736996e-01 8.11196e-12 3.94564e-11 3 5.050542665558055e+00 5.050542665533527e+00 2.45279e-11 5.00878e-10 ----------------------------------------------------------------------------------------------------- 24 Ds 1 7.896577083795167e+01 7.896577083798419e+01 3.25286e-11 2.10349e-10 2 1.359682682210079e+02 1.359682682211034e+02 9.55254e-11 2.81432e-10 3 1.935556956050212e+01 1.935556956050283e+01 7.06990e-13 2.36938e-10 ----------------------------------------------------------------------------------------------------- 25 Ds 1 -1.274988258493498e+02 -1.274988258493814e+02 3.16334e-11 1.25283e-10 2 -8.248068291397948e+01 -8.248068291402595e+01 4.64695e-11 1.03796e-10 3 7.982482810798841e+01 7.982482810802884e+01 4.04299e-11 1.12479e-09 * ----------------------------------------------------------------------------------------------------- 26 Ds 1 1.725961703451273e+02 1.725961703451946e+02 6.72742e-11 5.45043e-10 2 5.236237308333111e+01 5.236237308331865e+01 1.24629e-11 3.52479e-10 3 8.280288312854590e+01 8.280288312851684e+01 2.90612e-11 4.33531e-10 ----------------------------------------------------------------------------------------------------- 27 Ds 1 1.226890718732875e+01 1.226890718733963e+01 1.08784e-11 8.38227e-11 2 -1.317670352328709e+01 -1.317670352328807e+01 9.75220e-13 2.14078e-10 3 -6.314199365478173e+00 -6.314199365479407e+00 1.23368e-12 7.53300e-11 ----------------------------------------------------------------------------------------------------- 28 Ds 1 -1.136054258544087e+01 -1.136054258544729e+01 6.41975e-12 1.83757e-10 2 1.148115520723317e+01 1.148115520722697e+01 6.20659e-12 5.29834e-11 3 -4.509773221654662e+00 -4.509773221650151e+00 4.51106e-12 2.76259e-11 ----------------------------------------------------------------------------------------------------- 29 Ds 1 -1.560570540621177e+02 -1.560570540620280e+02 8.96705e-11 3.57261e-10 2 1.066506357667622e+02 1.066506357667633e+02 1.16529e-12 7.05043e-10 3 -2.431330670243872e+00 -2.431330670225980e+00 1.78915e-11 1.28033e-10 ----------------------------------------------------------------------------------------------------- 30 Ds 1 1.547558618951208e+01 1.547558618950880e+01 3.28448e-12 6.75602e-11 2 -3.414442240561518e+00 -3.414442240562525e+00 1.00675e-12 1.77685e-11 3 -1.846896220701400e+01 -1.846896220703492e+01 2.09219e-11 9.04379e-11 ----------------------------------------------------------------------------------------------------- 31 Ds 1 2.672687606651484e+01 2.672687606651363e+01 1.20792e-12 3.87853e-10 2 1.366215338705688e+00 1.366215338708263e+00 2.57550e-12 1.27217e-10 3 4.776401472265797e+01 4.776401472263402e+01 2.39453e-11 6.62013e-11 ----------------------------------------------------------------------------------------------------- 32 Ds 1 -2.627807012511300e+01 -2.627807012511309e+01 8.88178e-14 4.02810e-10 2 5.066312544491035e+00 5.066312544493156e+00 2.12097e-12 5.37730e-11 3 1.037097504009798e+01 1.037097504009925e+01 1.26477e-12 1.01060e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 1.30595e-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 = Dy | a0 = 5.281003952026367 | (Configuration in file "config-Dy.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Dy 1 -2.370249500316370e-01 -2.370249500328731e-01 1.23612e-12 2.58604e-12 2 -1.457996977554199e+00 -1.457996977554127e+00 7.23865e-14 8.77765e-12 3 -5.735564722927153e-01 -5.735564722928431e-01 1.27787e-13 5.21760e-12 ----------------------------------------------------------------------------------------------------- 2 Dy 1 1.224800534090553e+01 1.224800534090184e+01 3.68772e-12 7.01892e-11 2 -9.506999517295210e+00 -9.506999517296194e+00 9.84102e-13 3.96287e-11 3 -8.130550908136660e-01 -8.130550908135488e-01 1.17240e-13 1.32054e-11 ----------------------------------------------------------------------------------------------------- 3 Dy 1 -1.630684524178169e+00 -1.630684524178486e+00 3.16636e-13 1.50879e-12 2 -1.831687591090263e+00 -1.831687591088195e+00 2.06812e-12 1.10612e-11 3 -6.411163141216637e+00 -6.411163141219650e+00 3.01359e-12 5.17035e-11 ----------------------------------------------------------------------------------------------------- 4 Dy 1 1.207964347928465e-01 1.207964347923942e-01 4.52291e-13 8.75124e-12 2 -1.985672564154896e+00 -1.985672564154676e+00 2.20490e-13 1.49558e-11 3 4.959066933357235e+00 4.959066933356677e+00 5.57776e-13 2.59792e-11 ----------------------------------------------------------------------------------------------------- 5 Dy 1 -1.126253263622457e+00 -1.126253263621143e+00 1.31406e-12 4.52061e-12 2 -9.080894417018865e-01 -9.080894417035171e-01 1.63058e-12 8.74689e-12 3 -2.249829901682917e-01 -2.249829901686500e-01 3.58324e-13 1.31252e-11 ----------------------------------------------------------------------------------------------------- 6 Dy 1 3.328559536575737e+00 3.328559536576096e+00 3.59712e-13 2.69544e-11 2 -5.325080501868563e+00 -5.325080501868178e+00 3.85469e-13 9.05498e-12 3 -1.081544545114365e+01 -1.081544545115017e+01 6.52634e-12 1.65059e-11 ----------------------------------------------------------------------------------------------------- 7 Dy 1 2.313539978433426e+00 2.313539978433039e+00 3.87690e-13 6.57563e-12 2 -6.384818958077486e+00 -6.384818958079496e+00 2.00995e-12 2.99956e-11 3 -4.599194492855380e+00 -4.599194492855179e+00 2.01617e-13 1.08153e-11 ----------------------------------------------------------------------------------------------------- 8 Dy 1 -8.158411897909675e+00 -8.158411897913060e+00 3.38574e-12 5.30047e-11 2 4.876014446393260e+00 4.876014446398059e+00 4.79883e-12 1.15232e-11 3 -2.315524941081935e+00 -2.315524941079830e+00 2.10543e-12 7.46292e-12 ----------------------------------------------------------------------------------------------------- 9 Dy 1 -9.052712758252039e+00 -9.052712758253392e+00 1.35358e-12 2.25029e-11 2 1.248998856364206e+01 1.248998856364259e+01 5.27578e-13 3.17666e-11 3 -1.375154554021916e+00 -1.375154554022064e+00 1.48548e-13 1.20504e-12 ----------------------------------------------------------------------------------------------------- 10 Dy 1 2.272656662546508e+00 2.272656662548680e+00 2.17204e-12 8.00782e-12 2 -2.033834877750037e-01 -2.033834877746067e-01 3.96988e-13 3.59476e-12 3 -2.450684679121352e+00 -2.450684679120686e+00 6.66134e-13 1.43343e-11 ----------------------------------------------------------------------------------------------------- 11 Dy 1 -5.994133515437023e+00 -5.994133515436126e+00 8.96172e-13 1.61053e-11 2 -1.478635869033520e+00 -1.478635869032684e+00 8.35554e-13 9.07052e-13 3 -5.696300419756779e+00 -5.696300419767263e+00 1.04841e-11 1.38130e-11 ----------------------------------------------------------------------------------------------------- 12 Dy 1 -2.303973612211553e+00 -2.303973612210743e+00 8.09131e-13 9.40803e-12 2 -7.563074369585406e-01 -7.563074369599543e-01 1.41365e-12 2.73814e-12 3 3.817678298321326e+00 3.817678298326602e+00 5.27622e-12 1.17244e-11 ----------------------------------------------------------------------------------------------------- 13 Dy 1 8.000254097885644e-01 8.000254097892575e-01 6.93112e-13 1.87511e-11 2 -3.718288383402248e+00 -3.718288383400653e+00 1.59472e-12 1.35536e-11 3 -3.861514458705967e+00 -3.861514458711657e+00 5.69012e-12 9.44000e-12 ----------------------------------------------------------------------------------------------------- 14 Dy 1 3.555300206228896e-01 3.555300206235884e-01 6.98830e-13 5.30048e-12 2 -2.228064408232345e-01 -2.228064408230488e-01 1.85657e-13 1.51940e-11 3 1.796456065003554e-01 1.796456064993036e-01 1.05180e-12 9.29268e-12 ----------------------------------------------------------------------------------------------------- 15 Dy 1 5.927418309884631e-01 5.927418309880259e-01 4.37206e-13 4.97591e-12 2 7.583022087983085e+00 7.583022087981136e+00 1.94866e-12 2.39311e-11 3 7.722619000446229e+00 7.722619000444636e+00 1.59250e-12 4.63345e-11 ----------------------------------------------------------------------------------------------------- 16 Dy 1 -5.790762652401989e-02 -5.790762652464297e-02 6.23085e-13 2.30210e-12 2 1.924452107055199e+00 1.924452107057314e+00 2.11520e-12 6.57874e-12 3 3.192887251454474e+00 3.192887251454819e+00 3.44169e-13 2.09566e-11 ----------------------------------------------------------------------------------------------------- 17 Dy 1 -1.920273288723847e+00 -1.920273288722692e+00 1.15485e-12 8.50631e-12 2 -1.347940328508257e-01 -1.347940328505265e-01 2.99122e-13 3.11109e-12 3 4.092897405977603e-02 4.092897405980307e-02 2.70409e-14 8.04824e-11 * ----------------------------------------------------------------------------------------------------- 18 Dy 1 -1.321999882665453e+01 -1.321999882664491e+01 9.62075e-12 4.46789e-11 2 1.107777828415758e+01 1.107777828416351e+01 5.93836e-12 2.62812e-11 3 5.579599423991768e-01 5.579599423996522e-01 4.75397e-13 4.49318e-12 ----------------------------------------------------------------------------------------------------- 19 Dy 1 -4.415030768972674e+00 -4.415030768970616e+00 2.05791e-12 3.03375e-11 2 -3.086744636350954e+00 -3.086744636351396e+00 4.41869e-13 3.57074e-11 3 3.329213034923763e+00 3.329213034924229e+00 4.66294e-13 1.22280e-11 ----------------------------------------------------------------------------------------------------- 20 Dy 1 4.549615701116139e-01 4.549615701098973e-01 1.71657e-12 7.74691e-12 2 -1.377868808685680e+01 -1.377868808685535e+01 1.45128e-12 1.03579e-10 * 3 1.407974053723538e+01 1.407974053721944e+01 1.59446e-11 2.91553e-11 ----------------------------------------------------------------------------------------------------- 21 Dy 1 1.129052985528413e+01 1.129052985528225e+01 1.87406e-12 2.38600e-11 2 -1.683724697729916e+01 -1.683724697729686e+01 2.29861e-12 1.07217e-10 * 3 3.501226170147929e-01 3.501226170148617e-01 6.88338e-14 1.07546e-11 ----------------------------------------------------------------------------------------------------- 22 Dy 1 5.279462008645840e+00 5.279462008644928e+00 9.12159e-13 1.84750e-11 2 7.835210887262769e+00 7.835210887262710e+00 5.95080e-14 2.58282e-12 3 6.533217535302549e+00 6.533217535298359e+00 4.19043e-12 4.72955e-12 ----------------------------------------------------------------------------------------------------- 23 Dy 1 -2.593990791282944e-02 -2.593990791157959e-02 1.24985e-12 4.87092e-12 2 -1.007322586268655e+00 -1.007322586267128e+00 1.52678e-12 4.36828e-12 3 5.800874519159206e-01 5.800874519145471e-01 1.37346e-12 1.35125e-11 ----------------------------------------------------------------------------------------------------- 24 Dy 1 4.471690734145169e+00 4.471690734154310e+00 9.14024e-12 1.42890e-11 2 4.780285278006639e+00 4.780285278001690e+00 4.94893e-12 1.66533e-11 3 4.164488339213629e+00 4.164488339212496e+00 1.13332e-12 7.13829e-11 ----------------------------------------------------------------------------------------------------- 25 Dy 1 1.790655783640838e-01 1.790655783643088e-01 2.25042e-13 6.07819e-12 2 1.359228218757578e+01 1.359228218756317e+01 1.26121e-11 8.54250e-12 3 -1.446835434648184e+01 -1.446835434648623e+01 4.39115e-12 1.04912e-11 ----------------------------------------------------------------------------------------------------- 26 Dy 1 -6.015838255547417e+00 -6.015838255542555e+00 4.86189e-12 2.46825e-12 2 4.899831339648260e+00 4.899831339647679e+00 5.81757e-13 3.56755e-11 3 -2.073168378388726e+00 -2.073168378383082e+00 5.64393e-12 8.10418e-12 ----------------------------------------------------------------------------------------------------- 27 Dy 1 -1.579338141106119e+00 -1.579338141105846e+00 2.73115e-13 7.97273e-12 2 -5.516117195106280e-01 -5.516117195084131e-01 2.21489e-12 1.24589e-12 3 1.169366842190761e+00 1.169366842189447e+00 1.31339e-12 3.87579e-12 ----------------------------------------------------------------------------------------------------- 28 Dy 1 8.298185001158034e-01 8.298185001147999e-01 1.00353e-12 4.29856e-12 2 -5.605881007935347e-01 -5.605881007944435e-01 9.08829e-13 9.07707e-12 3 -5.717726116980884e-01 -5.717726116977908e-01 2.97540e-13 1.07953e-11 ----------------------------------------------------------------------------------------------------- 29 Dy 1 8.240001703339058e+00 8.240001703335285e+00 3.77298e-12 1.43494e-11 2 4.942531177034533e-02 4.942531177024698e-02 9.83519e-14 1.60449e-11 3 2.962118728524287e+00 2.962118728521953e+00 2.33413e-12 7.75113e-12 ----------------------------------------------------------------------------------------------------- 30 Dy 1 6.768416629472912e-02 6.768416629446361e-02 2.65510e-13 3.28330e-11 2 3.009525655259939e+00 3.009525655260527e+00 5.88418e-13 1.16906e-11 3 -3.652115189735418e+00 -3.652115189733167e+00 2.25109e-12 1.95821e-11 ----------------------------------------------------------------------------------------------------- 31 Dy 1 -7.914423675959508e-01 -7.914423675956596e-01 2.91211e-13 6.34803e-12 2 -3.383153885154342e+00 -3.383153885155198e+00 8.55760e-13 1.28577e-11 3 2.841408615574188e+00 2.841408615575852e+00 1.66400e-12 3.81921e-11 ----------------------------------------------------------------------------------------------------- 32 Dy 1 3.683894373725551e+00 3.683894373729170e+00 3.61933e-12 5.52678e-11 2 1.002101046065037e+00 1.002101046067989e+00 2.95186e-12 1.68758e-11 3 3.421437509048507e+00 3.421437509048450e+00 5.63993e-14 1.14850e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 4.81827e-11 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 = Er | a0 = 5.198493957519531 | (Configuration in file "config-Er.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Er 1 -2.009621650299053e+00 -2.009621650299993e+00 9.39249e-13 6.26832e-12 2 -2.676928563816797e-01 -2.676928563798684e-01 1.81122e-12 1.54149e-12 3 -1.977923509912663e+00 -1.977923509912658e+00 5.55112e-15 3.59712e-12 ----------------------------------------------------------------------------------------------------- 2 Er 1 -1.764473446651463e-01 -1.764473446654213e-01 2.75030e-13 1.92854e-12 2 -3.483707428844677e+00 -3.483707428845822e+00 1.14531e-12 1.19560e-10 * 3 -5.244747269596978e+00 -5.244747269597025e+00 4.70735e-14 2.74225e-11 ----------------------------------------------------------------------------------------------------- 3 Er 1 3.035225247111176e+00 3.035225247110777e+00 3.99236e-13 1.02616e-11 2 -7.511759803103714e-01 -7.511759803107099e-01 3.38507e-13 5.10569e-12 3 2.751191877713935e+00 2.751191877713881e+00 5.41789e-14 1.19060e-12 ----------------------------------------------------------------------------------------------------- 4 Er 1 -5.270989657178970e+00 -5.270989657176647e+00 2.32347e-12 4.20028e-11 2 2.190214545555608e+00 2.190214545556151e+00 5.42677e-13 4.21307e-12 3 -9.986020366186200e-02 -9.986020366193224e-02 7.02355e-14 5.46038e-12 ----------------------------------------------------------------------------------------------------- 5 Er 1 1.581954888769514e+00 1.581954888770075e+00 5.61107e-13 2.20339e-11 2 8.536078418498923e-02 8.536078418514814e-02 1.58915e-13 3.53072e-12 3 -1.072029092701657e-02 -1.072029092745972e-02 4.43140e-13 6.90933e-12 ----------------------------------------------------------------------------------------------------- 6 Er 1 1.130658309165818e+00 1.130658309168171e+00 2.35323e-12 8.93197e-12 2 -4.995141496090241e-01 -4.995141496105162e-01 1.49208e-12 8.43653e-12 3 -1.909607619784255e+00 -1.909607619780583e+00 3.67240e-12 5.83333e-12 ----------------------------------------------------------------------------------------------------- 7 Er 1 2.504247511291615e+00 2.504247511292706e+00 1.09113e-12 1.44684e-12 2 -3.972674765047217e+00 -3.972674765048633e+00 1.41664e-12 7.87592e-12 3 -2.818520963553510e+00 -2.818520963549825e+00 3.68550e-12 4.46843e-12 ----------------------------------------------------------------------------------------------------- 8 Er 1 1.883098580903463e+00 1.883098580904219e+00 7.55618e-13 6.80678e-12 2 -1.955315125639530e+00 -1.955315125639988e+00 4.57190e-13 1.55935e-11 3 -5.663522915200820e+00 -5.663522915203085e+00 2.26485e-12 8.84715e-12 ----------------------------------------------------------------------------------------------------- 9 Er 1 -5.018526947000334e+00 -5.018526946997984e+00 2.35012e-12 9.96714e-12 2 -5.540425550845697e+00 -5.540425550846241e+00 5.43565e-13 9.38272e-12 3 -7.853761292117194e-01 -7.853761292114388e-01 2.80553e-13 3.78575e-12 ----------------------------------------------------------------------------------------------------- 10 Er 1 8.036665612575787e+00 8.036665612573856e+00 1.93090e-12 7.93126e-11 * 2 5.911783713698010e+00 5.911783713695328e+00 2.68230e-12 1.03721e-11 3 -1.525974920455930e+00 -1.525974920456648e+00 7.17426e-13 1.16023e-11 ----------------------------------------------------------------------------------------------------- 11 Er 1 -1.797587425050268e+00 -1.797587425049731e+00 5.37126e-13 4.49130e-12 2 5.982214301180611e+00 5.982214301179864e+00 7.46958e-13 1.79492e-11 3 -2.716017996761582e-01 -2.716017996751248e-01 1.03340e-12 1.78957e-12 ----------------------------------------------------------------------------------------------------- 12 Er 1 -2.609545409767265e+00 -2.609545409764283e+00 2.98206e-12 7.14184e-12 2 -3.024879961207946e-01 -3.024879961207316e-01 6.30607e-14 1.75995e-11 3 3.097664461895925e+00 3.097664461894883e+00 1.04228e-12 8.16929e-11 * ----------------------------------------------------------------------------------------------------- 13 Er 1 4.487674631499435e+00 4.487674631494729e+00 4.70646e-12 1.00986e-12 2 4.007058833626242e+00 4.007058833625619e+00 6.23501e-13 1.93578e-11 3 -1.568358013560880e+00 -1.568358013559882e+00 9.98535e-13 5.85976e-12 ----------------------------------------------------------------------------------------------------- 14 Er 1 1.550734153556785e+00 1.550734153560530e+00 3.74567e-12 2.27107e-11 2 1.562695223164770e+00 1.562695223164492e+00 2.78000e-13 2.11986e-11 3 -3.972174742354947e+00 -3.972174742349174e+00 5.77227e-12 6.42020e-12 ----------------------------------------------------------------------------------------------------- 15 Er 1 4.984430220487034e+00 4.984430220486275e+00 7.58504e-13 1.97735e-11 2 -3.523588538218683e+00 -3.523588538218127e+00 5.56000e-13 3.39222e-11 3 9.458539957678166e-01 9.458539957680197e-01 2.03060e-13 1.20891e-11 ----------------------------------------------------------------------------------------------------- 16 Er 1 -7.143142674189400e+00 -7.143142674188796e+00 6.03961e-13 1.85532e-11 2 3.887729248656630e+00 3.887729248658732e+00 2.10143e-12 2.87725e-12 3 1.468289846221208e+00 1.468289846221292e+00 8.34888e-14 1.32514e-11 ----------------------------------------------------------------------------------------------------- 17 Er 1 -1.772688472308726e+00 -1.772688472310478e+00 1.75282e-12 3.99392e-12 2 -3.399379833235396e+00 -3.399379833234513e+00 8.83293e-13 2.27049e-11 3 3.911210599505356e+00 3.911210599505440e+00 8.43769e-14 1.66751e-11 ----------------------------------------------------------------------------------------------------- 18 Er 1 -8.484576345772867e+00 -8.484576345768064e+00 4.80327e-12 2.43467e-11 2 5.613630033445576e+00 5.613630033450385e+00 4.80949e-12 1.67484e-11 3 5.037221226111786e+00 5.037221226112223e+00 4.36984e-13 1.78817e-11 ----------------------------------------------------------------------------------------------------- 19 Er 1 -6.710413063782658e-01 -6.710413063803130e-01 2.04725e-12 3.72267e-11 2 -8.299084417875723e-01 -8.299084417879034e-01 3.31069e-13 5.16110e-10 * 3 -4.319876910311664e-01 -4.319876910355244e-01 4.35801e-12 6.68365e-12 ----------------------------------------------------------------------------------------------------- 20 Er 1 5.171320620932488e-01 5.171320620928981e-01 3.50719e-13 8.42597e-11 * 2 -8.963428337910808e-01 -8.963428337953679e-01 4.28713e-12 6.94034e-12 3 9.603528099665939e-01 9.603528099650668e-01 1.52711e-12 8.32168e-12 ----------------------------------------------------------------------------------------------------- 21 Er 1 5.311004881175883e+00 5.311004881174523e+00 1.35980e-12 9.17142e-11 * 2 -8.594511806933394e+00 -8.594511806937044e+00 3.65041e-12 1.17168e-11 3 3.495803552907689e+00 3.495803552908810e+00 1.12177e-12 3.17248e-11 ----------------------------------------------------------------------------------------------------- 22 Er 1 3.832813512786212e+00 3.832813512786592e+00 3.79252e-13 1.36495e-11 2 -4.191042660050111e+00 -4.191042660049973e+00 1.37668e-13 2.19549e-11 3 2.427411963438164e+00 2.427411963443972e+00 5.80780e-12 9.62208e-12 ----------------------------------------------------------------------------------------------------- 23 Er 1 -4.036310393695260e-01 -4.036310393688439e-01 6.82066e-13 1.22427e-11 2 9.268773814391036e-01 9.268773814380096e-01 1.09401e-12 7.07466e-11 * 3 -4.568799801231951e-01 -4.568799801220276e-01 1.16751e-12 1.13468e-11 ----------------------------------------------------------------------------------------------------- 24 Er 1 3.855453443612441e+00 3.855453443611058e+00 1.38289e-12 3.66200e-11 2 -7.254269696042008e+00 -7.254269696040804e+00 1.20348e-12 3.47473e-11 3 3.757352006949337e+00 3.757352006944856e+00 4.48086e-12 7.70228e-12 ----------------------------------------------------------------------------------------------------- 25 Er 1 -4.051821824801942e+00 -4.051821824802479e+00 5.37348e-13 6.34959e-12 2 8.843247600242145e-01 8.843247600255931e-01 1.37867e-12 1.96120e-11 3 -2.547754559176148e+00 -2.547754559174904e+00 1.24345e-12 1.28244e-11 ----------------------------------------------------------------------------------------------------- 26 Er 1 1.977838973944489e+00 1.977838973946049e+00 1.55964e-12 1.51901e-11 2 4.758573714465967e+00 4.758573714461744e+00 4.22329e-12 2.30456e-11 3 5.679633750425627e-01 5.679633750391623e-01 3.40039e-12 5.78293e-12 ----------------------------------------------------------------------------------------------------- 27 Er 1 -4.959153389483404e+00 -4.959153389483905e+00 5.00933e-13 1.36202e-11 2 2.321743977239114e+00 2.321743977241676e+00 2.56195e-12 1.94955e-12 3 5.162416492046043e+00 5.162416492047969e+00 1.92557e-12 1.81641e-11 ----------------------------------------------------------------------------------------------------- 28 Er 1 -5.570707356541562e-01 -5.570707356540976e-01 5.86198e-14 1.15663e-11 2 1.859480156346443e-01 1.859480156337840e-01 8.60340e-13 9.73699e-12 3 -9.946780968229101e-02 -9.946780968044118e-02 1.84983e-12 7.11625e-12 ----------------------------------------------------------------------------------------------------- 29 Er 1 -4.434641597363118e+00 -4.434641597358742e+00 4.37606e-12 1.23128e-11 2 6.468096205160411e+00 6.468096205157615e+00 2.79687e-12 4.07212e-11 3 -9.673313743890617e+00 -9.673313743890532e+00 8.52651e-14 3.12639e-12 ----------------------------------------------------------------------------------------------------- 30 Er 1 9.678529330500506e-01 9.678529330502108e-01 1.60205e-13 4.31988e-12 2 -5.133178309630919e-01 -5.133178309626034e-01 4.88498e-13 2.86066e-11 3 -1.284923207111587e+00 -1.284923207111397e+00 1.90292e-13 1.94478e-11 ----------------------------------------------------------------------------------------------------- 31 Er 1 5.630187774449690e+00 5.630187774448109e+00 1.58096e-12 1.96332e-11 2 1.551981062455402e+00 1.551981062451054e+00 4.34763e-12 9.18288e-12 3 6.617060021212144e+00 6.617060021212509e+00 3.65041e-13 2.20215e-11 ----------------------------------------------------------------------------------------------------- 32 Er 1 -1.926486917190203e+00 -1.926486917193051e+00 2.84728e-12 7.89480e-12 2 -3.628763061109622e-01 -3.628763061123942e-01 1.43202e-12 8.62310e-12 3 1.429231401331873e-01 1.429231401316818e-01 1.50552e-12 2.55765e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 4.13366e-11 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 = Es | a0 = 4.538370132446289 | (Configuration in file "config-Es.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Es 1 -9.664430753553962e+00 -9.664430753550093e+00 3.86891e-12 1.28999e-11 2 -4.611182038829244e+00 -4.611182038829443e+00 1.98952e-13 1.21947e-12 3 -5.563339065386455e+00 -5.563339065387481e+00 1.02673e-12 2.19176e-11 ----------------------------------------------------------------------------------------------------- 2 Es 1 1.077354451384572e+01 1.077354451384403e+01 1.68932e-12 4.43574e-11 2 9.899998875455990e+00 9.899998875450091e+00 5.89928e-12 2.67431e-11 3 -1.103025990592585e+01 -1.103025990592134e+01 4.50839e-12 6.02185e-11 ----------------------------------------------------------------------------------------------------- 3 Es 1 7.125153776899930e-01 7.125153776863343e-01 3.65863e-12 5.31419e-12 2 -5.260537159599369e+00 -5.260537159601659e+00 2.29061e-12 1.14753e-11 3 1.437422723913654e+01 1.437422723914027e+01 3.73213e-12 1.98916e-11 ----------------------------------------------------------------------------------------------------- 4 Es 1 -6.453203141641392e+00 -6.453203141642682e+00 1.28964e-12 2.27374e-12 2 6.044637573594490e-01 6.044637573603978e-01 9.48797e-13 8.57014e-12 3 9.301510986985734e+00 9.301510987001466e+00 1.57314e-11 2.42757e-11 ----------------------------------------------------------------------------------------------------- 5 Es 1 5.072398644004766e+00 5.072398643999173e+00 5.59286e-12 2.22391e-11 2 -1.880623950969799e-01 -1.880623950987141e-01 1.73425e-12 5.43002e-12 3 -4.001964812142331e+00 -4.001964812137525e+00 4.80593e-12 4.39382e-12 ----------------------------------------------------------------------------------------------------- 6 Es 1 9.719599203243845e+00 9.719599203240056e+00 3.78897e-12 2.82618e-12 2 -2.159503023328596e+01 -2.159503023328972e+01 3.75877e-12 8.26539e-11 3 -1.205541434520630e+01 -1.205541434520807e+01 1.77280e-12 1.06137e-11 ----------------------------------------------------------------------------------------------------- 7 Es 1 -1.394885370280034e-02 -1.394885370203961e-02 7.60721e-13 5.47000e-12 2 2.700395147500648e-02 2.700395147536547e-02 3.58991e-13 1.26720e-11 3 4.761624716664952e-02 4.761624716591026e-02 7.39263e-13 5.71390e-12 ----------------------------------------------------------------------------------------------------- 8 Es 1 1.765340855167550e+00 1.765340855167117e+00 4.32543e-13 9.95137e-12 2 -2.230799670172538e+00 -2.230799670173358e+00 8.20677e-13 1.75548e-11 3 4.689450277862298e+00 4.689450277861245e+00 1.05249e-12 3.38165e-11 ----------------------------------------------------------------------------------------------------- 9 Es 1 -1.688681345932974e+00 -1.688681345932658e+00 3.16636e-13 4.04987e-12 2 -9.602715783559665e+00 -9.602715783553572e+00 6.09290e-12 3.23119e-12 3 -1.282143815266429e+01 -1.282143815265822e+01 6.06448e-12 3.27578e-11 ----------------------------------------------------------------------------------------------------- 10 Es 1 4.303857429449331e+00 4.303857429450191e+00 8.59757e-13 2.73506e-11 2 9.265886572139234e-01 9.265886572140832e-01 1.59872e-13 1.03174e-11 3 -2.359520159813639e+00 -2.359520159812850e+00 7.89147e-13 5.11591e-13 ----------------------------------------------------------------------------------------------------- 11 Es 1 -7.498201839583916e+00 -7.498201839590863e+00 6.94644e-12 1.91491e-11 2 -1.923236541590067e+00 -1.923236541590714e+00 6.46816e-13 1.81277e-12 3 -6.470487817553318e+00 -6.470487817552391e+00 9.26370e-13 3.48939e-11 ----------------------------------------------------------------------------------------------------- 12 Es 1 -1.739859905125272e+00 -1.739859905127757e+00 2.48490e-12 2.55618e-12 2 9.106289630815688e+00 9.106289630820632e+00 4.94360e-12 2.97877e-11 3 1.435371327318410e+01 1.435371327317908e+01 5.01998e-12 4.89209e-11 ----------------------------------------------------------------------------------------------------- 13 Es 1 -2.185987555067164e+01 -2.185987555067176e+01 1.24345e-13 2.68692e-11 2 7.562611983427133e+00 7.562611983426147e+00 9.85878e-13 8.26628e-12 3 -1.176632372112792e+01 -1.176632372112926e+01 1.34115e-12 6.27587e-12 ----------------------------------------------------------------------------------------------------- 14 Es 1 7.804174815545950e+00 7.804174815564513e+00 1.85629e-11 3.18590e-11 2 1.786320569957363e+00 1.786320569957720e+00 3.57714e-13 7.33635e-12 3 -8.470167356639983e+00 -8.470167356639308e+00 6.75016e-13 7.45288e-11 ----------------------------------------------------------------------------------------------------- 15 Es 1 1.214933333503364e+01 1.214933333503568e+01 2.03570e-12 4.83720e-11 2 9.176750129102629e+00 9.176750129077915e+00 2.47145e-11 1.74136e-10 * 3 2.163016010750717e+01 2.163016010751511e+01 7.94742e-12 1.60334e-11 ----------------------------------------------------------------------------------------------------- 16 Es 1 -7.449178222758750e+00 -7.449178222765215e+00 6.46505e-12 8.69971e-12 2 3.647448267392838e+00 3.647448267394061e+00 1.22258e-12 1.40941e-11 3 1.083583847550471e+01 1.083583847550573e+01 1.02141e-12 2.24425e-11 ----------------------------------------------------------------------------------------------------- 17 Es 1 -3.297879060489397e+00 -3.297879060488031e+00 1.36557e-12 1.08362e-11 2 -5.366841021465780e+00 -5.366841021467780e+00 2.00018e-12 7.84528e-12 3 -4.713908471218120e+00 -4.713908471219158e+00 1.03828e-12 1.08393e-11 ----------------------------------------------------------------------------------------------------- 18 Es 1 5.445254811378667e-01 5.445254811408319e-01 2.96518e-12 8.71081e-12 2 2.316088553244329e+01 2.316088553241588e+01 2.74092e-11 6.43041e-11 3 -1.916422806885121e+01 -1.916422806885003e+01 1.18305e-12 5.28466e-11 ----------------------------------------------------------------------------------------------------- 19 Es 1 -2.983744429587878e+00 -2.983744429587826e+00 5.15143e-14 7.84395e-12 2 -1.758407831993974e+01 -1.758407831993381e+01 5.93303e-12 2.57288e-11 3 2.506946805596982e+01 2.506946805596632e+01 3.49942e-12 6.13483e-11 ----------------------------------------------------------------------------------------------------- 20 Es 1 -3.357041187725607e-01 -3.357041187705737e-01 1.98702e-12 5.25530e-12 2 3.656630069426529e+00 3.656630069426143e+00 3.85914e-13 1.49702e-11 3 3.714754216838753e+00 3.714754216838631e+00 1.22125e-13 7.31859e-12 ----------------------------------------------------------------------------------------------------- 21 Es 1 4.415389018207491e+00 4.415389018204566e+00 2.92477e-12 1.68026e-11 2 -4.594138813733953e-01 -4.594138813736127e-01 2.17382e-13 8.87790e-13 3 -1.016566143371513e+01 -1.016566143371831e+01 3.18323e-12 5.06262e-12 ----------------------------------------------------------------------------------------------------- 22 Es 1 1.139229101081424e+01 1.139229101080683e+01 7.41096e-12 2.97220e-11 2 -6.328877262086917e+00 -6.328877262088838e+00 1.92113e-12 2.71185e-10 * 3 -1.388348503212830e+01 -1.388348503215382e+01 2.55280e-11 4.96208e-11 ----------------------------------------------------------------------------------------------------- 23 Es 1 2.491964780094881e+00 2.491964780096159e+00 1.27720e-12 5.56710e-12 2 -1.169009351621564e-01 -1.169009351620646e-01 9.18016e-14 2.18186e-11 3 2.604213212375633e+00 2.604213212377833e+00 2.19957e-12 9.19398e-12 ----------------------------------------------------------------------------------------------------- 24 Es 1 -1.376873994849790e+01 -1.376873994850314e+01 5.24025e-12 2.94165e-11 2 -9.973816248060622e+00 -9.973816248058579e+00 2.04281e-12 1.86500e-11 3 1.488771504836786e+01 1.488771504840226e+01 3.43956e-11 3.99876e-11 ----------------------------------------------------------------------------------------------------- 25 Es 1 9.534399863162567e-01 9.534399863165202e-01 2.63456e-13 1.25211e-11 2 -5.129088903502725e+00 -5.129088903507085e+00 4.36096e-12 5.37437e-12 3 -4.192589970920597e+00 -4.192589970919814e+00 7.83373e-13 2.09095e-11 ----------------------------------------------------------------------------------------------------- 26 Es 1 -7.773054516896285e-01 -7.773054516891225e-01 5.06040e-13 7.79021e-12 2 2.225376372269863e+00 2.225376372270676e+00 8.12683e-13 7.07479e-12 3 1.979685249100601e+00 1.979685249102409e+00 1.80833e-12 9.09450e-12 ----------------------------------------------------------------------------------------------------- 27 Es 1 -2.421246633288801e+00 -2.421246633291506e+00 2.70495e-12 7.91500e-12 2 -2.257198125120318e+00 -2.257198125120708e+00 3.90354e-13 2.40741e-12 3 -2.592177038033810e-01 -2.592177038047270e-01 1.34592e-12 1.03896e-11 ----------------------------------------------------------------------------------------------------- 28 Es 1 5.189829056960221e-01 5.189829056953514e-01 6.70686e-13 2.28195e-12 2 4.146981613161466e+00 4.146981613164681e+00 3.21521e-12 5.48539e-12 3 3.220482603609212e+00 3.220482603612072e+00 2.85949e-12 4.57101e-11 ----------------------------------------------------------------------------------------------------- 29 Es 1 -1.519859223281459e+01 -1.519859223282411e+01 9.52305e-12 2.36735e-11 2 1.354101594994567e+00 1.354101594992372e+00 2.19491e-12 1.59235e-11 3 -1.613264098271137e+01 -1.613264098270850e+01 2.87415e-12 2.13909e-11 ----------------------------------------------------------------------------------------------------- 30 Es 1 6.493289255461859e+00 6.493289255460102e+00 1.75682e-12 2.63087e-11 2 2.372572193664011e+01 2.372572193663238e+01 7.73781e-12 1.87875e-10 * 3 -1.979656927316354e+01 -1.979656927316250e+01 1.04095e-12 6.82334e-11 ----------------------------------------------------------------------------------------------------- 31 Es 1 1.662570876961186e+01 1.662570876959413e+01 1.77245e-11 1.02268e-10 * 2 -1.221678898776156e+01 -1.221678898776736e+01 5.80158e-12 7.11076e-11 3 3.484682211321942e+01 3.484682211322320e+01 3.78719e-12 9.57883e-11 ----------------------------------------------------------------------------------------------------- 32 Es 1 -5.857638932098130e-01 -5.857638932093610e-01 4.52083e-13 2.31726e-12 2 3.837394565471196e+00 3.837394565471636e+00 4.40536e-13 2.62990e-12 3 1.291559166143261e+00 1.291559166144590e+00 1.32916e-12 1.42690e-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 = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 5.45365e-11 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 = Eu | a0 = 5.446038246154785 | (Configuration in file "config-Eu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Eu 1 -3.168032560512206e-01 -3.168032560511845e-01 3.61378e-14 1.74366e-12 2 -4.012317990488034e-01 -4.012317990471597e-01 1.64374e-12 2.27129e-12 3 2.950715712988151e-01 2.950715712988299e-01 1.48215e-14 3.89300e-12 ----------------------------------------------------------------------------------------------------- 2 Eu 1 4.088027810965870e+00 4.088027810965071e+00 7.98472e-13 1.08926e-11 2 1.003722349721722e+00 1.003722349721666e+00 5.66214e-14 4.15223e-13 3 -3.463148134948228e+00 -3.463148134948092e+00 1.35891e-13 1.84310e-11 ----------------------------------------------------------------------------------------------------- 3 Eu 1 7.433183458305350e-01 7.433183458310685e-01 5.33462e-13 9.15190e-12 2 -9.264017970352145e-02 -9.264017970399360e-02 4.72150e-13 2.10032e-12 3 -1.362132831372357e+00 -1.362132831372713e+00 3.56382e-13 2.11942e-12 ----------------------------------------------------------------------------------------------------- 4 Eu 1 -5.711267805023797e+00 -5.711267805026226e+00 2.42828e-12 5.86997e-12 2 -2.848516406087928e+00 -2.848516406089905e+00 1.97709e-12 1.89861e-11 3 4.060026331933199e+00 4.060026331932238e+00 9.61009e-13 5.14699e-12 ----------------------------------------------------------------------------------------------------- 5 Eu 1 -1.476828396122054e+00 -1.476828396121376e+00 6.78346e-13 4.65272e-12 2 -1.719019948015532e+00 -1.719019948015785e+00 2.52687e-13 2.08344e-12 3 -6.070775730689731e-01 -6.070775730688188e-01 1.54321e-13 2.67297e-12 ----------------------------------------------------------------------------------------------------- 6 Eu 1 9.087719652947370e-01 9.087719652944962e-01 2.40807e-13 3.50331e-12 2 5.598745551850794e+00 5.598745551850826e+00 3.19744e-14 3.00364e-11 3 -3.805129550540088e+00 -3.805129550541468e+00 1.38023e-12 3.18545e-12 ----------------------------------------------------------------------------------------------------- 7 Eu 1 7.693859113828430e-01 7.693859113832432e-01 4.00235e-13 1.87839e-12 2 -3.839525750903833e+00 -3.839525750903439e+00 3.94351e-13 9.10285e-11 * 3 5.070875157673845e+00 5.070875157672566e+00 1.27898e-12 2.12630e-12 ----------------------------------------------------------------------------------------------------- 8 Eu 1 -1.189191475606352e+00 -1.189191475603635e+00 2.71627e-12 8.48654e-13 2 -1.242703475057785e+00 -1.242703475058106e+00 3.21521e-13 5.26490e-12 3 -6.220238323863676e+00 -6.220238323856240e+00 7.43672e-12 1.31948e-11 ----------------------------------------------------------------------------------------------------- 9 Eu 1 4.369033705015322e-01 4.369033705018499e-01 3.17635e-13 1.14936e-12 2 -1.207396241792018e+00 -1.207396241791840e+00 1.77636e-13 3.59224e-12 3 -2.759210580845182e+00 -2.759210580845480e+00 2.97984e-13 8.62066e-12 ----------------------------------------------------------------------------------------------------- 10 Eu 1 -1.361520925035519e+00 -1.361520925034144e+00 1.37490e-12 3.14768e-11 2 1.034883229236829e-01 1.034883229248873e-01 1.20441e-12 3.22962e-12 3 -8.860427730115547e-01 -8.860427730126472e-01 1.09257e-12 1.21020e-11 ----------------------------------------------------------------------------------------------------- 11 Eu 1 -1.003810552853679e-01 -1.003810552850743e-01 2.93543e-13 4.76254e-12 2 2.636533940776605e+00 2.636533940777154e+00 5.48894e-13 2.86393e-12 3 -2.349963611645487e+00 -2.349963611644013e+00 1.47393e-12 5.01910e-12 ----------------------------------------------------------------------------------------------------- 12 Eu 1 3.600027780947012e-01 3.600027780946566e-01 4.45755e-14 4.16023e-12 2 1.819313104909047e+00 1.819313104908295e+00 7.52065e-13 1.86327e-11 3 2.158418116799429e+00 2.158418116800357e+00 9.28146e-13 5.59641e-12 ----------------------------------------------------------------------------------------------------- 13 Eu 1 7.681160937750655e-01 7.681160937749802e-01 8.52651e-14 7.11864e-12 2 -2.110428560030564e+00 -2.110428560032197e+00 1.63292e-12 2.57216e-12 3 -2.748648242504271e+00 -2.748648242503989e+00 2.81997e-13 1.71196e-11 ----------------------------------------------------------------------------------------------------- 14 Eu 1 1.437021753130076e-01 1.437021753126018e-01 4.05814e-13 9.69669e-13 2 9.764975956804844e-02 9.764975956829777e-02 2.49328e-13 1.79276e-11 3 -2.797850229801704e-02 -2.797850229914992e-02 1.13288e-12 1.35975e-12 ----------------------------------------------------------------------------------------------------- 15 Eu 1 2.189412602277190e+00 2.189412602277133e+00 5.77316e-14 1.16085e-12 2 -5.831943783006518e+00 -5.831943783007160e+00 6.42153e-13 9.91562e-12 3 -7.044399327856498e+00 -7.044399327856047e+00 4.50306e-13 4.50990e-11 * ----------------------------------------------------------------------------------------------------- 16 Eu 1 2.518299443340234e+00 2.518299443345785e+00 5.55112e-12 8.92753e-12 2 3.554610591335815e+00 3.554610591338224e+00 2.40874e-12 1.99458e-11 3 -1.577872278217582e+00 -1.577872278217193e+00 3.88356e-13 2.82441e-13 ----------------------------------------------------------------------------------------------------- 17 Eu 1 -7.326962241363879e-01 -7.326962241365765e-01 1.88627e-13 9.27636e-12 2 4.503868629800910e-01 4.503868629823913e-01 2.30033e-12 1.94367e-12 3 6.866858283342825e-01 6.866858283339322e-01 3.50275e-13 4.23450e-12 ----------------------------------------------------------------------------------------------------- 18 Eu 1 -1.690041217498351e+00 -1.690041217499307e+00 9.55902e-13 6.94333e-12 2 -1.465605550849485e+00 -1.465605550848214e+00 1.27098e-12 4.26659e-12 3 2.098689357103502e+00 2.098689357102426e+00 1.07647e-12 7.26574e-12 ----------------------------------------------------------------------------------------------------- 19 Eu 1 -3.974385463768667e+00 -3.974385463766668e+00 1.99973e-12 5.31930e-12 2 -3.632114589902494e+00 -3.632114589902204e+00 2.89990e-13 1.51315e-11 3 1.453623321744528e+00 1.453623321750059e+00 5.53069e-12 4.71201e-12 ----------------------------------------------------------------------------------------------------- 20 Eu 1 -5.114825685839520e-01 -5.114825685823634e-01 1.58862e-12 3.38063e-13 2 -5.054267838464613e-01 -5.054267838457325e-01 7.28861e-13 6.71141e-12 3 8.372136186263995e-01 8.372136186265382e-01 1.38667e-13 1.03751e-11 ----------------------------------------------------------------------------------------------------- 21 Eu 1 1.474117226109108e+00 1.474117226108657e+00 4.50751e-13 8.63776e-12 2 -3.273140779965030e+00 -3.273140779965364e+00 3.34399e-13 3.72147e-12 3 -1.809738648289025e+00 -1.809738648287708e+00 1.31672e-12 1.20437e-12 ----------------------------------------------------------------------------------------------------- 22 Eu 1 5.322101961173789e+00 5.322101961172983e+00 8.06466e-13 2.36806e-11 2 -1.537483880126171e+00 -1.537483880125560e+00 6.10401e-13 3.50808e-12 3 2.531809213467593e+00 2.531809213467470e+00 1.23457e-13 3.03464e-11 ----------------------------------------------------------------------------------------------------- 23 Eu 1 6.792612088658713e-01 6.792612088655017e-01 3.69593e-13 6.23157e-12 2 -3.193924431444963e-01 -3.193924431439777e-01 5.18585e-13 9.82875e-12 3 8.483701080155541e-01 8.483701080160632e-01 5.09037e-13 3.95368e-11 * ----------------------------------------------------------------------------------------------------- 24 Eu 1 2.807379959755897e+00 2.807379959756788e+00 8.91287e-13 9.69758e-12 2 3.793727517401503e+00 3.793727517399382e+00 2.12053e-12 6.51967e-12 3 1.198247063181206e+00 1.198247063181127e+00 7.88258e-14 2.55018e-12 ----------------------------------------------------------------------------------------------------- 25 Eu 1 -2.733730799293151e+00 -2.733730799293380e+00 2.29150e-13 1.62470e-11 2 1.543020495050702e+00 1.543020495051166e+00 4.64517e-13 7.97873e-12 3 -4.411873966092352e-01 -4.411873966095484e-01 3.13194e-13 4.51078e-11 * ----------------------------------------------------------------------------------------------------- 26 Eu 1 -3.120863527193869e+00 -3.120863527192561e+00 1.30829e-12 1.67586e-11 2 1.360379630407266e+00 1.360379630405499e+00 1.76725e-12 5.85909e-12 3 1.942028089835150e+00 1.942028089836418e+00 1.26810e-12 7.79710e-12 ----------------------------------------------------------------------------------------------------- 27 Eu 1 1.092109220220226e+00 1.092109220221301e+00 1.07425e-12 1.68621e-12 2 -1.857729162562892e+00 -1.857729162563187e+00 2.94431e-13 1.00808e-11 3 1.188866556995931e+00 1.188866556996022e+00 9.08162e-14 6.94644e-12 ----------------------------------------------------------------------------------------------------- 28 Eu 1 -7.746993377384610e-01 -7.746993377368773e-01 1.58373e-12 6.18083e-12 2 8.043332318669066e-01 8.043332318656534e-01 1.25322e-12 4.12137e-12 3 -1.987176237318312e-01 -1.987176237320923e-01 2.61069e-13 5.94674e-12 ----------------------------------------------------------------------------------------------------- 29 Eu 1 -2.931576570174419e+00 -2.931576570174014e+00 4.05009e-13 1.53730e-11 2 1.565432307114825e+00 1.565432307114314e+00 5.10703e-13 1.09386e-11 3 4.131912342078926e+00 4.131912342079102e+00 1.75859e-13 8.68994e-12 ----------------------------------------------------------------------------------------------------- 30 Eu 1 1.425470783600874e+00 1.425470783598871e+00 2.00329e-12 1.36628e-11 2 7.574402448842663e+00 7.574402448845172e+00 2.50910e-12 3.19176e-11 3 6.028856267118489e+00 6.028856267119765e+00 1.27542e-12 1.08935e-11 ----------------------------------------------------------------------------------------------------- 31 Eu 1 -3.795551477829878e-02 -3.795551477771109e-02 5.87697e-13 9.70556e-12 2 -1.018040199343737e+00 -1.018040199344820e+00 1.08336e-12 3.10285e-12 3 5.196018474087539e-01 5.196018474075436e-01 1.21037e-12 1.19282e-11 ----------------------------------------------------------------------------------------------------- 32 Eu 1 9.370432797883813e-01 9.370432797896624e-01 1.28109e-12 4.29912e-12 2 9.965934186375967e-01 9.965934186371631e-01 4.33542e-13 1.13921e-11 3 2.511906071864024e-01 2.511906071854321e-01 9.70279e-13 2.56828e-12 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 4.04909e-11 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 = F | a0 = 1.5677909851074219 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -8.613848531765891e+00 -8.613848531848038e+00 8.21476e-11 5.25374e-10 2 -4.626866011245313e+01 -4.626866011220322e+01 2.49912e-10 1.31664e-09 3 -4.374824539174858e+01 -4.374824539237775e+01 6.29171e-10 7.24803e-10 ----------------------------------------------------------------------------------------------------- 2 F 1 -9.066115302443551e+00 -9.066115302501078e+00 5.75273e-11 1.89835e-09 2 -2.168540442415544e+01 -2.168540442394688e+01 2.08559e-10 9.50468e-10 3 3.491985194675677e+00 3.491985194595086e+00 8.05902e-11 1.86469e-09 ----------------------------------------------------------------------------------------------------- 3 F 1 -4.448828388786462e+01 -4.448828388811596e+01 2.51340e-10 2.78108e-09 2 -9.223944645787989e+01 -9.223944645817507e+01 2.95174e-10 1.95541e-09 3 -5.131506445446971e+01 -5.131506445442961e+01 4.00959e-11 1.22481e-09 ----------------------------------------------------------------------------------------------------- 4 F 1 -1.344473739446182e+02 -1.344473739443726e+02 2.45620e-10 8.39073e-08 * 2 1.351439451520100e+02 1.351439451523703e+02 3.60330e-10 2.59988e-09 3 -2.014886220696035e+01 -2.014886220713199e+01 1.71649e-10 5.22530e-10 ----------------------------------------------------------------------------------------------------- 5 F 1 -3.345231571623125e+02 -3.345231571622438e+02 6.87237e-11 8.66066e-10 2 -5.668948734949450e+02 -5.668948734956408e+02 6.95763e-10 3.18346e-09 3 -1.438148841704665e+03 -1.438148841704757e+03 9.16316e-11 8.84961e-09 ----------------------------------------------------------------------------------------------------- 6 F 1 1.282185858650203e+03 1.282185858650924e+03 7.20320e-10 4.98699e-09 2 -1.161647906346455e+03 -1.161647906347117e+03 6.62567e-10 1.91658e-08 3 -2.049983228769044e+03 -2.049983228768044e+03 9.99989e-10 9.32232e-09 ----------------------------------------------------------------------------------------------------- 7 F 1 5.746860564668752e+03 5.746860564671765e+03 3.01316e-09 3.97995e-09 2 -1.876652554456797e+03 -1.876652554456812e+03 1.47793e-11 4.19209e-09 3 -3.195267804641615e+03 -3.195267804640404e+03 1.21099e-09 7.44922e-09 ----------------------------------------------------------------------------------------------------- 8 F 1 -2.106736890328624e+03 -2.106736890329450e+03 8.26276e-10 5.57702e-09 2 9.717305733790902e+02 9.717305733779868e+02 1.10333e-09 1.10132e-08 3 8.061208841804101e+02 8.061208841806114e+02 2.01226e-10 2.63606e-09 ----------------------------------------------------------------------------------------------------- 9 F 1 -3.435517989674801e+00 -3.435517989747003e+00 7.22027e-11 2.96555e-09 2 -2.535127621027967e+01 -2.535127621026286e+01 1.68185e-11 2.04071e-09 3 -6.608349720897712e+01 -6.608349720895160e+01 2.55227e-11 5.29084e-10 ----------------------------------------------------------------------------------------------------- 10 F 1 1.189775196698979e+01 1.189775196686457e+01 1.25215e-10 4.91028e-10 2 -4.372045973329735e+00 -4.372045973306808e+00 2.29274e-11 3.00684e-09 3 2.396701766597170e+00 2.396701766697597e+00 1.00427e-10 2.92088e-09 ----------------------------------------------------------------------------------------------------- 11 F 1 2.843603851062989e+03 2.843603851063154e+03 1.65528e-10 1.62627e-08 2 1.179813503316575e+03 1.179813503316381e+03 1.94177e-10 6.35328e-09 3 -6.799668334289322e+03 -6.799668334290531e+03 1.20872e-09 2.22935e-08 ----------------------------------------------------------------------------------------------------- 12 F 1 9.335263586973307e+00 9.335263587030227e+00 5.69198e-11 1.72070e-10 2 1.919893793756002e+01 1.919893793764467e+01 8.46470e-11 2.85522e-09 3 6.922643983738341e+01 6.922643983718667e+01 1.96735e-10 2.97618e-10 ----------------------------------------------------------------------------------------------------- 13 F 1 -7.860608775314103e+00 -7.860608775221586e+00 9.25171e-11 2.62259e-09 2 1.419186202153795e+02 1.419186202154941e+02 1.14596e-10 2.72345e-09 3 -3.293365665622431e+02 -3.293365665627224e+02 4.79304e-10 3.43493e-09 ----------------------------------------------------------------------------------------------------- 14 F 1 2.131902762559256e+01 2.131902762566292e+01 7.03544e-11 1.74881e-09 2 2.815985670296831e+01 2.815985670269239e+01 2.75922e-10 1.48453e-09 3 -5.220704575049004e+00 -5.220704574272830e+00 7.76175e-10 3.75161e-10 ----------------------------------------------------------------------------------------------------- 15 F 1 3.808935400215711e+02 3.808935400210797e+02 4.91411e-10 3.27719e-09 2 1.855454641650992e+03 1.855454641650114e+03 8.78345e-10 1.48507e-08 3 1.096689870964042e+03 1.096689870964149e+03 1.07093e-10 1.66119e-09 ----------------------------------------------------------------------------------------------------- 16 F 1 -1.509567646611809e+04 -1.509567646610042e+04 1.76660e-08 3.14049e-08 2 2.429426849891875e+04 2.429426849891631e+04 2.44836e-09 7.97736e-08 * 3 -3.927868428828645e+04 -3.927868428831294e+04 2.64918e-08 1.65295e-07 * ----------------------------------------------------------------------------------------------------- 17 F 1 7.993142399566603e+00 7.993142399509420e+00 5.71827e-11 3.35936e-10 2 1.030379676302829e+01 1.030379676257936e+01 4.48933e-10 8.04933e-10 3 -2.805419851335373e+00 -2.805419851382249e+00 4.68758e-11 1.43032e-10 ----------------------------------------------------------------------------------------------------- 18 F 1 -7.570247908497771e+03 -7.570247908499329e+03 1.55796e-09 4.26116e-08 2 -7.074005116605656e+03 -7.074005116603615e+03 2.04091e-09 3.99177e-09 3 -3.021726839189384e+03 -3.021726839189067e+03 3.17868e-10 3.50383e-09 ----------------------------------------------------------------------------------------------------- 19 F 1 -4.741451336872798e+03 -4.741451336880802e+03 8.00446e-09 5.24888e-08 2 -1.092389027122790e+03 -1.092389027122945e+03 1.54159e-10 1.29628e-08 3 -4.751697548315993e+02 -4.751697548322380e+02 6.38693e-10 5.70583e-09 ----------------------------------------------------------------------------------------------------- 20 F 1 4.997497117689588e+03 4.997497117688741e+03 8.46740e-10 2.51166e-08 2 -1.549047707232855e+04 -1.549047707233093e+04 2.38470e-09 3.53521e-08 3 1.954375477013782e+04 1.954375477012265e+04 1.51667e-08 2.53822e-08 ----------------------------------------------------------------------------------------------------- 21 F 1 -5.140877897775657e+03 -5.140877897775109e+03 5.48425e-10 1.98743e-08 2 1.571746110326337e+01 1.571746110203499e+01 1.22838e-09 1.30785e-09 3 4.242291378383336e+03 4.242291378386361e+03 3.02589e-09 7.34508e-09 ----------------------------------------------------------------------------------------------------- 22 F 1 2.494584643722802e+02 2.494584643722740e+02 6.16751e-12 4.43669e-09 2 2.094625182159935e+03 2.094625182159325e+03 6.09816e-10 8.46103e-09 3 -5.859380582361923e+02 -5.859380582364587e+02 2.66368e-10 1.78591e-09 ----------------------------------------------------------------------------------------------------- 23 F 1 4.184404701866506e+02 4.184404701858131e+02 8.37531e-10 2.12896e-09 2 -1.550019464699878e+03 -1.550019464701251e+03 1.37311e-09 6.84622e-09 3 1.112307454367823e+03 1.112307454368698e+03 8.75161e-10 1.28352e-09 ----------------------------------------------------------------------------------------------------- 24 F 1 4.514511641967291e+03 4.514511641964911e+03 2.38015e-09 3.38587e-08 2 1.188047611853054e+03 1.188047611853825e+03 7.71252e-10 8.55130e-09 3 6.371143498677881e+02 6.371143498679911e+02 2.03045e-10 6.39693e-09 ----------------------------------------------------------------------------------------------------- 25 F 1 -4.988652405669910e+03 -4.988652405667916e+03 1.99361e-09 1.54505e-08 2 1.548699164321764e+04 1.548699164322694e+04 9.30049e-09 1.29217e-07 * 3 -1.953951038646230e+04 -1.953951038648918e+04 2.68810e-08 5.68325e-08 ----------------------------------------------------------------------------------------------------- 26 F 1 -5.579963033399412e+04 -5.579963033395633e+04 3.77913e-08 7.03658e-07 * 2 6.455995723039265e+04 6.455995723041639e+04 2.37414e-08 1.00103e-06 * 3 -2.590970404648514e+03 -2.590970404649948e+03 1.43473e-09 3.24599e-09 ----------------------------------------------------------------------------------------------------- 27 F 1 -4.530488790431557e+02 -4.530488790428519e+02 3.03771e-10 4.15992e-09 2 -6.521189206854871e+02 -6.521189206847184e+02 7.68637e-10 5.45276e-09 3 2.590363372649773e+03 2.590363372651148e+03 1.37516e-09 4.16917e-08 ----------------------------------------------------------------------------------------------------- 28 F 1 -3.987106166799850e+03 -3.987106166800233e+03 3.82897e-10 2.35332e-09 2 4.052038407839505e+03 4.052038407836026e+03 3.47882e-09 2.66773e-08 3 2.365307660382526e+03 2.365307660380236e+03 2.28920e-09 8.34643e-09 ----------------------------------------------------------------------------------------------------- 29 F 1 6.460662682566592e+04 6.460662682567130e+04 5.38421e-09 5.33422e-07 * 2 -6.238025349939224e+04 -6.238025349935823e+04 3.40078e-08 4.96562e-07 * 3 7.707201409684885e+03 7.707201409680729e+03 4.15639e-09 2.29757e-08 ----------------------------------------------------------------------------------------------------- 30 F 1 1.612017078696463e+04 1.612017078695005e+04 1.45810e-08 1.72950e-08 2 -2.402107292676337e+04 -2.402107292676568e+04 2.31375e-09 1.13549e-07 * 3 3.680397632622437e+04 3.680397632621474e+04 9.63337e-09 2.59635e-06 * ----------------------------------------------------------------------------------------------------- 31 F 1 2.259442436992973e+01 2.259442436968470e+01 2.45031e-10 1.47416e-10 2 5.787545932891000e+01 5.787545932933840e+01 4.28400e-10 1.68323e-09 3 7.981522824815657e+00 7.981522824556608e+00 2.59049e-10 2.01647e-09 ----------------------------------------------------------------------------------------------------- 32 F 1 -8.075255405049312e+02 -8.075255405050885e+02 1.57343e-10 2.74542e-09 2 -3.579717485705632e+01 -3.579717485676158e+01 2.94740e-10 1.68895e-09 3 2.505502174843627e+03 2.505502174842733e+03 8.94033e-10 1.34323e-08 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 1.48672e-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 = Fe | a0 = 3.6306867599487305 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -6.081058448473063e+00 -6.081058448473216e+00 1.52767e-13 1.54703e-11 2 -1.072377347283802e+01 -1.072377347285029e+01 1.22675e-11 1.49463e-11 3 -5.391808035068161e+00 -5.391808035066294e+00 1.86695e-12 8.52829e-12 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -6.931815688741954e+00 -6.931815688740715e+00 1.23812e-12 3.32214e-11 2 1.710173771983265e+01 1.710173771983156e+01 1.08713e-12 7.70122e-11 3 -6.534954304568324e+00 -6.534954304568485e+00 1.60760e-13 6.95088e-12 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -7.096269068375267e+00 -7.096269068373745e+00 1.52145e-12 3.76703e-11 2 -3.299100273605921e+01 -3.299100273604721e+01 1.20011e-11 8.00284e-11 3 -4.548296245321601e+00 -4.548296245323213e+00 1.61204e-12 4.27365e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -3.280622337664287e+01 -3.280622337662002e+01 2.28511e-11 1.35820e-10 2 5.222230489223213e+01 5.222230489222395e+01 8.17835e-12 6.46021e-09 * 3 -7.316758909860718e+01 -7.316758909860988e+01 2.70006e-12 5.33760e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 8.559976999231267e+00 8.559976999234033e+00 2.76579e-12 1.41149e-11 2 -8.179946007265947e+00 -8.179946007263549e+00 2.39808e-12 1.37881e-11 3 -6.960615801376297e+00 -6.960615801379086e+00 2.78977e-12 5.51061e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 9.554951935100478e+00 9.554951935103109e+00 2.63078e-12 7.44826e-12 2 -3.943850032287351e+01 -3.943850032283164e+01 4.18652e-11 9.22356e-11 3 -4.432904440041253e+01 -4.432904440041473e+01 2.19558e-12 5.75753e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.550161289209342e-02 -1.550161289492958e-02 2.83616e-12 1.88553e-11 2 6.777816828996509e-01 6.777816828985394e-01 1.11156e-12 9.82270e-12 3 5.240733934612082e+00 5.240733934611892e+00 1.90070e-13 5.14877e-12 ----------------------------------------------------------------------------------------------------- 8 Fe 1 5.391840633324511e+00 5.391840633323429e+00 1.08180e-12 7.00151e-12 2 -1.534468564495868e+01 -1.534468564495661e+01 2.06768e-12 1.31019e-10 3 2.153019012947983e+01 2.153019012948085e+01 1.01608e-12 2.89972e-11 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.168520731594709e-01 1.168520731537474e-01 5.72351e-12 6.24649e-12 2 -7.922734862636919e+00 -7.922734862638044e+00 1.12532e-12 2.39853e-11 3 -3.813893461131605e+00 -3.813893461134958e+00 3.35376e-12 1.84150e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.350210407318340e-01 6.350210407306630e-01 1.17095e-12 9.00779e-12 2 1.026619175411910e+01 1.026619175411738e+01 1.71774e-12 6.92602e-12 3 -6.160820659475448e+00 -6.160820659472867e+00 2.58105e-12 6.23324e-12 ----------------------------------------------------------------------------------------------------- 11 Fe 1 4.823857226581482e+01 4.823857226581298e+01 1.84031e-12 1.20217e-10 2 -4.833213330763634e+01 -4.833213330762641e+01 9.93339e-12 9.98384e-11 3 -3.346798214868340e+00 -3.346798214868360e+00 1.99840e-14 1.02562e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -4.821340808561597e+01 -4.821340808561997e+01 4.00036e-12 1.48368e-10 2 4.524939532226708e+01 4.524939532225592e+01 1.11626e-11 2.14740e-10 3 4.988407885774541e+00 4.988407885780207e+00 5.66569e-12 3.11102e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.238374416024275e+01 -1.238374416024682e+01 4.06963e-12 4.87805e-10 * 2 1.648448606358977e+01 1.648448606358265e+01 7.11609e-12 2.23984e-10 3 -2.879424459925686e+01 -2.879424459928155e+01 2.46985e-11 3.33742e-11 ----------------------------------------------------------------------------------------------------- 14 Fe 1 2.141931297643926e+00 2.141931297638325e+00 5.60085e-12 1.72058e-11 2 3.016114938468683e+00 3.016114938463431e+00 5.25135e-12 6.40910e-12 3 -1.274680536019648e+00 -1.274680536020166e+00 5.18030e-13 1.60716e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.928251580591712e+01 2.928251580589030e+01 2.68230e-11 3.20561e-11 2 3.788699021912122e+01 3.788699021912398e+01 2.75691e-12 4.20499e-11 3 4.780824225205019e+01 4.780824225204598e+01 4.21352e-12 1.16437e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -9.203554925520114e+00 -9.203554925520011e+00 1.03029e-13 2.96279e-11 2 4.227622968690287e+01 4.227622968689845e+01 4.41958e-12 5.46549e-11 3 -4.004581444293975e+01 -4.004581444294578e+01 6.03251e-12 3.49075e-10 * ----------------------------------------------------------------------------------------------------- 17 Fe 1 -9.745781224873159e+00 -9.745781224873284e+00 1.24345e-13 3.00409e-10 * 2 -6.104278049038018e+01 -6.104278049038864e+01 8.45546e-12 7.56444e-11 3 3.024444638730762e+01 3.024444638729391e+01 1.37135e-11 6.34977e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.315505070015318e+01 3.315505070014100e+01 1.21787e-11 1.88791e-11 2 1.121209305604235e+01 1.121209305604056e+01 1.78701e-12 7.69340e-12 3 5.184818080436255e+01 5.184818080433945e+01 2.30997e-11 6.86455e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.129332779756759e+01 1.129332779756536e+01 2.22578e-12 3.57190e-11 2 -9.078369479765890e+00 -9.078369479765419e+00 4.70735e-13 2.10996e-11 3 -3.485828969485809e-01 -3.485828969510069e-01 2.42606e-12 4.17838e-12 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -5.166384399273737e+00 -5.166384399274989e+00 1.25144e-12 2.34524e-11 2 1.213471153848385e+01 1.213471153848794e+01 4.09450e-12 2.44089e-11 3 2.910356636743629e+01 2.910356636742481e+01 1.14788e-11 1.40403e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.777878392327798e+01 -1.777878392327768e+01 3.05533e-13 3.57403e-11 2 -1.717665809847772e+01 -1.717665809847142e+01 6.29896e-12 7.16582e-12 3 -2.710063852266149e+01 -2.710063852265513e+01 6.36291e-12 2.13731e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.401255038188759e+01 1.401255038187471e+01 1.28786e-11 7.54454e-11 2 -2.070088342016671e+01 -2.070088342017702e+01 1.03064e-11 2.87912e-11 3 -4.410445580774378e+01 -4.410445580772609e+01 1.76854e-11 1.62053e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.670556356313070e+01 1.670556356312926e+01 1.44240e-12 4.12648e-11 2 -1.477803711896657e+01 -1.477803711897669e+01 1.01181e-11 3.29390e-11 3 2.155563991194474e+01 2.155563991194388e+01 8.63309e-13 1.68292e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.810851273728921e+01 -1.810851273728016e+01 9.05587e-12 7.04148e-12 2 1.482491197923044e+01 1.482491197923095e+01 5.15143e-13 2.57199e-11 3 2.247912121126115e+01 2.247912121127015e+01 8.99902e-12 3.26494e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.220836700833115e+01 -1.220836700833291e+01 1.75326e-12 5.45892e-11 2 1.187652657893018e+01 1.187652657892471e+01 5.46763e-12 4.49862e-11 3 -2.466638115015105e+01 -2.466638115012528e+01 2.57714e-11 4.84562e-10 * ----------------------------------------------------------------------------------------------------- 26 Fe 1 -4.636285898784156e+01 -4.636285898783740e+01 4.16378e-12 1.44531e-10 2 1.522304373808518e+01 1.522304373808842e+01 3.24007e-12 2.21618e-11 3 -5.193381445231597e+01 -5.193381445232247e+01 6.49436e-12 1.48646e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.173263795716588e-01 1.173263795722077e-01 5.48922e-13 1.80791e-11 2 -1.707281628916714e+01 -1.707281628917536e+01 8.21387e-12 1.03277e-11 3 1.659435603722061e+01 1.659435603722475e+01 4.13891e-12 2.89155e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.387827208715297e+00 1.387827208712380e+00 2.91678e-12 1.08400e-11 2 4.404052726474737e+00 4.404052726474548e+00 1.89182e-13 7.75557e-12 3 3.168080878362352e+00 3.168080878360547e+00 1.80522e-12 7.78222e-12 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.970283031652833e+01 -3.970283031654201e+01 1.36779e-11 7.61915e-11 2 -4.645017537879839e+01 -4.645017537878196e+01 1.64277e-11 2.41513e-11 3 1.514656931966667e+01 1.514656931966540e+01 1.27898e-12 7.58149e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.673994204583212e+01 1.673994204581989e+01 1.22249e-11 2.93845e-11 2 2.125201754188383e+01 2.125201754187266e+01 1.11768e-11 3.28342e-11 3 -2.273282856731836e+00 -2.273282856733574e+00 1.73861e-12 2.95941e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 2.591733198856306e+01 2.591733198856317e+01 1.13687e-13 8.89351e-11 2 2.158360353074869e+01 2.158360353076084e+01 1.21538e-11 1.16849e-10 3 5.206664194158529e+01 5.206664194158191e+01 3.38218e-12 6.83045e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 4.855451184757464e+01 4.855451184755815e+01 1.64917e-11 7.62412e-11 2 1.154030366067881e+01 1.154030366067380e+01 5.00933e-12 2.29750e-10 3 5.302153842453446e+01 5.302153842451896e+01 1.55040e-11 4.17799e-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 = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 1.82959e-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 = Fl | a0 = 3.933248519897461 | (Configuration in file "config-Fl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fl 1 -1.719042880171164e+00 -1.719042880171305e+00 1.40776e-13 9.89897e-12 2 -4.170341581704021e+00 -4.170341581706455e+00 2.43450e-12 1.18208e-11 3 -2.458689749035143e+00 -2.458689749034954e+00 1.89626e-13 2.04414e-11 ----------------------------------------------------------------------------------------------------- 2 Fl 1 -1.336707022302062e+01 -1.336707022301271e+01 7.91189e-12 1.85203e-11 2 1.605209481703983e+01 1.605209481703722e+01 2.61124e-12 3.67955e-11 3 1.581131800502159e-01 1.581131800498717e-01 3.44169e-13 2.52368e-12 ----------------------------------------------------------------------------------------------------- 3 Fl 1 -1.626104340894572e+01 -1.626104340894606e+01 3.37508e-13 3.29479e-11 2 -6.380556454882509e+00 -6.380556454880277e+00 2.23199e-12 3.05116e-11 3 -2.806245170875890e+00 -2.806245170875695e+00 1.94511e-13 1.55076e-11 ----------------------------------------------------------------------------------------------------- 4 Fl 1 1.504771284846506e+00 1.504771284845792e+00 7.13873e-13 6.71085e-12 2 1.317984514100098e+01 1.317984514099853e+01 2.45670e-12 3.62146e-11 3 -4.647774036960707e+00 -4.647774036959671e+00 1.03562e-12 1.77867e-11 ----------------------------------------------------------------------------------------------------- 5 Fl 1 2.540388588963835e+00 2.540388588963286e+00 5.48450e-13 4.51728e-12 2 -2.810042827677612e+01 -2.810042827678465e+01 8.53007e-12 2.15216e-10 * 3 -7.238789546393200e+00 -7.238789546392224e+00 9.76108e-13 1.20342e-09 * ----------------------------------------------------------------------------------------------------- 6 Fl 1 2.019556047782125e+01 2.019556047782205e+01 7.99361e-13 2.94829e-10 * 2 1.447167163165583e+01 1.447167163166998e+01 1.41505e-11 2.94218e-11 3 5.025181779623404e-01 5.025181779624450e-01 1.04583e-13 8.49543e-13 ----------------------------------------------------------------------------------------------------- 7 Fl 1 -2.409071635347092e+00 -2.409071635348725e+00 1.63292e-12 6.58433e-11 2 -8.907787558630019e+00 -8.907787558630828e+00 8.08242e-13 3.75699e-12 3 -8.582787893035537e+00 -8.582787893029179e+00 6.35758e-12 5.00346e-11 ----------------------------------------------------------------------------------------------------- 8 Fl 1 9.051576141343707e+00 9.051576141342817e+00 8.89955e-13 2.01545e-11 2 -2.916832117684363e+00 -2.916832117683891e+00 4.72955e-13 4.03233e-13 3 -2.686884217699932e+00 -2.686884217700273e+00 3.40172e-13 4.90079e-11 ----------------------------------------------------------------------------------------------------- 9 Fl 1 1.608177696380852e+00 1.608177696380249e+00 6.02851e-13 2.71827e-12 2 -7.139493510901289e+00 -7.139493510901654e+00 3.65041e-13 4.51488e-11 3 -5.408161887478636e+00 -5.408161887477411e+00 1.22480e-12 5.14522e-12 ----------------------------------------------------------------------------------------------------- 10 Fl 1 -2.557099354081689e+00 -2.557099354079835e+00 1.85407e-12 1.20450e-11 2 4.865008463311622e+00 4.865008463306044e+00 5.57776e-12 1.59037e-11 3 -1.101183951691774e+01 -1.101183951691411e+01 3.62377e-12 2.64855e-11 ----------------------------------------------------------------------------------------------------- 11 Fl 1 7.429514601138012e+00 7.429514601137353e+00 6.59917e-13 1.06279e-11 2 -2.433360945443351e+01 -2.433360945444357e+01 1.00648e-11 5.09992e-11 3 -1.611449434164792e+01 -1.611449434164635e+01 1.57030e-12 1.20579e-11 ----------------------------------------------------------------------------------------------------- 12 Fl 1 -8.578298204398468e+00 -8.578298204397637e+00 8.31335e-13 1.43560e-10 * 2 1.071013204636812e+01 1.071013204637003e+01 1.91136e-12 2.26787e-11 3 5.539629058473007e+00 5.539629058470959e+00 2.04814e-12 2.02824e-11 ----------------------------------------------------------------------------------------------------- 13 Fl 1 -2.487995108181138e+00 -2.487995108179704e+00 1.43352e-12 1.04627e-11 2 7.538531664866833e+00 7.538531664862205e+00 4.62830e-12 2.95666e-11 3 -6.277394750003441e+00 -6.277394750004714e+00 1.27365e-12 3.04299e-11 ----------------------------------------------------------------------------------------------------- 14 Fl 1 8.472000640600776e+00 8.472000640604184e+00 3.40883e-12 2.28173e-11 2 4.313703181216118e-01 4.313703181199889e-01 1.62287e-12 4.08504e-11 3 -9.897615482319690e+00 -9.897615482325266e+00 5.57598e-12 4.38179e-10 * ----------------------------------------------------------------------------------------------------- 15 Fl 1 1.341775341055728e+01 1.341775341051153e+01 4.57447e-11 1.83400e-10 * 2 -2.152712395235985e+01 -2.152712395236573e+01 5.87974e-12 3.08411e-11 3 -2.480641033914505e+00 -2.480641033913195e+00 1.30962e-12 1.36908e-11 ----------------------------------------------------------------------------------------------------- 16 Fl 1 -1.668414893006458e+01 -1.668414893005520e+01 9.37916e-12 3.42837e-12 2 1.354931234088074e+01 1.354931234084959e+01 3.11573e-11 3.63141e-11 3 1.323764730157881e+01 1.323764730158702e+01 8.21565e-12 3.56195e-11 ----------------------------------------------------------------------------------------------------- 17 Fl 1 -3.854193697823348e+00 -3.854193697821488e+00 1.85940e-12 2.11804e-11 2 -1.021074781845600e+01 -1.021074781845319e+01 2.81730e-12 4.36149e-11 3 3.650894692247763e+00 3.650894692247818e+00 5.55112e-14 1.00338e-11 ----------------------------------------------------------------------------------------------------- 18 Fl 1 -7.331845863822552e+00 -7.331845863821825e+00 7.26530e-13 2.08589e-11 2 4.037385301987153e+01 4.037385301987569e+01 4.16378e-12 1.52667e-10 * 3 -2.152218940873499e+01 -2.152218940874187e+01 6.87450e-12 4.55032e-11 ----------------------------------------------------------------------------------------------------- 19 Fl 1 3.281076349490586e+01 3.281076349493696e+01 3.11005e-11 7.53673e-11 2 -6.228090422084564e+01 -6.228090422090396e+01 5.83213e-11 3.18892e-11 3 3.016539931851017e+01 3.016539931849867e+01 1.15037e-11 2.79705e-11 ----------------------------------------------------------------------------------------------------- 20 Fl 1 -3.874464148625282e+01 -3.874464148624631e+01 6.50857e-12 3.39128e-10 * 2 3.912701126787326e+01 3.912701126787066e+01 2.60059e-12 5.66374e-11 3 5.811880594995749e+00 5.811880594995008e+00 7.40741e-13 2.26219e-11 ----------------------------------------------------------------------------------------------------- 21 Fl 1 1.565046800649513e+01 1.565046800649796e+01 2.82974e-12 1.34985e-11 2 -1.008802824774837e+01 -1.008802824774609e+01 2.28262e-12 2.68500e-10 * 3 3.709534200626509e+00 3.709534200624867e+00 1.64180e-12 2.34248e-11 ----------------------------------------------------------------------------------------------------- 22 Fl 1 -3.358948569327810e-02 -3.358948569309866e-02 1.79440e-13 2.08988e-11 2 1.345378504385204e+01 1.345378504384778e+01 4.26326e-12 2.85603e-11 3 5.741551057871674e+00 5.741551057864357e+00 7.31681e-12 1.50173e-11 ----------------------------------------------------------------------------------------------------- 23 Fl 1 2.637981254894010e+01 2.637981254894160e+01 1.49569e-12 7.18572e-11 2 -2.574521804049639e+01 -2.574521804049111e+01 5.27933e-12 4.01315e-11 3 1.931784379595500e+00 1.931784379590510e+00 4.98956e-12 1.06581e-11 ----------------------------------------------------------------------------------------------------- 24 Fl 1 -2.510369695235301e+01 -2.510369695236205e+01 9.04521e-12 9.38378e-11 2 2.587875313894149e+01 2.587875313894247e+01 9.84102e-13 3.93463e-11 3 2.310558738035919e+00 2.310558738035681e+00 2.37588e-13 1.80242e-11 ----------------------------------------------------------------------------------------------------- 25 Fl 1 -2.399720977993138e+01 -2.399720977994355e+01 1.21680e-11 4.84910e-11 2 -2.562554113366524e+01 -2.562554113367328e+01 8.03979e-12 6.28617e-11 3 3.387998044852186e+00 3.387998044851405e+00 7.80265e-13 9.22640e-12 ----------------------------------------------------------------------------------------------------- 26 Fl 1 1.593385719473126e+01 1.593385719474662e+01 1.53531e-11 1.09690e-11 2 4.396574425034601e+01 4.396574425034741e+01 1.40687e-12 1.32118e-10 3 4.988201089113995e+00 4.988201089112570e+00 1.42464e-12 5.28555e-12 ----------------------------------------------------------------------------------------------------- 27 Fl 1 -9.056464791479630e+00 -9.056464791474969e+00 4.66116e-12 1.55946e-10 * 2 -1.748502213630332e+01 -1.748502213630965e+01 6.33449e-12 2.49933e-11 3 1.354834970556617e+01 1.354834970556309e+01 3.08198e-12 3.01021e-11 ----------------------------------------------------------------------------------------------------- 28 Fl 1 -1.182840787997806e+01 -1.182840787998043e+01 2.37321e-12 3.13722e-11 2 7.982956919214740e+00 7.982956919218711e+00 3.97016e-12 8.98224e-11 3 9.760199473230239e+00 9.760199473228823e+00 1.41576e-12 2.38813e-11 ----------------------------------------------------------------------------------------------------- 29 Fl 1 1.837159417316764e+01 1.837159417315815e+01 9.48575e-12 3.33564e-11 2 -1.948667787014250e+01 -1.948667787013319e+01 9.31522e-12 1.32800e-11 3 -2.347603806637547e+01 -2.347603806638035e+01 4.87788e-12 1.16067e-11 ----------------------------------------------------------------------------------------------------- 30 Fl 1 2.064796375471114e+00 2.064796375476952e+00 5.83800e-12 1.64211e-11 2 8.083306195797983e+00 8.083306195796698e+00 1.28431e-12 2.41727e-11 3 3.838862296463958e+00 3.838862296459474e+00 4.48397e-12 1.36340e-11 ----------------------------------------------------------------------------------------------------- 31 Fl 1 2.066096900414113e+01 2.066096900411117e+01 2.99565e-11 8.91731e-12 2 -2.281741221270301e+01 -2.281741221271507e+01 1.20615e-11 4.43947e-11 3 2.140523736321192e+00 2.140523736319142e+00 2.05080e-12 1.00493e-11 ----------------------------------------------------------------------------------------------------- 32 Fl 1 -1.207818395795991e+01 -1.207818395796893e+01 9.01679e-12 1.57208e-11 2 3.755234832858952e+01 3.755234832857683e+01 1.26903e-11 1.29457e-09 * 3 1.418590005589741e+01 1.418590005589896e+01 1.55076e-12 1.41753e-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 = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 5.34214e-12 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 = Fm | a0 = 4.593371391296387 | (Configuration in file "config-Fm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fm 1 2.293335976194192e-01 2.293335976193031e-01 1.16129e-13 1.04117e-12 2 -1.598671612569205e-01 -1.598671612566520e-01 2.68535e-13 3.37358e-12 3 -3.029220229389689e-02 -3.029220229391489e-02 1.80030e-14 5.13830e-12 ----------------------------------------------------------------------------------------------------- 2 Fm 1 -1.156748085730089e+01 -1.156748085729669e+01 4.19931e-12 3.41824e-11 2 7.747450942394262e+00 7.747450942393472e+00 7.89591e-13 1.73550e-11 3 -3.835902684854181e+00 -3.835902684853063e+00 1.11866e-12 2.73563e-11 ----------------------------------------------------------------------------------------------------- 3 Fm 1 2.065965507125036e+00 2.065965507125004e+00 3.19744e-14 9.90186e-12 2 -2.758794304753959e+00 -2.758794304753737e+00 2.22045e-13 1.10147e-11 3 -6.410526621961180e+00 -6.410526621957919e+00 3.26139e-12 1.58664e-11 ----------------------------------------------------------------------------------------------------- 4 Fm 1 -2.644306256155169e+00 -2.644306256154063e+00 1.10623e-12 2.19402e-11 2 -1.325562911027592e+00 -1.325562911027693e+00 1.01474e-13 7.68119e-12 3 -1.262378568123874e+00 -1.262378568123335e+00 5.39790e-13 3.00693e-12 ----------------------------------------------------------------------------------------------------- 5 Fm 1 5.937609213559051e+00 5.937609213556454e+00 2.59792e-12 1.00133e-11 2 -1.832532948740418e+01 -1.832532948740274e+01 1.43530e-12 9.14824e-12 3 -9.643073627455264e+00 -9.643073627458705e+00 3.44080e-12 5.07452e-11 ----------------------------------------------------------------------------------------------------- 6 Fm 1 1.547516268972858e-01 1.547516268974635e-01 1.77663e-13 1.01566e-10 * 2 4.467341571128641e+00 4.467341571127532e+00 1.10845e-12 2.92655e-12 3 -2.892425114538554e+00 -2.892425114536874e+00 1.67999e-12 5.02398e-12 ----------------------------------------------------------------------------------------------------- 7 Fm 1 2.447391487350679e+00 2.447391487347171e+00 3.50786e-12 5.92104e-12 2 -4.389531138464150e+00 -4.389531138462566e+00 1.58451e-12 8.65905e-10 * 3 5.041929746538500e+00 5.041929746538712e+00 2.12275e-13 6.87717e-12 ----------------------------------------------------------------------------------------------------- 8 Fm 1 2.108266503846244e+00 2.108266503844239e+00 2.00462e-12 7.94964e-12 2 1.424575394634731e+01 1.424575394633660e+01 1.07114e-11 6.67058e-11 3 1.283435037863598e+01 1.283435037863442e+01 1.56675e-12 1.53673e-11 ----------------------------------------------------------------------------------------------------- 9 Fm 1 -2.838820726476975e+00 -2.838820726474271e+00 2.70450e-12 1.29114e-11 2 -3.436076801887553e-01 -3.436076801885952e-01 1.60094e-13 2.83457e-12 3 -2.632697701535117e+00 -2.632697701538059e+00 2.94254e-12 1.34937e-11 ----------------------------------------------------------------------------------------------------- 10 Fm 1 -9.771153202129047e-01 -9.771153202125736e-01 3.31069e-13 4.10327e-12 2 3.567157030820819e+00 3.567157030818527e+00 2.29194e-12 2.17670e-11 3 -1.288435752594621e+00 -1.288435752592540e+00 2.08100e-12 5.90297e-11 ----------------------------------------------------------------------------------------------------- 11 Fm 1 9.147719189295440e+00 9.147719189297279e+00 1.83853e-12 8.34710e-12 2 2.230731504634408e+00 2.230731504636249e+00 1.84119e-12 1.82476e-12 3 3.935482332510480e+00 3.935482332513634e+00 3.15392e-12 1.34199e-09 * ----------------------------------------------------------------------------------------------------- 12 Fm 1 -1.729655718670536e+00 -1.729655718673691e+00 3.15525e-12 9.37073e-12 2 2.644479797356384e+00 2.644479797354465e+00 1.91935e-12 7.60192e-12 3 -2.505377238045462e+00 -2.505377238046791e+00 1.32916e-12 1.06870e-11 ----------------------------------------------------------------------------------------------------- 13 Fm 1 -1.359237545052324e+00 -1.359237545053196e+00 8.71969e-13 4.33364e-12 2 -7.192295047254426e+00 -7.192295047253260e+00 1.16618e-12 1.71267e-11 3 -3.184961299857259e+00 -3.184961299855448e+00 1.81144e-12 1.32521e-11 ----------------------------------------------------------------------------------------------------- 14 Fm 1 4.492014352948439e+00 4.492014352947979e+00 4.60076e-13 3.74722e-12 2 1.174469291657280e+01 1.174469291656580e+01 7.00240e-12 6.45333e-11 3 -1.113825867567052e+01 -1.113825867568490e+01 1.43849e-11 7.40759e-11 ----------------------------------------------------------------------------------------------------- 15 Fm 1 1.093217870107327e+01 1.093217870107875e+01 5.48006e-12 9.53655e-11 * 2 -1.872941293067477e+01 -1.872941293067808e+01 3.30758e-12 6.16609e-11 3 1.099437216544903e+01 1.099437216543335e+01 1.56870e-11 3.74101e-11 ----------------------------------------------------------------------------------------------------- 16 Fm 1 -8.229392343526102e+00 -8.229392343529611e+00 3.50830e-12 3.40030e-11 2 1.181136648303002e+01 1.181136648301945e+01 1.05711e-11 8.07407e-11 3 -1.610773142291878e+00 -1.610773142292886e+00 1.00786e-12 9.04010e-12 ----------------------------------------------------------------------------------------------------- 17 Fm 1 -4.503477667345805e+00 -4.503477667344117e+00 1.68843e-12 1.78000e-11 2 -1.884842827052856e+00 -1.884842827053159e+00 3.02869e-13 8.64664e-12 3 5.601303059248395e+00 5.601303059241279e+00 7.11609e-12 5.64881e-12 ----------------------------------------------------------------------------------------------------- 18 Fm 1 2.362857864575918e+00 2.362857864574840e+00 1.07869e-12 9.04388e-12 2 4.555813554918663e+00 4.555813554914666e+00 3.99680e-12 9.44755e-12 3 -6.272724222574280e+00 -6.272724222570551e+00 3.72946e-12 4.53975e-11 ----------------------------------------------------------------------------------------------------- 19 Fm 1 -8.229542376607890e+00 -8.229542376608656e+00 7.65610e-13 2.36593e-11 2 -6.765039597083365e+00 -6.765039597082461e+00 9.04166e-13 6.59188e-11 3 4.295144637297245e+00 4.295144637294229e+00 3.01625e-12 1.68328e-11 ----------------------------------------------------------------------------------------------------- 20 Fm 1 -3.100248709190540e+00 -3.100248709189754e+00 7.86038e-13 1.05279e-10 * 2 7.275196189752484e-01 7.275196189751075e-01 1.40887e-13 2.07721e-11 3 2.994623519956433e+00 2.994623519955905e+00 5.28022e-13 1.26148e-11 ----------------------------------------------------------------------------------------------------- 21 Fm 1 3.501362967205352e+00 3.501362967205143e+00 2.08722e-13 2.29861e-12 2 -3.909160502118216e+00 -3.909160502119225e+00 1.00897e-12 4.37153e-11 3 -6.288013220469225e+00 -6.288013220458664e+00 1.05613e-11 3.01021e-11 ----------------------------------------------------------------------------------------------------- 22 Fm 1 1.361900644304258e+00 1.361900644303331e+00 9.26370e-13 7.14251e-12 2 3.145050067342390e+00 3.145050067345085e+00 2.69473e-12 9.83791e-12 3 -4.025321276473288e+00 -4.025321276474351e+00 1.06315e-12 2.22045e-11 ----------------------------------------------------------------------------------------------------- 23 Fm 1 1.371131289426795e+00 1.371131289426233e+00 5.61551e-13 2.38236e-11 2 -2.103199398184945e+00 -2.103199398183846e+00 1.09823e-12 9.14868e-12 3 2.763275427689907e+00 2.763275427693225e+00 3.31779e-12 8.94218e-12 ----------------------------------------------------------------------------------------------------- 24 Fm 1 5.754489083322845e+00 5.754489083316605e+00 6.24034e-12 2.61062e-11 2 8.336294790362190e+00 8.336294790364029e+00 1.83853e-12 4.16129e-11 3 5.197325522568904e+00 5.197325522568236e+00 6.67910e-13 2.87894e-11 ----------------------------------------------------------------------------------------------------- 25 Fm 1 -4.121775979913094e+00 -4.121775979914574e+00 1.47971e-12 2.01368e-11 2 -4.757849008747665e+00 -4.757849008745554e+00 2.11120e-12 3.47278e-12 3 4.829380839055493e+00 4.829380839055283e+00 2.10498e-13 8.88773e-11 * ----------------------------------------------------------------------------------------------------- 26 Fm 1 -1.889790127991299e+00 -1.889790127993178e+00 1.87961e-12 9.79150e-12 2 5.699069712353128e+00 5.699069712351821e+00 1.30740e-12 1.41656e-11 3 9.332972962959400e-01 9.332972962967149e-01 7.74825e-13 6.77725e-12 ----------------------------------------------------------------------------------------------------- 27 Fm 1 -5.613087661420341e+00 -5.613087661418227e+00 2.11386e-12 2.89724e-12 2 -3.564589189667009e+00 -3.564589189667821e+00 8.12239e-13 6.74838e-12 3 3.665988412488657e+00 3.665988412494480e+00 5.82334e-12 1.01483e-11 ----------------------------------------------------------------------------------------------------- 28 Fm 1 -5.142910600432283e-01 -5.142910600430183e-01 2.10054e-13 4.25160e-12 2 6.062574566922632e-01 6.062574566899783e-01 2.28484e-12 2.49175e-11 3 9.143064493389279e-01 9.143064493373152e-01 1.61271e-12 1.08435e-12 ----------------------------------------------------------------------------------------------------- 29 Fm 1 1.016180637105931e+00 1.016180637104740e+00 1.19060e-12 9.32077e-12 2 -8.699581714635935e+00 -8.699581714634393e+00 1.54188e-12 2.60396e-11 3 -5.506246603022971e+00 -5.506246603023421e+00 4.50306e-13 9.52038e-12 ----------------------------------------------------------------------------------------------------- 30 Fm 1 -2.523516346769515e-01 -2.523516346776900e-01 7.38465e-13 1.14683e-11 2 2.018245792642653e-01 2.018245792629868e-01 1.27848e-12 4.52716e-12 3 -1.629719631354418e+00 -1.629719631355545e+00 1.12710e-12 1.90190e-11 ----------------------------------------------------------------------------------------------------- 31 Fm 1 4.980423079087551e+00 4.980423079091248e+00 3.69749e-12 4.41611e-11 2 -3.369730650645304e+00 -3.369730650644245e+00 1.05960e-12 1.30669e-11 3 4.151127072290116e+00 4.151127072289150e+00 9.65450e-13 2.31930e-11 ----------------------------------------------------------------------------------------------------- 32 Fm 1 -2.930017601594488e-01 -2.930017601586756e-01 7.73159e-13 4.50112e-12 2 6.547589576967249e+00 6.547589576963457e+00 3.79252e-12 4.78106e-12 3 2.005220723751956e+00 2.005220723752786e+00 8.30003e-13 1.34510e-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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 6.33460e-12 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 = Fr | a0 = 7.151355743408203 | (Configuration in file "config-Fr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fr 1 -2.459755210748552e+00 -2.459755210744775e+00 3.77698e-12 1.52798e-11 2 -2.903313265180113e+00 -2.903313265181015e+00 9.01501e-13 3.68505e-12 3 -6.892014306774300e-01 -6.892014306779293e-01 4.99267e-13 8.34888e-13 ----------------------------------------------------------------------------------------------------- 2 Fr 1 2.756774376964450e+00 2.756774376964438e+00 1.15463e-14 5.18963e-12 2 2.825670112200721e+00 2.825670112205577e+00 4.85612e-12 9.26947e-12 3 -9.954956127693982e-01 -9.954956127691058e-01 2.92433e-13 2.89779e-12 ----------------------------------------------------------------------------------------------------- 3 Fr 1 5.183182971772278e-01 5.183182971768916e-01 3.36176e-13 2.48468e-12 2 -2.198736922998416e+00 -2.198736922998006e+00 4.10338e-13 6.12310e-12 3 -1.648457034059339e+00 -1.648457034059186e+00 1.52767e-13 5.84599e-12 ----------------------------------------------------------------------------------------------------- 4 Fr 1 -1.315368328676461e+00 -1.315368328676625e+00 1.63869e-13 2.90235e-12 2 -4.121085552924187e-01 -4.121085552940459e-01 1.62725e-12 2.22635e-11 3 1.334398321198710e+00 1.334398321198591e+00 1.18350e-13 4.90052e-12 ----------------------------------------------------------------------------------------------------- 5 Fr 1 -7.028482279012689e-01 -7.028482279015295e-01 2.60569e-13 1.96787e-12 2 -5.629095367477017e-01 -5.629095367476690e-01 3.27516e-14 3.35365e-12 3 1.150382385782821e-01 1.150382385778382e-01 4.43881e-13 7.07237e-12 ----------------------------------------------------------------------------------------------------- 6 Fr 1 4.774466259599963e-01 4.774466259602521e-01 2.55851e-13 1.54726e-11 2 8.601261772859594e-01 8.601261772861313e-01 1.71863e-13 4.39626e-12 3 -5.566568441869297e-01 -5.566568441870348e-01 1.05027e-13 2.47646e-12 ----------------------------------------------------------------------------------------------------- 7 Fr 1 -3.800765814463267e-01 -3.800765814465406e-01 2.13829e-13 2.99949e-12 2 -5.719435320128186e-01 -5.719435320120558e-01 7.62723e-13 2.31071e-12 3 3.696311162673926e-01 3.696311162677223e-01 3.29625e-13 4.22629e-12 ----------------------------------------------------------------------------------------------------- 8 Fr 1 7.784714917130613e-01 7.784714917126798e-01 3.81473e-13 2.45559e-12 2 -1.609633713977838e+00 -1.609633713978248e+00 4.09450e-13 1.02258e-11 3 1.230276276506137e+00 1.230276276506178e+00 4.08562e-14 5.13500e-12 ----------------------------------------------------------------------------------------------------- 9 Fr 1 -4.444485013298243e-01 -4.444485013297733e-01 5.10147e-14 4.18798e-12 2 -5.115816597001768e-01 -5.115816597007575e-01 5.80758e-13 2.24465e-12 3 -1.263466679570710e+00 -1.263466679569333e+00 1.37645e-12 1.03524e-11 ----------------------------------------------------------------------------------------------------- 10 Fr 1 1.673576341122572e+00 1.673576341122680e+00 1.08136e-13 5.03753e-12 2 2.355917912590935e-01 2.355917912587455e-01 3.48027e-13 6.97994e-12 3 -1.091724678200138e+00 -1.091724678199760e+00 3.77032e-13 7.04281e-12 ----------------------------------------------------------------------------------------------------- 11 Fr 1 -5.034082531559345e-01 -5.034082531572870e-01 1.35247e-12 2.07623e-12 2 -4.420014445314600e-01 -4.420014445303459e-01 1.11405e-12 5.24081e-13 3 -2.044855055293323e+00 -2.044855055293198e+00 1.25233e-13 7.37321e-12 ----------------------------------------------------------------------------------------------------- 12 Fr 1 -1.222849972572238e+00 -1.222849972571574e+00 6.64580e-13 3.98370e-12 2 7.574120589189501e-01 7.574120589196631e-01 7.12985e-13 4.91007e-12 3 1.718631590547230e+00 1.718631590546499e+00 7.30749e-13 4.32698e-12 ----------------------------------------------------------------------------------------------------- 13 Fr 1 -1.598301147352877e+00 -1.598301147354631e+00 1.75393e-12 6.37579e-12 2 8.918785450727558e-01 8.918785450726170e-01 1.38778e-13 3.83138e-13 3 -2.276917296169520e+00 -2.276917296169578e+00 5.81757e-14 6.19638e-12 ----------------------------------------------------------------------------------------------------- 14 Fr 1 -1.302788443763702e-01 -1.302788443771752e-01 8.04995e-13 2.79263e-12 2 1.267241606413380e-01 1.267241606413400e-01 1.97065e-15 2.90137e-12 3 5.567397677049287e-02 5.567397677031900e-02 1.73868e-13 1.03007e-11 ----------------------------------------------------------------------------------------------------- 15 Fr 1 1.339258931832600e+00 1.339258931829998e+00 2.60214e-12 4.61076e-12 2 8.943335176969323e-01 8.943335176966221e-01 3.10196e-13 6.36668e-12 3 1.386805118249592e+00 1.386805118249477e+00 1.15019e-13 1.99507e-12 ----------------------------------------------------------------------------------------------------- 16 Fr 1 1.002918440995099e+00 1.002918440995038e+00 6.08402e-14 2.54818e-12 2 -2.779955132413436e-04 -2.779955135656216e-04 3.24278e-13 4.44982e-12 3 -1.093281506042290e+00 -1.093281506042010e+00 2.80664e-13 3.43903e-12 ----------------------------------------------------------------------------------------------------- 17 Fr 1 -1.123443315170018e+00 -1.123443315169600e+00 4.17222e-13 1.88494e-12 2 -8.289687260275832e-01 -8.289687260267548e-01 8.28448e-13 1.02883e-11 3 3.479414958898601e-01 3.479414958902345e-01 3.74423e-13 4.14935e-12 ----------------------------------------------------------------------------------------------------- 18 Fr 1 1.277824979924586e+00 1.277824979924553e+00 3.30846e-14 2.07723e-12 2 2.759957944084899e+00 2.759957944084693e+00 2.06057e-13 7.59348e-12 3 1.215211542377304e+00 1.215211542377925e+00 6.21281e-13 1.75082e-12 ----------------------------------------------------------------------------------------------------- 19 Fr 1 -1.388134852866563e+00 -1.388134852865571e+00 9.91873e-13 8.61311e-12 2 -3.873337738426385e-01 -3.873337738415638e-01 1.07470e-12 1.69692e-12 3 1.009963467082876e+00 1.009963467081714e+00 1.16196e-12 6.35181e-12 ----------------------------------------------------------------------------------------------------- 20 Fr 1 -4.016714436697261e-01 -4.016714436704496e-01 7.23477e-13 3.29803e-12 2 -1.296496355969956e+00 -1.296496355969953e+00 2.88658e-15 8.65308e-13 3 1.848814872067166e+00 1.848814872066727e+00 4.38538e-13 5.92038e-12 ----------------------------------------------------------------------------------------------------- 21 Fr 1 2.014083947533160e+00 2.014083947531924e+00 1.23634e-12 7.38876e-12 2 -1.319440572992822e+00 -1.319440572994335e+00 1.51323e-12 1.24032e-11 3 -1.979649000337544e+00 -1.979649000338599e+00 1.05582e-12 4.27369e-12 ----------------------------------------------------------------------------------------------------- 22 Fr 1 -1.546456486680274e-01 -1.546456486698550e-01 1.82759e-12 8.49118e-12 2 -5.341616843398552e-01 -5.341616843397544e-01 1.00808e-13 1.29828e-10 * 3 5.670891744870517e-01 5.670891744877293e-01 6.77680e-13 4.67193e-12 ----------------------------------------------------------------------------------------------------- 23 Fr 1 -9.219483231647400e-02 -9.219483231590252e-02 5.71487e-13 5.50490e-11 * 2 2.494095228590026e-01 2.494095228589008e-01 1.01752e-13 5.40379e-12 3 -1.955293516695639e-01 -1.955293516698432e-01 2.79249e-13 2.87698e-12 ----------------------------------------------------------------------------------------------------- 24 Fr 1 3.456711683538787e-01 3.456711683537970e-01 8.17124e-14 1.78246e-12 2 1.070850589704372e+00 1.070850589704301e+00 7.06102e-14 6.49814e-12 3 1.187905713105812e+00 1.187905713104733e+00 1.07958e-12 5.92038e-12 ----------------------------------------------------------------------------------------------------- 25 Fr 1 -5.127208464062062e-01 -5.127208464060765e-01 1.29674e-13 7.72937e-13 2 2.004444780799061e+00 2.004444780799392e+00 3.30402e-13 9.12159e-12 3 -9.090948713712500e-01 -9.090948713708811e-01 3.68927e-13 5.86808e-12 ----------------------------------------------------------------------------------------------------- 26 Fr 1 -9.409524269238307e-01 -9.409524269242325e-01 4.01790e-13 7.12108e-12 2 1.720524023484679e+00 1.720524023485107e+00 4.28102e-13 1.92490e-12 3 1.568471891562798e+00 1.568471891563369e+00 5.70655e-13 1.26674e-11 ----------------------------------------------------------------------------------------------------- 27 Fr 1 -5.859794767975759e-01 -5.859794767966612e-01 9.14713e-13 2.62490e-12 2 -5.346724398843818e-01 -5.346724398839005e-01 4.81393e-13 1.37867e-12 3 1.210550100710659e+00 1.210550100711450e+00 7.91145e-13 8.42726e-12 ----------------------------------------------------------------------------------------------------- 28 Fr 1 -1.545047335997686e-01 -1.545047335990435e-01 7.25087e-13 1.23939e-11 2 -5.064396861048810e-02 -5.064396860962778e-02 8.60326e-13 1.59919e-12 3 -1.076102423161471e-01 -1.076102423160592e-01 8.78464e-14 9.66505e-13 ----------------------------------------------------------------------------------------------------- 29 Fr 1 1.797330225481218e+00 1.797330225480718e+00 5.00266e-13 9.27569e-12 2 -8.097415339088132e-01 -8.097415339097112e-01 8.97948e-13 1.34768e-11 3 -5.689645601899034e-01 -5.689645601912562e-01 1.35281e-12 5.69045e-12 ----------------------------------------------------------------------------------------------------- 30 Fr 1 2.082294070461344e+00 2.082294070459698e+00 1.64668e-12 1.52354e-11 2 -6.018614831738768e-02 -6.018614831579715e-02 1.59053e-12 8.95127e-12 3 -1.950425578223469e+00 -1.950425578222218e+00 1.25144e-12 7.05547e-12 ----------------------------------------------------------------------------------------------------- 31 Fr 1 -1.349560994191492e-01 -1.349560994159771e-01 3.17210e-12 1.15774e-11 2 2.559998889064005e-01 2.559998889083525e-01 1.95194e-12 6.63136e-12 3 1.813269672913782e-01 1.813269672913137e-01 6.45040e-14 6.45728e-12 ----------------------------------------------------------------------------------------------------- 32 Fr 1 -1.817430154121999e+00 -1.817430154122670e+00 6.70575e-13 8.10174e-12 2 3.812287169339450e-01 3.812287169331272e-01 8.17846e-13 6.91319e-12 3 2.023599878384214e+00 2.023599878383843e+00 3.70814e-13 1.02451e-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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 1.16649e-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 = Ga | a0 = 3.3556346893310547 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 -2.248927093988193e+02 -2.248927093987764e+02 4.29736e-11 3.58256e-10 2 -2.269616371221578e+02 -2.269616371221069e+02 5.09601e-11 3.10541e-09 * 3 6.334516606527697e+00 6.334516606502500e+00 2.51976e-11 2.18467e-10 ----------------------------------------------------------------------------------------------------- 2 Ga 1 2.397033508734363e+02 2.397033508734631e+02 2.67448e-11 6.80870e-10 * 2 2.102992550645447e+02 2.102992550645349e+02 9.80549e-12 1.27329e-09 * 3 -6.855077592836952e+01 -6.855077592836902e+01 4.97380e-13 3.14557e-10 ----------------------------------------------------------------------------------------------------- 3 Ga 1 3.835203811568591e+01 3.835203811569094e+01 5.03064e-12 3.53346e-10 2 -1.639856269667264e+01 -1.639856269667261e+01 3.19744e-14 6.88978e-11 3 -1.167137157676684e+01 -1.167137157676442e+01 2.41762e-12 1.62483e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -3.021690861853145e+01 -3.021690861854679e+01 1.53371e-11 1.71884e-10 2 7.674620824766161e+01 7.674620824763714e+01 2.44711e-11 3.73817e-10 3 -2.439931919531519e+00 -2.439931919538420e+00 6.90115e-12 2.76605e-11 ----------------------------------------------------------------------------------------------------- 5 Ga 1 -2.392880040444269e+01 -2.392880040443591e+01 6.77858e-12 3.95950e-11 2 -2.970506184513977e+01 -2.970506184514283e+01 3.05889e-12 1.00094e-10 3 -9.028638909073061e+00 -9.028638909071113e+00 1.94866e-12 5.58522e-11 ----------------------------------------------------------------------------------------------------- 6 Ga 1 2.500726739684083e+01 2.500726739686142e+01 2.05880e-11 6.73630e-11 2 8.200759532424914e+01 8.200759532423132e+01 1.78204e-11 6.59952e-11 3 -9.660017730696738e+01 -9.660017730698263e+01 1.52482e-11 5.06759e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 2.183507721320851e+01 2.183507721320704e+01 1.46727e-12 1.62821e-11 2 -8.545334336762259e+01 -8.545334336765269e+01 3.00986e-11 5.35891e-11 3 7.322957945356569e+01 7.322957945349044e+01 7.52465e-11 4.40679e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -6.545962430628570e+01 -6.545962430627715e+01 8.55493e-12 1.00115e-10 2 -8.455277558680864e+01 -8.455277558679309e+01 1.55467e-11 9.55254e-11 3 7.618899323084827e+01 7.618899323084199e+01 6.28120e-12 1.56604e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 -3.960993262540767e+01 -3.960993262542526e+01 1.75859e-11 1.59297e-10 2 -2.098850966207429e+01 -2.098850966207846e+01 4.17444e-12 7.07345e-12 3 -3.396187756835888e+01 -3.396187756835165e+01 7.23333e-12 4.53326e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 1.918113673654511e+01 1.918113673653165e+01 1.34577e-11 7.64828e-11 2 2.267360155514503e+01 2.267360155515406e+01 9.03100e-12 8.37446e-11 3 -6.448010858342474e+00 -6.448010858338854e+00 3.61933e-12 6.85514e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 6.785821549984514e+01 6.785821549986926e+01 2.41158e-11 8.97984e-11 2 -2.885956851873529e+01 -2.885956851873404e+01 1.25411e-12 1.73035e-10 3 2.009408248287633e+01 2.009408248285552e+01 2.08082e-11 5.83924e-11 ----------------------------------------------------------------------------------------------------- 12 Ga 1 -2.942615345190717e+01 -2.942615345190736e+01 1.91847e-13 1.21041e-11 2 3.293785008123510e+01 3.293785008125514e+01 2.00373e-11 3.54198e-10 3 -5.902034124146820e-01 -5.902034124144536e-01 2.28373e-13 4.23968e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -4.012431468858713e+01 -4.012431468861335e+01 2.62190e-11 3.88951e-11 2 8.566159218462779e+01 8.566159218460376e+01 2.40306e-11 2.93852e-10 3 -1.156183264547993e+02 -1.156183264547641e+02 3.52003e-11 3.81988e-10 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -6.875953506446804e-01 -6.875953506499105e-01 5.23015e-12 7.83962e-12 2 -3.022624173379162e-01 -3.022624173432285e-01 5.31231e-12 4.55992e-11 3 6.157053067529792e-01 6.157053067555510e-01 2.57183e-12 3.45279e-13 ----------------------------------------------------------------------------------------------------- 15 Ga 1 6.048220033953722e+01 6.048220033949266e+01 4.45652e-11 1.46578e-10 2 3.942852289819033e+01 3.942852289819665e+01 6.31672e-12 7.03935e-11 3 3.373094799268883e+01 3.373094799269624e+01 7.41096e-12 1.29113e-10 ----------------------------------------------------------------------------------------------------- 16 Ga 1 2.321121418382406e+01 2.321121418384303e+01 1.89679e-11 4.63771e-11 2 -4.215520436427939e+00 -4.215520436428546e+00 6.07514e-13 5.95453e-11 3 -2.012267579309372e+01 -2.012267579313993e+01 4.62066e-11 9.37597e-11 ----------------------------------------------------------------------------------------------------- 17 Ga 1 -7.238926443495974e+01 -7.238926443491951e+01 4.02309e-11 1.21247e-10 2 -7.486182945722558e+01 -7.486182945721202e+01 1.35572e-11 4.05322e-10 3 4.645700172501621e+01 4.645700172501994e+01 3.73745e-12 3.95985e-11 ----------------------------------------------------------------------------------------------------- 18 Ga 1 5.472559292087179e+01 5.472559292089087e+01 1.90781e-11 5.20188e-11 2 2.530486769571811e+01 2.530486769573791e+01 1.98028e-11 2.26418e-10 3 -2.339415077981760e+01 -2.339415077981717e+01 4.33431e-13 1.52323e-10 ----------------------------------------------------------------------------------------------------- 19 Ga 1 1.395489649774097e+01 1.395489649773471e+01 6.25455e-12 2.26255e-11 2 -1.598466036674292e+01 -1.598466036671584e+01 2.70877e-11 2.71108e-11 3 2.209580827253281e+01 2.209580827253846e+01 5.64526e-12 7.58860e-12 ----------------------------------------------------------------------------------------------------- 20 Ga 1 -2.391707837782307e+01 -2.391707837780590e+01 1.71632e-11 7.91402e-11 2 4.698578222510176e+00 4.698578222506915e+00 3.26050e-12 2.66489e-11 3 2.340289159555865e+01 2.340289159554859e+01 1.00613e-11 4.05969e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -5.000066865467680e+01 -5.000066865468325e+01 6.44462e-12 1.35230e-10 2 -5.720075105873038e+01 -5.720075105868279e+01 4.75922e-11 2.39510e-10 3 8.450220760077212e+00 8.450220760079052e+00 1.84031e-12 5.98579e-11 ----------------------------------------------------------------------------------------------------- 22 Ga 1 6.825557347601415e+01 6.825557347606455e+01 5.04059e-11 2.51404e-10 2 4.596419474433174e+01 4.596419474432649e+01 5.25091e-12 1.49676e-10 3 2.423347290088925e+01 2.423347290085512e+01 3.41309e-11 2.11717e-10 ----------------------------------------------------------------------------------------------------- 23 Ga 1 9.608400946372777e+00 9.608400946378998e+00 6.22080e-12 1.95879e-11 2 -8.507902757040144e+00 -8.507902757068013e+00 2.78693e-11 3.89111e-11 3 2.351682638886285e+00 2.351682638895905e+00 9.61942e-12 1.83173e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -2.658860911099272e+01 -2.658860911100193e+01 9.20508e-12 3.13705e-11 2 -2.062594124369404e+01 -2.062594124369036e+01 3.67351e-12 3.08418e-10 3 8.445914702311381e+00 8.445914702307569e+00 3.81206e-12 2.40821e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -2.408821670445396e+01 -2.408821670443643e+01 1.75220e-11 1.33440e-10 2 -1.327076607202081e+01 -1.327076607203030e+01 9.49107e-12 6.55476e-11 3 -4.874604888917507e-01 -4.874604888903585e-01 1.39216e-12 2.00080e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -1.961754872411849e+01 -1.961754872411401e+01 4.48352e-12 1.65290e-10 2 -2.799722159297583e+00 -2.799722159298613e+00 1.02984e-12 1.19864e-11 3 2.071836025512951e+01 2.071836025513754e+01 8.03269e-12 1.07203e-10 ----------------------------------------------------------------------------------------------------- 27 Ga 1 3.054915862729861e+01 3.054915862731550e+01 1.68860e-11 2.32347e-11 2 -1.660814760198016e+01 -1.660814760197856e+01 1.59517e-12 1.01476e-10 3 3.651755370371026e+01 3.651755370370121e+01 9.04521e-12 1.87654e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -3.306373586462014e+01 -3.306373586461660e+01 3.53850e-12 1.24032e-10 2 4.200194508755966e+01 4.200194508756078e+01 1.12266e-12 3.10436e-10 3 1.365723906550762e+01 1.365723906550492e+01 2.70362e-12 1.27010e-12 ----------------------------------------------------------------------------------------------------- 29 Ga 1 1.769913325921825e+01 1.769913325921928e+01 1.03739e-12 2.22030e-10 2 2.287415725374345e+01 2.287415725377440e+01 3.09441e-11 3.36904e-11 3 -2.134962819288441e+01 -2.134962819288187e+01 2.54374e-12 1.07161e-10 ----------------------------------------------------------------------------------------------------- 30 Ga 1 8.816124477971790e+00 8.816124477971162e+00 6.28830e-13 7.62483e-11 2 1.560116009576577e+01 1.560116009577144e+01 5.67013e-12 1.15179e-11 3 -2.952328199788855e+01 -2.952328199787398e+01 1.45697e-11 8.93827e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 4.974915487030148e+01 4.974915487030633e+01 4.84590e-12 1.89111e-10 2 -3.839087824644781e+01 -3.839087824645669e+01 8.88178e-12 2.31282e-11 3 2.161768841857059e+01 2.161768841855882e+01 1.17701e-11 8.70273e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -4.497737471844225e+01 -4.497737471847391e+01 3.16618e-11 3.95843e-11 2 3.948831216087378e+01 3.948831216085721e+01 1.65699e-11 4.64482e-11 3 1.644852075750117e+00 1.644852075755967e+00 5.85043e-12 2.15088e-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 = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 1.75751e-11 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 = Gd | a0 = 5.391021728515625 | (Configuration in file "config-Gd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Gd 1 -7.452124541922786e+00 -7.452124541922416e+00 3.70370e-13 6.39844e-12 2 -1.300550843841154e+01 -1.300550843841603e+01 4.48885e-12 4.36273e-11 3 -8.437159615288014e+00 -8.437159615292556e+00 4.54214e-12 2.26290e-11 ----------------------------------------------------------------------------------------------------- 2 Gd 1 1.694400970907330e+01 1.694400970906375e+01 9.54969e-12 3.70584e-11 2 -1.892652720234205e+00 -1.892652720233061e+00 1.14442e-12 5.41012e-12 3 1.143754356358829e+00 1.143754356358180e+00 6.49258e-13 1.26623e-11 ----------------------------------------------------------------------------------------------------- 3 Gd 1 -1.466062386324150e+01 -1.466062386323803e+01 3.47278e-12 8.81055e-11 2 -1.561059919605781e+01 -1.561059919606151e+01 3.70193e-12 6.56630e-11 3 -2.999456743073478e+00 -2.999456743068065e+00 5.41300e-12 2.68985e-12 ----------------------------------------------------------------------------------------------------- 4 Gd 1 -1.163407325721662e+00 -1.163407325719622e+00 2.03992e-12 9.81748e-12 2 -8.953056632882175e+00 -8.953056632875775e+00 6.40021e-12 2.79119e-11 3 -1.301775838329518e+01 -1.301775838330071e+01 5.52625e-12 4.02185e-11 ----------------------------------------------------------------------------------------------------- 5 Gd 1 -9.182866859659030e-01 -9.182866859636819e-01 2.22111e-12 4.13480e-12 2 2.563539006011295e+00 2.563539006008208e+00 3.08731e-12 9.10472e-12 3 -8.205692819022924e-01 -8.205692819015737e-01 7.18647e-13 6.64468e-12 ----------------------------------------------------------------------------------------------------- 6 Gd 1 -2.750796268802299e+00 -2.750796268802409e+00 1.09246e-13 5.33840e-12 2 8.045666465835396e-01 8.045666465821160e-01 1.42364e-12 4.42359e-11 3 -2.388658409043876e-01 -2.388658409064173e-01 2.02965e-12 4.12151e-12 ----------------------------------------------------------------------------------------------------- 7 Gd 1 5.507652004286461e-01 5.507652004289926e-01 3.46501e-13 1.33561e-11 2 -2.193754997564421e-01 -2.193754997564422e-01 1.11022e-16 2.39823e-11 3 4.135747171835395e+00 4.135747171831791e+00 3.60423e-12 3.57048e-11 ----------------------------------------------------------------------------------------------------- 8 Gd 1 1.538380860424269e+01 1.538380860424001e+01 2.67875e-12 2.87930e-11 2 1.635808059634432e+01 1.635808059633949e+01 4.83169e-12 1.08511e-10 3 9.514244194667315e-04 9.514244211419624e-04 1.67523e-12 2.76659e-11 ----------------------------------------------------------------------------------------------------- 9 Gd 1 -8.240651954135407e+00 -8.240651954134769e+00 6.37712e-13 3.51825e-11 2 8.687192128906286e+00 8.687192128910651e+00 4.36451e-12 1.60938e-11 3 3.161916378678383e+00 3.161916378679487e+00 1.10445e-12 3.05029e-10 * ----------------------------------------------------------------------------------------------------- 10 Gd 1 -1.547291709624944e+00 -1.547291709623854e+00 1.09024e-12 2.63656e-12 2 1.903327362621228e+00 1.903327362620542e+00 6.86340e-13 3.20450e-11 3 8.502534448524727e-01 8.502534448510672e-01 1.40543e-12 5.29627e-11 ----------------------------------------------------------------------------------------------------- 11 Gd 1 -1.109013814899868e+01 -1.109013814899442e+01 4.25615e-12 4.65672e-11 2 -2.522426776598838e+01 -2.522426776596685e+01 2.15259e-11 2.81766e-11 3 -5.752419165247804e+00 -5.752419165242687e+00 5.11680e-12 1.82681e-11 ----------------------------------------------------------------------------------------------------- 12 Gd 1 -3.191065734349085e+00 -3.191065734348574e+00 5.10259e-13 7.70433e-11 2 5.676070830088563e+00 5.676070830086577e+00 1.98597e-12 2.71775e-10 * 3 -6.459526207165650e+00 -6.459526207171758e+00 6.10800e-12 6.42064e-12 ----------------------------------------------------------------------------------------------------- 13 Gd 1 -7.082686030705277e+00 -7.082686030711493e+00 6.21547e-12 3.67271e-11 2 -3.187463743454677e+01 -3.187463743455310e+01 6.32738e-12 3.21130e-11 3 -3.636344761123738e+01 -3.636344761124168e+01 4.29878e-12 2.08949e-10 * ----------------------------------------------------------------------------------------------------- 14 Gd 1 1.154235642687465e+01 1.154235642688210e+01 7.44471e-12 1.62412e-11 2 1.235347830056279e+01 1.235347830056637e+01 3.57758e-12 2.16307e-11 3 -1.654224928584522e+01 -1.654224928585687e+01 1.16529e-11 4.70557e-11 ----------------------------------------------------------------------------------------------------- 15 Gd 1 2.630031981423039e+01 2.630031981424915e+01 1.87548e-11 3.35163e-11 2 -3.122452273628542e+01 -3.122452273629664e+01 1.12159e-11 6.54659e-11 3 1.447914215719774e+01 1.447914215720218e+01 4.44800e-12 3.64242e-11 ----------------------------------------------------------------------------------------------------- 16 Gd 1 -1.460231694451012e+01 -1.460231694450092e+01 9.20153e-12 1.54738e-11 2 5.068878733512409e+01 5.068878733509314e+01 3.09512e-11 3.08908e-10 * 3 2.773025898456902e+01 2.773025898454912e+01 1.99059e-11 3.79856e-11 ----------------------------------------------------------------------------------------------------- 17 Gd 1 -1.664094788184403e+01 -1.664094788184754e+01 3.51363e-12 5.94405e-11 2 -4.449197941206417e+00 -4.449197941202940e+00 3.47633e-12 1.51230e-11 3 -1.658572876178079e+01 -1.658572876175171e+01 2.90790e-11 6.76792e-11 ----------------------------------------------------------------------------------------------------- 18 Gd 1 2.229807693173940e+01 2.229807693173890e+01 5.04485e-13 9.27969e-11 2 1.849590815962747e+01 1.849590815962524e+01 2.23110e-12 4.57980e-11 3 -2.433476422478213e+01 -2.433476422480396e+01 2.18243e-11 1.52518e-11 ----------------------------------------------------------------------------------------------------- 19 Gd 1 2.077988628735132e+01 2.077988628734805e+01 3.26850e-12 4.70948e-11 2 -1.745179519370067e+01 -1.745179519368488e+01 1.57883e-11 1.30385e-11 3 2.669670155635273e+01 2.669670155637031e+01 1.75753e-11 5.90212e-11 ----------------------------------------------------------------------------------------------------- 20 Gd 1 -1.709590674745255e+01 -1.709590674745759e+01 5.04485e-12 2.49969e-11 2 9.739394719463503e+00 9.739394719456765e+00 6.73772e-12 2.16307e-11 3 1.574613926505508e+01 1.574613926504898e+01 6.10889e-12 7.07523e-12 ----------------------------------------------------------------------------------------------------- 21 Gd 1 8.999900533218373e+00 8.999900533210136e+00 8.23697e-12 1.97407e-11 2 -4.505882933711479e+00 -4.505882933715508e+00 4.02878e-12 2.70971e-10 * 3 3.727369250447205e+00 3.727369250457838e+00 1.06333e-11 1.78781e-11 ----------------------------------------------------------------------------------------------------- 22 Gd 1 5.458732372008774e+00 5.458732372004746e+00 4.02878e-12 3.68718e-11 2 9.062585257065015e+00 9.062585257061640e+00 3.37508e-12 4.26450e-11 3 -2.331984176127873e+01 -2.331984176130195e+01 2.32241e-11 1.56724e-10 ----------------------------------------------------------------------------------------------------- 23 Gd 1 2.842288812522672e+00 2.842288812524529e+00 1.85718e-12 2.82263e-12 2 -1.359480204904180e+01 -1.359480204903850e+01 3.29869e-12 2.59117e-11 3 1.062904641022469e+01 1.062904641023083e+01 6.14264e-12 3.97460e-11 ----------------------------------------------------------------------------------------------------- 24 Gd 1 -1.828725287694580e+01 -1.828725287693159e+01 1.42109e-11 8.26148e-11 2 -2.716562339384152e+00 -2.716562339377302e+00 6.85008e-12 2.00782e-11 3 7.571696853634185e+00 7.571696853629719e+00 4.46576e-12 8.17995e-11 ----------------------------------------------------------------------------------------------------- 25 Gd 1 -2.317937756070310e+00 -2.317937756071425e+00 1.11466e-12 3.62856e-11 2 1.916151307291939e+01 1.916151307293215e+01 1.27649e-11 4.35882e-11 3 2.290456070481110e+01 2.290456070479128e+01 1.98241e-11 3.35021e-12 ----------------------------------------------------------------------------------------------------- 26 Gd 1 -2.211997065687558e+00 -2.211997065689676e+00 2.11742e-12 1.02487e-11 2 1.555551968791722e+01 1.555551968792273e+01 5.51204e-12 1.42367e-09 * 3 1.149653495305331e+01 1.149653495304859e+01 4.71978e-12 7.50298e-11 ----------------------------------------------------------------------------------------------------- 27 Gd 1 -1.579182628413924e+01 -1.579182628413538e+01 3.86713e-12 3.91731e-10 * 2 -3.258809676567185e+01 -3.258809676567440e+01 2.55085e-12 4.55032e-11 3 4.314841665020683e+00 4.314841665021681e+00 9.97424e-13 1.20179e-11 ----------------------------------------------------------------------------------------------------- 28 Gd 1 -1.061172481458355e+01 -1.061172481459268e+01 9.13580e-12 2.70077e-11 2 8.464892568177252e+00 8.464892568173090e+00 4.16200e-12 3.40012e-11 3 -6.038827625473437e-01 -6.038827625502373e-01 2.89357e-12 9.07030e-12 ----------------------------------------------------------------------------------------------------- 29 Gd 1 -8.609347100082761e+00 -8.609347100095455e+00 1.26938e-11 3.02389e-11 2 -2.600403696354586e+01 -2.600403696353011e+01 1.57527e-11 1.59801e-11 3 -2.340207745961974e+01 -2.340207745960535e+01 1.43920e-11 8.35527e-11 ----------------------------------------------------------------------------------------------------- 30 Gd 1 6.732920465893674e+00 6.732920465890786e+00 2.88747e-12 8.13039e-12 2 7.255876944338124e+00 7.255876944332971e+00 5.15321e-12 4.74039e-11 3 -1.126208163133925e+00 -1.126208163136915e+00 2.98983e-12 5.19040e-11 ----------------------------------------------------------------------------------------------------- 31 Gd 1 9.986818206261008e+00 9.986818206263184e+00 2.17604e-12 2.50861e-09 * 2 5.567711227232521e+00 5.567711227237495e+00 4.97380e-12 1.19904e-11 3 5.961783826151985e+00 5.961783826147317e+00 4.66738e-12 4.06848e-11 ----------------------------------------------------------------------------------------------------- 32 Gd 1 1.644644637093856e+01 1.644644637093677e+01 1.79412e-12 1.24952e-10 2 3.697655076744235e+01 3.697655076745741e+01 1.50635e-11 8.43983e-11 3 1.945325686443980e+01 1.945325686443954e+01 2.62901e-13 1.42098e-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 = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 1.76076e-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 = Ge | a0 = 3.300633430480957 | (Configuration in file "config-Ge.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ge 1 5.510614009173178e+00 5.510614009178533e+00 5.35483e-12 2.90576e-11 2 3.533686547219128e+00 3.533686547218223e+00 9.05054e-13 1.10316e-11 3 3.009815900431527e+00 3.009815900433253e+00 1.72662e-12 9.10960e-12 ----------------------------------------------------------------------------------------------------- 2 Ge 1 -9.562573391808371e+01 -9.562573391807642e+01 7.29017e-12 9.83817e-11 2 -3.855940420195101e+01 -3.855940420194919e+01 1.81899e-12 1.15818e-10 3 -5.811339895498512e+01 -5.811339895498745e+01 2.32347e-12 4.95888e-11 ----------------------------------------------------------------------------------------------------- 3 Ge 1 -3.960180826910188e+01 -3.960180826911050e+01 8.61888e-12 5.34527e-10 2 3.642814422813534e+00 3.642814422822010e+00 8.47633e-12 1.74376e-11 3 4.242311475056869e+01 4.242311475056741e+01 1.28608e-12 1.19009e-10 ----------------------------------------------------------------------------------------------------- 4 Ge 1 1.690338596867325e+00 1.690338596873340e+00 6.01519e-12 5.85021e-12 2 -3.071517243024939e+01 -3.071517243024027e+01 9.11271e-12 6.54694e-11 3 -6.161806542774767e+01 -6.161806542773692e+01 1.07505e-11 6.30109e-11 ----------------------------------------------------------------------------------------------------- 5 Ge 1 -2.150827465806920e+00 -2.150827465818585e+00 1.16649e-11 8.40470e-11 2 -3.862512764738033e+01 -3.862512764738108e+01 7.53175e-13 1.38485e-11 3 -4.199521265446869e+01 -4.199521265448594e+01 1.72520e-11 1.62409e-10 ----------------------------------------------------------------------------------------------------- 6 Ge 1 6.190125480714661e+01 6.190125480713123e+01 1.53833e-11 4.27455e-10 2 3.183567581826086e+01 3.183567581826207e+01 1.21503e-12 2.32600e-10 3 -1.584180105563499e+01 -1.584180105563786e+01 2.87237e-12 7.87956e-11 ----------------------------------------------------------------------------------------------------- 7 Ge 1 8.058253196460009e+01 8.058253196472315e+01 1.23052e-10 1.15534e-10 2 -5.490757594890039e+01 -5.490757594890959e+01 9.19442e-12 1.52873e-10 3 -1.213620343372776e+02 -1.213620343372795e+02 1.84741e-12 4.95689e-10 ----------------------------------------------------------------------------------------------------- 8 Ge 1 6.187635583345777e+01 6.187635583344008e+01 1.76854e-11 3.68864e-10 2 -4.785884669960838e+01 -4.785884669960127e+01 7.11253e-12 1.48312e-10 3 1.480349962373805e+02 1.480349962375175e+02 1.36993e-10 3.20028e-10 ----------------------------------------------------------------------------------------------------- 9 Ge 1 -9.367483168411219e+00 -9.367483168420842e+00 9.62252e-12 2.33307e-11 2 1.418823451869195e+00 1.418823451877975e+00 8.77987e-12 3.01341e-11 3 8.830522057302468e-01 8.830522057227568e-01 7.49001e-12 2.96470e-11 ----------------------------------------------------------------------------------------------------- 10 Ge 1 2.982152390069604e+01 2.982152390070661e+01 1.05658e-11 6.33129e-11 2 1.356504093081839e+01 1.356504093081683e+01 1.56319e-12 7.27312e-11 3 -3.331531814130534e+01 -3.331531814131629e+01 1.09495e-11 7.28093e-11 ----------------------------------------------------------------------------------------------------- 11 Ge 1 -1.476796519310481e+01 -1.476796519311266e+01 7.85505e-12 9.80371e-11 2 -1.281373764039839e+01 -1.281373764041068e+01 1.22906e-11 8.18243e-11 3 -1.362276610011995e+01 -1.362276610012261e+01 2.65743e-12 2.01904e-10 ----------------------------------------------------------------------------------------------------- 12 Ge 1 -2.382502538876910e+01 -2.382502538880319e+01 3.40954e-11 1.10582e-10 2 8.359525374555287e-01 8.359525374579879e-01 2.45926e-12 2.51272e-11 3 3.022516846125285e+01 3.022516846124179e+01 1.10525e-11 2.75229e-11 ----------------------------------------------------------------------------------------------------- 13 Ge 1 1.939236476737295e+01 1.939236476736803e+01 4.92761e-12 3.31788e-11 2 6.449020348656063e+01 6.449020348655942e+01 1.20792e-12 8.65256e-10 * 3 -5.348914638261304e+01 -5.348914638266776e+01 5.47260e-11 4.25757e-11 ----------------------------------------------------------------------------------------------------- 14 Ge 1 2.484143797243500e+01 2.484143797243910e+01 4.10338e-12 7.08731e-11 2 2.573876868603209e+01 2.573876868605834e+01 2.62474e-11 3.23546e-11 3 -5.839134839982622e+01 -5.839134839979775e+01 2.84714e-11 4.50129e-10 ----------------------------------------------------------------------------------------------------- 15 Ge 1 1.452299714990212e+01 1.452299714991557e+01 1.34452e-11 5.57758e-11 2 -2.982822454575567e+01 -2.982822454574459e+01 1.10774e-11 2.56577e-11 3 1.853151237290532e+01 1.853151237290372e+01 1.59872e-12 7.39000e-11 ----------------------------------------------------------------------------------------------------- 16 Ge 1 -1.351215958840936e+02 -1.351215958840703e+02 2.32774e-11 1.07528e-09 * 2 3.005227107910236e+01 3.005227107909261e+01 9.74865e-12 9.93978e-11 3 -5.125691661402681e+01 -5.125691661403489e+01 8.07887e-12 7.64615e-11 ----------------------------------------------------------------------------------------------------- 17 Ge 1 2.322935049893287e+00 2.322935049885957e+00 7.33058e-12 4.75104e-11 2 -6.650927855557012e+00 -6.650927855569080e+00 1.20677e-11 4.14659e-10 3 1.044862496183209e+01 1.044862496183706e+01 4.96847e-12 2.10285e-11 ----------------------------------------------------------------------------------------------------- 18 Ge 1 9.610447869911070e+01 9.610447869915110e+01 4.04015e-11 1.12223e-10 2 -3.718316738139614e+01 -3.718316738141907e+01 2.29292e-11 5.59055e-11 3 -4.553100691738396e+01 -4.553100691737620e+01 7.75202e-12 1.02652e-10 ----------------------------------------------------------------------------------------------------- 19 Ge 1 -1.239276729993869e+01 -1.239276729993714e+01 1.54721e-12 6.59384e-10 * 2 -5.776971408887061e+01 -5.776971408886849e+01 2.11742e-12 9.58522e-11 3 2.951487808118573e+01 2.951487808119271e+01 6.97753e-12 2.07280e-10 ----------------------------------------------------------------------------------------------------- 20 Ge 1 -3.614325428327834e+00 -3.614325428329345e+00 1.51079e-12 6.79381e-11 2 -1.504841300710011e+01 -1.504841300709179e+01 8.32578e-12 1.28530e-10 3 2.872366520553195e+01 2.872366520552069e+01 1.12550e-11 1.16156e-10 ----------------------------------------------------------------------------------------------------- 21 Ge 1 -1.462001171771477e+02 -1.462001171771674e+02 1.96110e-11 3.86422e-10 2 -3.112992980831254e+01 -3.112992980831855e+01 6.01830e-12 1.06308e-10 3 5.953262329444483e+01 5.953262329445204e+01 7.21201e-12 1.36147e-10 ----------------------------------------------------------------------------------------------------- 22 Ge 1 3.343936900652192e+01 3.343936900651356e+01 8.36309e-12 4.31442e-11 2 1.124276370088832e+02 1.124276370088485e+02 3.46603e-11 1.93826e-09 * 3 1.199283821119260e+01 1.199283821118117e+01 1.14326e-11 3.85025e-11 ----------------------------------------------------------------------------------------------------- 23 Ge 1 2.376147393105494e+01 2.376147393106831e+01 1.33689e-11 1.53328e-10 2 -2.349863562829852e+01 -2.349863562829744e+01 1.08358e-12 9.55893e-11 3 3.143942159370435e+01 3.143942159370557e+01 1.22569e-12 4.66223e-11 ----------------------------------------------------------------------------------------------------- 24 Ge 1 -2.009512448019590e+01 -2.009512448019643e+01 5.32907e-13 6.05056e-10 2 -4.689789794370384e+00 -4.689789794370967e+00 5.82645e-13 6.41265e-12 3 6.284992420787990e+00 6.284992420789484e+00 1.49392e-12 2.84146e-11 ----------------------------------------------------------------------------------------------------- 25 Ge 1 -9.265290820534130e+01 -9.265290820535814e+01 1.68399e-11 6.31744e-10 2 1.294491564891464e+02 1.294491564891399e+02 6.53699e-12 2.07478e-10 3 1.509738019806735e+01 1.509738019807281e+01 5.45874e-12 2.20739e-10 ----------------------------------------------------------------------------------------------------- 26 Ge 1 7.177155812168145e+01 7.177155812169681e+01 1.53619e-11 1.06965e-10 2 2.824052959590740e+01 2.824052959592384e+01 1.64384e-11 6.47233e-11 3 -6.638305344646756e+01 -6.638305344646584e+01 1.71951e-12 9.39721e-10 * ----------------------------------------------------------------------------------------------------- 27 Ge 1 -6.197718927077375e+00 -6.197718927092057e+00 1.46816e-11 9.92184e-12 2 -2.171433747323116e+01 -2.171433747321970e+01 1.14539e-11 1.41803e-10 3 2.539127163954901e+01 2.539127163956862e+01 1.96110e-11 4.89102e-11 ----------------------------------------------------------------------------------------------------- 28 Ge 1 -6.774176148071236e+01 -6.774176148073224e+01 1.98810e-11 1.87910e-10 2 -6.071480780300804e+00 -6.071480780289203e+00 1.16005e-11 3.92815e-11 3 5.210837491432419e+01 5.210837491429397e+01 3.02265e-11 7.10330e-11 ----------------------------------------------------------------------------------------------------- 29 Ge 1 -4.397863115395436e+00 -4.397863115394118e+00 1.31806e-12 4.62457e-11 2 -2.703575809801836e+01 -2.703575809802551e+01 7.14806e-12 1.05537e-10 3 1.491204725328619e+01 1.491204725328054e+01 5.65059e-12 1.01734e-10 ----------------------------------------------------------------------------------------------------- 30 Ge 1 9.441715120108682e+01 9.441715120112525e+01 3.84262e-11 5.42343e-10 2 -2.538366613534245e-01 -2.538366613376602e-01 1.57643e-11 3.21451e-11 3 7.800296853583103e+01 7.800296853586116e+01 3.01270e-11 4.51337e-10 ----------------------------------------------------------------------------------------------------- 31 Ge 1 4.362841195777519e+01 4.362841195777654e+01 1.35003e-12 2.43588e-10 2 3.394984075381026e+01 3.394984075381584e+01 5.58487e-12 4.26475e-10 3 2.204105756152128e+01 2.204105756154244e+01 2.11600e-11 1.01597e-10 ----------------------------------------------------------------------------------------------------- 32 Ge 1 8.168228432732427e+00 8.168228432720117e+00 1.23102e-11 9.30509e-11 2 5.173678883173605e+00 5.173678883174534e+00 9.29035e-13 1.31006e-11 3 -7.677735367670774e+00 -7.677735367668042e+00 2.73204e-12 6.90115e-12 ----------------------------------------------------------------------------------------------------- * 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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 6.21042e-11 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 = 0.8526620864868164 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.893824909841172e+02 -1.893824909828198e+02 1.29742e-09 4.25658e-09 2 -4.634584864110483e+02 -4.634584864125242e+02 1.47588e-09 1.33633e-07 3 -9.419379848901236e+02 -9.419379848919798e+02 1.85616e-09 5.89732e-08 ----------------------------------------------------------------------------------------------------- 2 H 1 5.466659978790111e+05 5.466659978792525e+05 2.41445e-07 1.19233e-06 2 2.958841476735077e+05 2.958841476734277e+05 8.00355e-08 2.69228e-06 * 3 9.718456647961990e+04 9.718456647960402e+04 1.58761e-08 4.04747e-07 ----------------------------------------------------------------------------------------------------- 3 H 1 -2.944784805959656e+05 -2.944784805962662e+05 3.00584e-07 3.42919e-06 * 2 -8.185804105868980e+05 -8.185804105872042e+05 3.06172e-07 1.47086e-05 * 3 -3.095791291122001e+05 -3.095791291122440e+05 4.39468e-08 2.02621e-06 ----------------------------------------------------------------------------------------------------- 4 H 1 -8.485964978834232e+03 -8.485964978834269e+03 3.63798e-11 1.95632e-08 2 -2.409253564977355e+03 -2.409253564977019e+03 3.36058e-10 1.09916e-07 3 -3.827054649602278e+03 -3.827054649611514e+03 9.23592e-09 7.86276e-08 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.618730467904310e+05 -1.618730467904593e+05 2.83471e-08 1.05461e-06 2 -2.935068810259231e+05 -2.935068810260406e+05 1.17521e-07 9.78180e-07 3 -8.355933393441974e+04 -8.355933393440970e+04 1.00408e-08 1.56419e-07 ----------------------------------------------------------------------------------------------------- 6 H 1 7.476871491825093e+03 7.476871491826377e+03 1.28421e-09 2.70466e-08 2 -1.216713922053982e+04 -1.216713922053666e+04 3.16322e-09 3.75730e-08 3 -7.400419811777642e+03 -7.400419811785436e+03 7.79346e-09 2.47192e-07 ----------------------------------------------------------------------------------------------------- 7 H 1 -3.459055525803146e+01 -3.459055525551762e+01 2.51384e-09 8.77151e-09 2 1.526992786753296e+01 1.526992786142018e+01 6.11278e-09 5.04140e-08 3 -8.592045393453267e+01 -8.592045392705090e+01 7.48177e-09 5.34649e-08 ----------------------------------------------------------------------------------------------------- 8 H 1 1.618313107763598e+05 1.618313107763649e+05 5.15138e-09 6.40372e-07 2 2.935811162565334e+05 2.935811162562727e+05 2.60770e-07 5.84219e-06 * 3 8.359725760788561e+04 8.359725760789105e+04 5.44242e-09 4.94445e-07 ----------------------------------------------------------------------------------------------------- 9 H 1 2.802868350231108e+05 2.802868350231558e+05 4.49945e-08 9.37784e-07 2 -4.342034582227833e+05 -4.342034582228327e+05 4.93601e-08 1.01008e-06 3 -5.709480697858729e+05 -5.709480697856010e+05 2.71946e-07 3.75835e-06 * ----------------------------------------------------------------------------------------------------- 10 H 1 1.589032447449179e+05 1.589032447448301e+05 8.78354e-08 1.19157e-06 2 2.177504708088280e+05 2.177504708087641e+05 6.39702e-08 1.15196e-06 3 6.141600428978950e+04 6.141600428977286e+04 1.66401e-08 2.82977e-07 ----------------------------------------------------------------------------------------------------- 11 H 1 5.240343288819904e+05 5.240343288821470e+05 1.56579e-07 3.71848e-05 * 2 -3.718650812020042e+05 -3.718650812019709e+05 3.33530e-08 9.80741e-07 3 2.594383563550906e+05 2.594383563550985e+05 7.91624e-09 1.82103e-06 ----------------------------------------------------------------------------------------------------- 12 H 1 -9.653910535410381e+05 -9.653910535402088e+05 8.29226e-07 6.18992e-06 * 2 5.983192901689460e+05 5.983192901690429e+05 9.68575e-08 1.05181e-06 3 2.463345844717085e+05 2.463345844717389e+05 3.03844e-08 1.00507e-05 * ----------------------------------------------------------------------------------------------------- 13 H 1 -7.552732659153556e+03 -7.552732659160153e+03 6.59747e-09 1.02592e-07 2 1.071718277456978e+04 1.071718277456412e+04 5.66070e-09 6.46764e-07 3 -1.735371150588136e+03 -1.735371150589571e+03 1.43427e-09 2.25881e-07 ----------------------------------------------------------------------------------------------------- 14 H 1 8.205359392671197e+02 8.205359392765175e+02 9.39781e-09 3.96889e-08 2 4.285676373493877e+02 4.285676373590323e+02 9.64457e-09 1.56780e-07 3 -4.910527398565338e+02 -4.910527398615469e+02 5.01308e-09 9.92064e-08 ----------------------------------------------------------------------------------------------------- 15 H 1 1.545169387820823e+03 1.545169387818971e+03 1.85241e-09 8.16653e-08 2 -2.101583075183379e+03 -2.101583075181283e+03 2.09593e-09 3.37682e-07 3 5.913776473928283e+03 5.913776473950332e+03 2.20489e-08 4.16612e-08 ----------------------------------------------------------------------------------------------------- 16 H 1 -3.225255122964753e+04 -3.225255122961912e+04 2.84126e-08 3.47489e-07 2 -7.488695742490168e+03 -7.488695742490051e+03 1.16415e-10 9.89094e-08 3 -2.873917455821359e+04 -2.873917455822180e+04 8.20364e-09 2.70855e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.018988426778031e+03 -2.018988426784878e+03 6.84668e-09 2.13163e-07 2 -1.777390682586635e+02 -1.777390682552218e+02 3.44167e-09 2.48170e-08 3 -1.847693003400071e+02 -1.847693003537649e+02 1.37578e-08 9.56871e-09 ----------------------------------------------------------------------------------------------------- 18 H 1 -2.331087301425891e+05 -2.331087301426378e+05 4.86907e-08 5.55330e-07 2 5.042983322636731e+05 5.042983322636384e+05 3.46918e-08 1.92394e-06 3 2.004692586615054e+05 2.004692586615448e+05 3.94066e-08 1.10234e-06 ----------------------------------------------------------------------------------------------------- 19 H 1 -8.246063239037460e+01 -8.246063237700466e+01 1.33699e-08 1.98006e-07 2 1.796537991530178e+01 1.796537992399754e+01 8.69576e-09 2.51523e-08 3 2.321636440369277e+01 2.321636441405540e+01 1.03626e-08 1.25252e-07 ----------------------------------------------------------------------------------------------------- 20 H 1 7.292355454491970e+01 7.292355454509931e+01 1.79611e-10 3.24134e-08 2 -2.180958689937737e+02 -2.180958689790284e+02 1.47453e-08 1.39096e-07 3 3.504019260720448e+02 3.504019260959143e+02 2.38695e-08 2.32741e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 1.776033572028595e+03 1.776033572022901e+03 5.69389e-09 7.14040e-08 2 -1.645445693281033e+02 -1.645445693341059e+02 6.00261e-09 3.75907e-07 3 6.261238746057076e+02 6.261238745897100e+02 1.59976e-08 6.71630e-06 * ----------------------------------------------------------------------------------------------------- 22 H 1 -2.641674708195676e+01 -2.641674707460656e+01 7.35020e-09 9.35359e-08 2 -1.138695092105880e+00 -1.138695066281948e+00 2.58239e-08 5.11394e-08 3 6.546554122529886e+01 6.546554121672037e+01 8.57850e-09 8.78315e-08 ----------------------------------------------------------------------------------------------------- 23 H 1 4.519454547181990e+03 4.519454547197071e+03 1.50812e-08 9.43037e-08 2 -5.250735870074561e+03 -5.250735870077448e+03 2.88674e-09 8.41592e-08 3 9.113149204704155e+02 9.113149204738824e+02 3.46688e-09 5.82595e-08 ----------------------------------------------------------------------------------------------------- 24 H 1 -4.454382727049115e+03 -4.454382727026355e+03 2.27592e-08 1.46320e-08 2 5.223745223515804e+03 5.223745223515315e+03 4.89308e-10 9.42482e-08 3 -9.423106327298407e+02 -9.423106327222218e+02 7.61884e-09 4.14651e-08 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.079476755579272e+04 -1.079476755578334e+04 9.37325e-09 1.59256e-07 2 1.096069883749701e+04 1.096069883752816e+04 3.11557e-08 1.76862e-07 3 1.798750416822283e+04 1.798750416822212e+04 7.13044e-10 2.40030e-07 ----------------------------------------------------------------------------------------------------- 26 H 1 1.387297907248928e+02 1.387297906909651e+02 3.39277e-08 2.09855e-08 2 2.554091386244328e+02 2.554091386308869e+02 6.45412e-09 1.97245e-08 3 -1.965677058003726e+02 -1.965677057998149e+02 5.57691e-10 9.45786e-09 ----------------------------------------------------------------------------------------------------- 27 H 1 -7.929689883732931e+01 -7.929689884317381e+01 5.84450e-09 4.97556e-08 2 -1.930860587760646e+02 -1.930860587772754e+02 1.21082e-09 6.97807e-09 3 1.086907423543233e+02 1.086907423554518e+02 1.12851e-09 9.61407e-08 ----------------------------------------------------------------------------------------------------- 28 H 1 -3.738910318594496e+02 -3.738910318607674e+02 1.31786e-09 5.01508e-07 2 -4.459818690812910e+01 -4.459818690990451e+01 1.77541e-09 6.45634e-08 3 4.043547622457743e+01 4.043547622282626e+01 1.75117e-09 8.67388e-08 ----------------------------------------------------------------------------------------------------- 29 H 1 7.995924688188697e+02 7.995924688133025e+02 5.56724e-09 3.61214e-07 2 6.842720453207299e+02 6.842720453214031e+02 6.73140e-10 3.70646e-08 3 1.969958743894004e+03 1.969958743880750e+03 1.32536e-08 8.22270e-08 ----------------------------------------------------------------------------------------------------- 30 H 1 3.196835379219256e+04 3.196835379218109e+04 1.14669e-08 2.00158e-07 2 1.093416681734523e+04 1.093416681731874e+04 2.64972e-08 3.87154e-08 3 3.191215426313594e+04 3.191215426311087e+04 2.50766e-08 4.81334e-07 ----------------------------------------------------------------------------------------------------- 31 H 1 1.252536385194282e+02 1.252536385256559e+02 6.22768e-09 5.66159e-08 2 -3.622585903994234e+02 -3.622585904046738e+02 5.25034e-09 6.49651e-08 3 3.492406516119305e+02 3.492406516339953e+02 2.20648e-08 2.37060e-08 ----------------------------------------------------------------------------------------------------- 32 H 1 2.321015153762797e+02 2.321015153671246e+02 9.15506e-09 3.21674e-08 2 1.275230815478086e+02 1.275230815502939e+02 2.48532e-09 1.06553e-07 3 -6.719919152290731e+01 -6.719919152757664e+01 4.66933e-09 2.34935e-08 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 2.26785e-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 = He | a0 = 0.770146369934082 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 -9.242175786105696e+02 -9.242176133769543e+02 3.47664e-05 4.09537e-05 2 -3.779680219530285e+03 -3.779680228635660e+03 9.10537e-06 1.69141e-04 3 -4.035486163107209e+03 -4.035486195838733e+03 3.27315e-05 3.37395e-04 ----------------------------------------------------------------------------------------------------- 2 He 1 -7.518756615346803e+07 -7.518756615345922e+07 8.80659e-06 3.69132e-04 2 -4.341535800638916e+07 -4.341535800638893e+07 2.23517e-07 1.83225e-03 3 -4.948140062691304e+07 -4.948140062692843e+07 1.53854e-05 1.14872e-03 ----------------------------------------------------------------------------------------------------- 3 He 1 -8.670853682860936e+07 -8.670853682851598e+07 9.33856e-05 3.54677e-04 2 4.404619802579474e+07 4.404619802583245e+07 3.77074e-05 2.42464e-04 3 -3.674043961174222e+07 -3.674043961174942e+07 7.19726e-06 6.52293e-03 * ----------------------------------------------------------------------------------------------------- 4 He 1 -9.259631201686503e+03 -9.259631144148043e+03 5.75385e-05 1.27868e-04 2 1.483793640905375e+03 1.483793628993396e+03 1.19120e-05 2.55601e-04 3 -2.570400703194740e+03 -2.570400684674886e+03 1.85199e-05 7.28227e-05 ----------------------------------------------------------------------------------------------------- 5 He 1 -2.414814639581817e+05 -2.414814639679324e+05 9.75066e-06 3.61727e-04 2 2.627480952435199e+06 2.627480952437407e+06 2.20770e-06 2.76695e-04 3 -3.309503499251966e+06 -3.309503499149317e+06 1.02649e-04 2.63038e-04 ----------------------------------------------------------------------------------------------------- 6 He 1 2.418342066719971e+05 2.418342066926862e+05 2.06891e-05 4.50482e-04 2 -2.627765800753088e+06 -2.627765800719395e+06 3.36925e-05 5.72817e-04 3 3.308954307787272e+06 3.308954307806988e+06 1.97161e-05 3.53107e-04 ----------------------------------------------------------------------------------------------------- 7 He 1 -1.302946580373056e+05 -1.302946580644016e+05 2.70960e-05 3.35906e-04 2 7.448234368376754e+04 7.448234366667301e+04 1.70945e-05 4.01098e-05 3 -2.781571357652048e+05 -2.781571358321974e+05 6.69925e-05 9.35533e-04 ----------------------------------------------------------------------------------------------------- 8 He 1 3.842869896976230e+07 3.842869896973004e+07 3.22536e-05 1.88491e-03 2 -3.146106930777971e+07 -3.146106930775880e+07 2.09175e-05 4.26266e-04 3 -4.046580271133198e+06 -4.046580271098522e+06 3.46764e-05 8.79616e-04 ----------------------------------------------------------------------------------------------------- 9 He 1 7.526327138865179e+07 7.526327138855283e+07 9.89586e-05 5.64277e-04 2 4.322662208472147e+07 4.322662208478838e+07 6.69137e-05 2.87801e-04 3 4.953239058495128e+07 4.953239058519754e+07 2.46257e-04 6.53431e-04 ----------------------------------------------------------------------------------------------------- 10 He 1 8.592084340961941e+06 8.592084340992665e+06 3.07243e-05 1.20305e-02 * 2 -1.206446852928498e+07 -1.206446852938399e+07 9.90182e-05 3.09115e-04 3 2.618634746522483e+07 2.618634746535713e+07 1.32296e-04 8.97754e-04 ----------------------------------------------------------------------------------------------------- 11 He 1 1.976277927246410e+08 1.976277927241809e+08 4.60148e-04 1.04749e-03 2 -1.414502436024077e+08 -1.414502436023537e+08 5.40018e-05 1.13285e-03 3 2.403190277459903e+07 2.403190277478410e+07 1.85061e-04 1.09297e-02 * ----------------------------------------------------------------------------------------------------- 12 He 1 -8.667320166863235e+06 -8.667320166708888e+06 1.54346e-04 2.93234e-04 2 1.225703146658612e+07 1.225703146657547e+07 1.06506e-05 5.06677e-05 3 -2.623316813741943e+07 -2.623316813740403e+07 1.54041e-05 3.62924e-02 * ----------------------------------------------------------------------------------------------------- 13 He 1 -1.976193829300575e+08 -1.976193829301862e+08 1.28657e-04 9.10938e-04 2 1.414222885392753e+08 1.414222885391046e+08 1.70708e-04 5.20098e-02 * 3 -2.408659043838350e+07 -2.408659043857310e+07 1.89599e-04 9.12338e-04 ----------------------------------------------------------------------------------------------------- 14 He 1 -8.228009692166965e+03 -8.228009708087593e+03 1.59206e-05 1.00520e-04 2 2.843240552334434e+04 2.843240550884106e+04 1.45033e-05 1.95984e-04 3 5.476574417959616e+04 5.476574417034961e+04 9.24656e-06 1.92182e-04 ----------------------------------------------------------------------------------------------------- 15 He 1 -2.202386729396261e+03 -2.202386763841356e+03 3.44451e-05 2.75225e-04 2 2.409582807576339e+04 2.409582805415384e+04 2.16096e-05 4.30567e-04 3 -3.384208071341748e+04 -3.384208069920183e+04 1.42156e-05 6.79040e-05 ----------------------------------------------------------------------------------------------------- 16 He 1 -9.871569924105585e+07 -9.871569924126753e+07 2.11686e-04 9.01237e-04 2 6.186968795804914e+06 6.186968795888813e+06 8.38991e-05 9.01816e-04 3 1.046642472913060e+08 1.046642472913225e+08 1.64956e-05 2.61247e-04 ----------------------------------------------------------------------------------------------------- 17 He 1 -1.278281856952851e+09 -1.278281856953661e+09 8.10385e-04 8.86011e-03 * 2 6.279624780870273e+09 6.279624780868069e+09 2.20394e-03 2.18727e+02 * 3 2.525772983876095e+09 2.525772983875139e+09 9.56535e-04 1.91698e-02 * ----------------------------------------------------------------------------------------------------- 18 He 1 8.671786448971595e+07 8.671786448968126e+07 3.46899e-05 1.38079e-03 2 -4.404786351864523e+07 -4.404786351869848e+07 5.32493e-05 5.21930e-03 * 3 3.674236341651864e+07 3.674236341648377e+07 3.48687e-05 5.95361e-04 ----------------------------------------------------------------------------------------------------- 19 He 1 5.693699462262258e+01 5.693699437068182e+01 2.51941e-07 2.50169e-05 2 -2.256189128529198e+01 -2.256189321488145e+01 1.92959e-06 4.17216e-05 3 5.064179421094317e+01 5.064180661136005e+01 1.24004e-05 1.03895e-04 ----------------------------------------------------------------------------------------------------- 20 He 1 1.278281654770666e+09 1.278281654768417e+09 2.24876e-03 5.39064e-03 * 2 -6.279624768329396e+09 -6.279624768333652e+09 4.25529e-03 2.01839e+02 * 3 -2.525772178998866e+09 -2.525772178998570e+09 2.95639e-04 1.06602e-02 * ----------------------------------------------------------------------------------------------------- 21 He 1 -1.335738211472678e+05 -1.335738211468378e+05 4.30009e-07 8.52940e-05 2 -2.888284429528995e+05 -2.888284429613794e+05 8.47987e-06 1.33058e-03 3 -3.284187377621464e+04 -3.284187373465416e+04 4.15605e-05 5.96540e-05 ----------------------------------------------------------------------------------------------------- 22 He 1 9.912957431364034e+07 9.912957431357978e+07 6.05583e-05 1.19209e-03 2 -5.697900188734626e+06 -5.697900188536301e+06 1.98325e-04 4.87016e-04 3 -1.043021853486444e+08 -1.043021853483673e+08 2.77147e-04 1.23779e-02 * ----------------------------------------------------------------------------------------------------- 23 He 1 2.638430019733069e+05 2.638430019897046e+05 1.63977e-05 4.72164e-05 2 2.141220735297865e+05 2.141220734769088e+05 5.28776e-05 3.10051e-04 3 3.109965392397017e+05 3.109965392566671e+05 1.69654e-05 6.80025e-04 ----------------------------------------------------------------------------------------------------- 24 He 1 2.462060499380809e+04 2.462060497197970e+04 2.18284e-05 5.50425e-04 2 -4.142212896546692e+04 -4.142212898597310e+04 2.05062e-05 7.67902e-05 3 2.089403323508685e+04 2.089403327402102e+04 3.89342e-05 1.90088e-04 ----------------------------------------------------------------------------------------------------- 25 He 1 -7.160569215786643e+03 -7.160569228076150e+03 1.22895e-05 3.08492e-04 2 1.054738999130807e+04 1.054738993441118e+04 5.68969e-05 2.31815e-04 3 -1.214960562203158e+04 -1.214960560249687e+04 1.95347e-05 1.26501e-04 ----------------------------------------------------------------------------------------------------- 26 He 1 -2.552154498812368e+04 -2.552154499277521e+04 4.65153e-06 1.60656e-04 2 3.440212386349020e+03 3.440212371749362e+03 1.45997e-05 3.40224e-05 3 -2.092857464570739e+04 -2.092857464537384e+04 3.33552e-07 6.16217e-05 ----------------------------------------------------------------------------------------------------- 27 He 1 -3.838114751617196e+07 -3.838114751614429e+07 2.76715e-05 6.85304e-04 2 3.154165295276628e+07 3.154165295272259e+07 4.36977e-05 8.62878e-04 3 3.951439867000137e+06 3.951439867006406e+06 6.26827e-06 6.59216e-04 ----------------------------------------------------------------------------------------------------- 28 He 1 6.439585929237453e+03 6.439585951002323e+03 2.17649e-05 6.27381e-05 2 -1.056999134098570e+04 -1.056999133426305e+04 6.72265e-06 2.17309e-04 3 1.262049888819253e+04 1.262049894565031e+04 5.74578e-05 1.02581e-04 ----------------------------------------------------------------------------------------------------- 29 He 1 -9.707957989743292e+10 -9.707957989741708e+10 1.58386e-02 1.04921e+03 * 2 -1.720568788065582e+10 -1.720568788068427e+10 2.84538e-02 2.04467e+02 * 3 1.245586177833905e+11 1.245586177833819e+11 8.60596e-03 5.42664e-01 * ----------------------------------------------------------------------------------------------------- 30 He 1 9.707913625335443e+10 9.707913625335524e+10 8.08716e-04 1.89346e-01 * 2 1.720496823933767e+10 1.720496823936072e+10 2.30446e-02 2.05807e+02 * 3 -1.245589143907507e+11 -1.245589143907645e+11 1.38245e-02 2.55573e+03 * ----------------------------------------------------------------------------------------------------- 31 He 1 9.108514898146648e+03 9.108514951682660e+03 5.35360e-05 2.56109e-04 2 2.480953045192722e+05 2.480953046226981e+05 1.03426e-04 5.07407e-04 3 -5.489792251131312e+04 -5.489792255182304e+04 4.05099e-05 7.63122e-04 ----------------------------------------------------------------------------------------------------- 32 He 1 -2.304367937480722e+04 -2.304367938031812e+04 5.51090e-06 9.26725e-04 2 -8.402163210071569e+04 -8.402163212221130e+04 2.14956e-05 5.22822e-04 3 1.181203315936192e+05 1.181203315188527e+05 7.47665e-05 4.57861e-04 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 2.44865e-07 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 = Hf | a0 = 4.813423156738281 | (Configuration in file "config-Hf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 3.447262120422127e-01 3.447262120378858e-01 4.32693e-12 9.34164e-12 2 -5.501545901553852e+00 -5.501545901549552e+00 4.29967e-12 5.74394e-11 3 -4.670422297958443e+00 -4.670422297961001e+00 2.55795e-12 1.39000e-12 ----------------------------------------------------------------------------------------------------- 2 Hf 1 -6.065242245368372e+01 -6.065242245363012e+01 5.36033e-11 3.42979e-11 2 6.150660972548737e+01 6.150660972554309e+01 5.57279e-11 1.21735e-09 * 3 -7.949487788914186e+00 -7.949487788914968e+00 7.82485e-13 4.05631e-12 ----------------------------------------------------------------------------------------------------- 3 Hf 1 3.346044769920831e+01 3.346044769920164e+01 6.67200e-12 1.88635e-10 2 -2.163959178451595e+01 -2.163959178452237e+01 6.41265e-12 2.52491e-11 3 -3.296291010389186e+01 -3.296291010389907e+01 7.20490e-12 6.00338e-11 ----------------------------------------------------------------------------------------------------- 4 Hf 1 -3.048860702648664e+01 -3.048860702648309e+01 3.54206e-12 2.57252e-11 2 5.242010423053833e+01 5.242010423052375e+01 1.45803e-11 4.53682e-11 3 -4.757598481831563e+01 -4.757598481831543e+01 2.06057e-13 3.66093e-10 ----------------------------------------------------------------------------------------------------- 5 Hf 1 5.883978262257726e+01 5.883978262258107e+01 3.80851e-12 2.18996e-10 2 -6.455848354338507e+01 -6.455848354336044e+01 2.46274e-11 5.98561e-11 3 5.262721868333026e+00 5.262721868332951e+00 7.46070e-14 3.20615e-11 ----------------------------------------------------------------------------------------------------- 6 Hf 1 -2.732717597660308e-01 -2.732717597661212e-01 9.03722e-14 4.03383e-12 2 4.610662550853195e+00 4.610662550851488e+00 1.70708e-12 2.88924e-11 3 2.147183218757174e+00 2.147183218758890e+00 1.71552e-12 2.56151e-11 ----------------------------------------------------------------------------------------------------- 7 Hf 1 3.054811265268955e+01 3.054811265268699e+01 2.55795e-12 1.12696e-10 2 -1.434180681901002e+01 -1.434180681900913e+01 8.86402e-13 1.98405e-10 3 -4.016358642117056e+01 -4.016358642119940e+01 2.88409e-11 8.43478e-10 * ----------------------------------------------------------------------------------------------------- 8 Hf 1 1.686568554987132e+01 1.686568554988036e+01 9.04876e-12 5.22427e-11 2 -3.662867772765597e+01 -3.662867772758673e+01 6.92353e-11 8.25793e-11 3 -3.153224627222501e+01 -3.153224627219118e+01 3.38218e-11 1.49605e-11 ----------------------------------------------------------------------------------------------------- 9 Hf 1 -2.535418428009631e+00 -2.535418428008127e+00 1.50457e-12 2.25331e-11 2 -2.082120630414989e+01 -2.082120630417885e+01 2.89617e-11 1.00293e-10 3 -7.824269014760582e+00 -7.824269014761784e+00 1.20171e-12 3.72475e-11 ----------------------------------------------------------------------------------------------------- 10 Hf 1 3.667888297095149e+01 3.667888297095926e+01 7.76623e-12 6.32951e-11 2 2.694991916110367e+01 2.694991916110173e+01 1.94333e-12 6.26557e-11 3 -4.628344532156477e+01 -4.628344532156476e+01 7.10543e-15 1.56362e-10 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -8.745297762783628e+01 -8.745297762780996e+01 2.63185e-11 5.22689e-10 * 2 2.704109912048294e+01 2.704109912049039e+01 7.45004e-12 3.74275e-10 3 2.420937619995788e+01 2.420937619995261e+01 5.26867e-12 5.30029e-11 ----------------------------------------------------------------------------------------------------- 12 Hf 1 -5.042844219211578e+01 -5.042844219210792e+01 7.85860e-12 5.36460e-11 2 -3.375721755716211e-02 -3.375721755193193e-02 5.23018e-12 9.28873e-11 3 5.677461126838644e+01 5.677461126837139e+01 1.50493e-11 1.04400e-10 ----------------------------------------------------------------------------------------------------- 13 Hf 1 2.683170808672615e+01 2.683170808672099e+01 5.15143e-12 8.29559e-11 2 -3.962209663664198e+01 -3.962209663663783e+01 4.15668e-12 7.88631e-11 3 -8.619193485346975e+01 -8.619193485348534e+01 1.55893e-11 5.73166e-10 * ----------------------------------------------------------------------------------------------------- 14 Hf 1 2.367574133966744e+01 2.367574133966561e+01 1.82965e-12 3.28413e-11 2 3.675962959291320e+01 3.675962959293024e+01 1.70388e-11 6.90932e-11 3 -4.872085567039184e+01 -4.872085567038386e+01 7.98650e-12 4.02906e-10 * ----------------------------------------------------------------------------------------------------- 15 Hf 1 5.091550783058275e+01 5.091550783053317e+01 4.95817e-11 3.85363e-10 2 -6.502475935798716e+01 -6.502475935809345e+01 1.06283e-10 1.59034e-10 3 4.743759738890026e+01 4.743759738888739e+01 1.28679e-11 5.12657e-11 ----------------------------------------------------------------------------------------------------- 16 Hf 1 -3.798023164219109e+01 -3.798023164214440e+01 4.66969e-11 9.87441e-11 2 5.967048733930977e+01 5.967048733928365e+01 2.61196e-11 6.90434e-11 3 4.566251977742446e+01 4.566251977747349e+01 4.90346e-11 1.57101e-10 ----------------------------------------------------------------------------------------------------- 17 Hf 1 -6.242547186228510e+01 -6.242547186223771e+01 4.73861e-11 8.92015e-11 2 -5.410148849508372e+01 -5.410148849512848e+01 4.47571e-11 3.17669e-10 3 4.088727849224006e+01 4.088727849225075e+01 1.06937e-11 6.20943e-11 ----------------------------------------------------------------------------------------------------- 18 Hf 1 5.566094593854887e+01 5.566094593853311e+01 1.57598e-11 1.83739e-10 2 2.790648625217262e+01 2.790648625216278e+01 9.84102e-12 2.31626e-10 3 8.197704877199961e+00 8.197704877209359e+00 9.39870e-12 5.55431e-11 ----------------------------------------------------------------------------------------------------- 19 Hf 1 2.067480614101172e+01 2.067480614100200e+01 9.71312e-12 1.51584e-10 2 -1.120319487227668e+01 -1.120319487230804e+01 3.13634e-11 2.88564e-10 3 1.839195389327044e+01 1.839195389327574e+01 5.29710e-12 2.76899e-11 ----------------------------------------------------------------------------------------------------- 20 Hf 1 -3.619886817446206e+01 -3.619886817445830e+01 3.75877e-12 8.67857e-10 * 2 -3.538611612619524e+01 -3.538611612618910e+01 6.13909e-12 1.05061e-10 3 2.892330124310993e+01 2.892330124311371e+01 3.78009e-12 7.72964e-11 ----------------------------------------------------------------------------------------------------- 21 Hf 1 -5.635074836020811e+01 -5.635074836022787e+01 1.97602e-11 2.06086e-10 2 -2.789406991953375e+01 -2.789406991954217e+01 8.42348e-12 8.36309e-11 3 5.175064996021190e+01 5.175064996023104e+01 1.91349e-11 6.43965e-11 ----------------------------------------------------------------------------------------------------- 22 Hf 1 2.996184001429771e+01 2.996184001430438e+01 6.66844e-12 2.46398e-10 2 4.232237433230013e+01 4.232237433230701e+01 6.87805e-12 2.91038e-11 3 1.293585362795648e+01 1.293585362792504e+01 3.14362e-11 5.85132e-11 ----------------------------------------------------------------------------------------------------- 23 Hf 1 1.300432211261894e+00 1.300432211273514e+00 1.16194e-11 2.04878e-11 2 -3.840898452670733e+00 -3.840898452659982e+00 1.07514e-11 2.83280e-11 3 4.000067519432487e+00 4.000067519441176e+00 8.68905e-12 3.02469e-11 ----------------------------------------------------------------------------------------------------- 24 Hf 1 -1.362315025330891e+00 -1.362315025351321e+00 2.04305e-11 1.05570e-10 2 -1.186152276540585e+01 -1.186152276541056e+01 4.71267e-12 9.42340e-11 3 -5.437869141456313e+00 -5.437869141457709e+00 1.39622e-12 2.53157e-11 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -4.430832614119259e+00 -4.430832614133726e+00 1.44667e-11 3.68061e-11 2 2.151179143155805e+01 2.151179143157069e+01 1.26441e-11 4.18865e-11 3 -2.430335883659291e+01 -2.430335883659698e+01 4.07141e-12 2.67125e-10 ----------------------------------------------------------------------------------------------------- 26 Hf 1 -9.120437994747780e+00 -9.120437994748563e+00 7.83373e-13 6.55884e-11 2 7.206040572454133e+00 7.206040572425895e+00 2.82379e-11 4.06253e-11 3 4.156327360286137e+00 4.156327360286121e+00 1.59872e-14 4.11644e-11 ----------------------------------------------------------------------------------------------------- 27 Hf 1 7.465785804032363e+00 7.465785804044153e+00 1.17906e-11 2.26166e-11 2 2.072295118631531e+01 2.072295118630894e+01 6.37712e-12 2.52136e-11 3 -1.173466925566495e+00 -1.173466925561916e+00 4.57967e-12 2.52671e-11 ----------------------------------------------------------------------------------------------------- 28 Hf 1 2.463848579215358e+00 2.463848579219780e+00 4.42224e-12 5.57563e-11 2 6.237983777360020e-01 6.237983777248884e-01 1.11136e-11 6.64890e-11 3 -2.051039712102513e-01 -2.051039712038007e-01 6.45059e-12 8.63700e-11 ----------------------------------------------------------------------------------------------------- 29 Hf 1 3.163827582575661e+01 3.163827582576835e+01 1.17382e-11 5.54081e-11 2 1.133069133872070e+01 1.133069133872547e+01 4.76419e-12 2.52118e-11 3 3.743061589425702e+01 3.743061589427572e+01 1.87086e-11 6.29115e-11 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -1.207514229243726e+00 -1.207514229263422e+00 1.96960e-11 3.14249e-11 2 2.835621711942633e+00 2.835621711939923e+00 2.71028e-12 7.67488e-11 3 -2.265984517539023e+00 -2.265984517534072e+00 4.95115e-12 9.80829e-11 ----------------------------------------------------------------------------------------------------- 31 Hf 1 2.926262123597498e+01 2.926262123598672e+01 1.17417e-11 9.69678e-11 2 -2.596305184084706e+01 -2.596305184082215e+01 2.49116e-11 5.06510e-11 3 4.073683508171895e-01 4.073683508053104e-01 1.18791e-11 1.15747e-11 ----------------------------------------------------------------------------------------------------- 32 Hf 1 -1.568159132392986e+01 -1.568159132393991e+01 1.00417e-11 5.89182e-11 2 3.500400084058196e+01 3.500400084058800e+01 6.03961e-12 2.41123e-10 3 -1.314204985513229e+00 -1.314204985517726e+00 4.49707e-12 1.76437e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.54935e-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 = Hg | a0 = 3.6306867599487305 | (Configuration in file "config-Hg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 -2.630360291537008e-01 -2.630360291536988e-01 2.05391e-15 2.10698e-12 2 -4.619652684809790e-01 -4.619652684810086e-01 2.95319e-14 6.97220e-14 3 -2.644045532408305e-01 -2.644045532405220e-01 3.08420e-13 8.56371e-13 ----------------------------------------------------------------------------------------------------- 2 Hg 1 -7.617070889827914e-02 -7.617070889810483e-02 1.74305e-13 1.40708e-12 2 1.195107973810376e+00 1.195107973810373e+00 3.33067e-15 1.73439e-12 3 -7.504300551518314e-01 -7.504300551518394e-01 7.99361e-15 1.33005e-12 ----------------------------------------------------------------------------------------------------- 3 Hg 1 -1.800835930450958e+00 -1.800835930450664e+00 2.93321e-13 7.04081e-12 2 -9.172804091502472e-01 -9.172804091503493e-01 1.02029e-13 3.15081e-13 3 2.199434787421467e+00 2.199434787422221e+00 7.54063e-13 5.93570e-12 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -3.003844078316550e-01 -3.003844078315379e-01 1.17129e-13 1.04450e-12 2 -1.159989465996397e+00 -1.159989465996428e+00 3.06422e-14 2.63989e-12 3 1.695608127948665e+00 1.695608127947986e+00 6.78568e-13 8.07598e-12 ----------------------------------------------------------------------------------------------------- 5 Hg 1 2.093950153469167e+00 2.093950153468403e+00 7.63833e-13 7.45137e-12 2 -4.290952414565289e-01 -4.290952414559233e-01 6.05682e-13 1.03029e-12 3 -1.649138788786932e+00 -1.649138788786861e+00 7.01661e-14 3.62288e-12 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -1.070797773665830e-02 -1.070797773663066e-02 2.76393e-14 1.47150e-13 2 4.336946841894324e-02 4.336946841893015e-02 1.30868e-14 4.83523e-13 3 -1.596151447982190e-02 -1.596151447977530e-02 4.65981e-14 2.09242e-13 ----------------------------------------------------------------------------------------------------- 7 Hg 1 2.446460904132786e-01 2.446460904133867e-01 1.08052e-13 4.86389e-13 2 1.235263114713213e-02 1.235263114713535e-02 3.21444e-15 1.45123e-13 3 -1.360028748381599e-01 -1.360028748381976e-01 3.76921e-14 1.44146e-12 ----------------------------------------------------------------------------------------------------- 8 Hg 1 3.730756599517822e-01 3.730756599516897e-01 9.24816e-14 4.52360e-13 2 5.154292855565343e-01 5.154292855566878e-01 1.53433e-13 6.42153e-13 3 2.241524942663345e-01 2.241524942661909e-01 1.43635e-13 2.82191e-13 ----------------------------------------------------------------------------------------------------- 9 Hg 1 -3.589082668299380e-01 -3.589082668297194e-01 2.18547e-13 6.36824e-13 2 1.039736476922379e+00 1.039736476923192e+00 8.12683e-13 2.89746e-12 3 -1.766338698466424e+00 -1.766338698466235e+00 1.88294e-13 4.18487e-12 ----------------------------------------------------------------------------------------------------- 10 Hg 1 6.449527037144689e-01 6.449527037143794e-01 8.94840e-14 3.04834e-12 2 2.383545725040454e-01 2.383545725045368e-01 4.91412e-13 1.60924e-12 3 -5.652594265049817e-01 -5.652594265051933e-01 2.11609e-13 1.72606e-12 ----------------------------------------------------------------------------------------------------- 11 Hg 1 3.442847643585283e+00 3.442847643586371e+00 1.08802e-12 1.54694e-11 * 2 -6.406185412988673e-01 -6.406185412991293e-01 2.62013e-13 1.07481e-12 3 -2.786460181954577e+00 -2.786460181956274e+00 1.69686e-12 1.28297e-12 ----------------------------------------------------------------------------------------------------- 12 Hg 1 -9.756572445701474e-01 -9.756572445703378e-01 1.90403e-13 3.28915e-12 2 5.701265186074205e-01 5.701265186071541e-01 2.66343e-13 3.29869e-12 3 2.314102767523936e-01 2.314102767523237e-01 6.98885e-14 3.85075e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 -3.677672498680032e-01 -3.677672498682043e-01 2.01117e-13 9.86045e-13 2 -6.924285574577685e-02 -6.924285574563145e-02 1.45398e-13 4.75273e-13 3 -5.252010365433798e-01 -5.252010365435908e-01 2.11053e-13 1.16984e-12 ----------------------------------------------------------------------------------------------------- 14 Hg 1 1.357440196953998e+00 1.357440196954058e+00 5.99520e-14 6.10179e-13 2 2.904841968319575e-01 2.904841968319994e-01 4.19109e-14 4.46199e-13 3 -1.179878349519164e+00 -1.179878349518915e+00 2.49134e-13 4.48819e-12 ----------------------------------------------------------------------------------------------------- 15 Hg 1 7.935165247583095e-01 7.935165247579115e-01 3.98015e-13 2.59603e-12 2 -2.337290386769566e+00 -2.337290386768169e+00 1.39622e-12 3.29070e-12 3 -1.254010755571483e+00 -1.254010755571566e+00 8.39329e-14 5.67546e-12 ----------------------------------------------------------------------------------------------------- 16 Hg 1 -2.176292087364700e+00 -2.176292087365280e+00 5.79536e-13 2.83640e-12 2 6.324624451837971e-01 6.324624451839699e-01 1.72751e-13 1.19628e-11 3 1.261274743604228e+00 1.261274743603756e+00 4.72733e-13 5.55334e-13 ----------------------------------------------------------------------------------------------------- 17 Hg 1 -2.709664424709951e-01 -2.709664424708144e-01 1.80689e-13 4.17777e-13 2 -1.267177555784262e-01 -1.267177555783784e-01 4.77673e-14 2.27290e-13 3 -1.744695733574184e-01 -1.744695733574055e-01 1.28786e-14 4.61214e-13 ----------------------------------------------------------------------------------------------------- 18 Hg 1 2.485788973333571e-01 2.485788973333899e-01 3.28626e-14 1.96018e-12 2 -2.748723861873727e-01 -2.748723861874551e-01 8.23785e-14 6.67078e-12 3 -6.557064639015036e-01 -6.557064639011591e-01 3.44502e-13 1.30751e-12 ----------------------------------------------------------------------------------------------------- 19 Hg 1 1.261899951504991e+00 1.261899951505656e+00 6.65246e-13 7.23310e-12 2 -9.400010645662049e-01 -9.400010645660639e-01 1.40998e-13 1.08713e-12 3 2.336309796439754e-01 2.336309796439899e-01 1.45162e-14 7.89452e-13 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -1.246057442319917e+00 -1.246057442319676e+00 2.40918e-13 2.93610e-12 2 1.023568712193491e+00 1.023568712193728e+00 2.36922e-13 1.42619e-12 3 1.419418527772950e-01 1.419418527773095e-01 1.44607e-14 2.84203e-12 ----------------------------------------------------------------------------------------------------- 21 Hg 1 -6.726692016243198e-01 -6.726692016243548e-01 3.50830e-14 4.81615e-13 2 -1.451255489344409e-01 -1.451255489342239e-01 2.16965e-13 7.93171e-13 3 1.685043098411254e-01 1.685043098418283e-01 7.02910e-13 8.40994e-13 ----------------------------------------------------------------------------------------------------- 22 Hg 1 3.075069562301286e-01 3.075069562300617e-01 6.68909e-14 1.06237e-12 2 -1.276255623677564e+00 -1.276255623677730e+00 1.66311e-13 6.04405e-13 3 -5.189936218628523e+00 -5.189936218630351e+00 1.82787e-12 7.54774e-12 ----------------------------------------------------------------------------------------------------- 23 Hg 1 5.454908253196460e-01 5.454908253189806e-01 6.65357e-13 1.70852e-12 2 -1.958319981341863e+00 -1.958319981342336e+00 4.72955e-13 1.58851e-11 * 3 1.711491191561392e+00 1.711491191561123e+00 2.69784e-13 7.01239e-12 ----------------------------------------------------------------------------------------------------- 24 Hg 1 -2.792531283768611e-02 -2.792531283766962e-02 1.64868e-14 2.84057e-13 2 -1.604021896004513e+00 -1.604021896004515e+00 1.55431e-15 3.50453e-12 3 1.542869435817339e+00 1.542869435817307e+00 3.26406e-14 1.11409e-11 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -3.537409559217548e+00 -3.537409559218974e+00 1.42641e-12 1.00502e-11 2 -1.162180629524040e+00 -1.162180629523724e+00 3.15525e-13 4.71623e-13 3 2.483066515749422e+00 2.483066515749490e+00 6.83897e-14 5.39169e-12 ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.306410810015543e+00 1.306410810015285e+00 2.58016e-13 4.04721e-12 2 1.423425229079253e+00 1.423425229079442e+00 1.88516e-13 3.77542e-12 3 3.938716581955575e-01 3.938716581956109e-01 5.33462e-14 1.10134e-12 ----------------------------------------------------------------------------------------------------- 27 Hg 1 -8.946903768080073e-01 -8.946903768079750e-01 3.23075e-14 8.96394e-13 2 6.946655667293119e-01 6.946655667292329e-01 7.90479e-14 2.20768e-12 3 4.631715524315270e-01 4.631715524316239e-01 9.68670e-14 7.22755e-13 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -3.488741857889694e-01 -3.488741857889168e-01 5.26801e-14 1.11794e-12 2 1.944192593519678e-01 1.944192593518860e-01 8.18234e-14 3.51968e-13 3 4.918752723851663e-01 4.918752723851715e-01 5.21805e-15 1.10673e-12 ----------------------------------------------------------------------------------------------------- 29 Hg 1 -6.761547271808350e-01 -6.761547271804711e-01 3.63931e-13 2.87326e-13 2 -5.991282486496641e-01 -5.991282486498976e-01 2.33480e-13 1.04361e-12 3 -2.402164381600772e+00 -2.402164381599317e+00 1.45528e-12 6.57918e-12 ----------------------------------------------------------------------------------------------------- 30 Hg 1 3.452354373372541e-01 3.452354373370415e-01 2.12608e-13 2.01195e-12 2 1.617666598810059e+00 1.617666598808922e+00 1.13709e-12 2.46247e-12 3 1.440247858549857e+00 1.440247858551086e+00 1.22968e-12 2.34825e-11 * ----------------------------------------------------------------------------------------------------- 31 Hg 1 9.730854116288632e-01 9.730854116281087e-01 7.54508e-13 2.91767e-12 2 3.017510872976855e+00 3.017510872976343e+00 5.11591e-13 5.55112e-13 3 3.078338806457979e+00 3.078338806459785e+00 1.80655e-12 1.54143e-12 ----------------------------------------------------------------------------------------------------- 32 Hg 1 6.586988873624652e-02 6.586988873630184e-02 5.53169e-14 2.09235e-13 2 1.593425495238928e+00 1.593425495238508e+00 4.19664e-13 4.91673e-12 3 1.554473009142079e+00 1.554473009142491e+00 4.11227e-13 3.85165e-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 = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 4.17147e-12 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 = Ho | a0 = 5.281003952026367 | (Configuration in file "config-Ho.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ho 1 -3.283034553610854e-01 -3.283034553607779e-01 3.07421e-13 5.75506e-12 2 -1.729965561267252e+00 -1.729965561264400e+00 2.85194e-12 6.77791e-12 3 -1.471776505962124e+00 -1.471776505962939e+00 8.15348e-13 1.21889e-11 ----------------------------------------------------------------------------------------------------- 2 Ho 1 -1.203735600334153e+01 -1.203735600332666e+01 1.48717e-11 1.82041e-11 2 1.483240727688375e+01 1.483240727689854e+01 1.47953e-11 1.12923e-11 3 -2.498016016070679e+00 -2.498016016071791e+00 1.11156e-12 7.58948e-12 ----------------------------------------------------------------------------------------------------- 3 Ho 1 4.321849713584917e+00 4.321849713582627e+00 2.28972e-12 7.90479e-13 2 -4.762535209557449e+00 -4.762535209560852e+00 3.40261e-12 9.73444e-12 3 -2.510625000750629e+00 -2.510625000750625e+00 4.44089e-15 3.45279e-12 ----------------------------------------------------------------------------------------------------- 4 Ho 1 -3.888342774257413e+00 -3.888342774257401e+00 1.19904e-14 1.77813e-11 2 4.991794882178116e+00 4.991794882178994e+00 8.78408e-13 6.53966e-12 3 1.382755314735140e+00 1.382755314735012e+00 1.27676e-13 2.80607e-11 ----------------------------------------------------------------------------------------------------- 5 Ho 1 1.204241446487908e+01 1.204241446487549e+01 3.59535e-12 1.31415e-11 2 -1.355448895862349e+01 -1.355448895861775e+01 5.74119e-12 9.04166e-13 3 -4.038349785500615e-01 -4.038349785498455e-01 2.15938e-13 1.49525e-12 ----------------------------------------------------------------------------------------------------- 6 Ho 1 -4.192125338445554e-01 -4.192125338453250e-01 7.69607e-13 2.93549e-12 2 -7.286922931578416e-01 -7.286922931579817e-01 1.40110e-13 5.38942e-11 3 1.037827744054979e+00 1.037827744053963e+00 1.01541e-12 4.51195e-12 ----------------------------------------------------------------------------------------------------- 7 Ho 1 4.877140133996274e+00 4.877140133995528e+00 7.46070e-13 3.94440e-12 2 -3.377659759784162e-01 -3.377659759780140e-01 4.02234e-13 4.85284e-12 3 -5.485563693647355e+00 -5.485563693646184e+00 1.17062e-12 1.90843e-11 ----------------------------------------------------------------------------------------------------- 8 Ho 1 4.071735482458533e+00 4.071735482457985e+00 5.48006e-13 1.88018e-11 2 -2.802426599048692e+00 -2.802426599047921e+00 7.70939e-13 1.25144e-11 3 -5.393872890051808e-02 -5.393872890112424e-02 6.06154e-13 1.52151e-12 ----------------------------------------------------------------------------------------------------- 9 Ho 1 3.958507603777260e-02 3.958507603724020e-02 5.32401e-13 8.53397e-12 2 -3.473239152961110e+00 -3.473239152963489e+00 2.37899e-12 8.04112e-12 3 -1.997536617901331e+00 -1.997536617901663e+00 3.32401e-13 2.96474e-12 ----------------------------------------------------------------------------------------------------- 10 Ho 1 2.295328384967457e+00 2.295328384969805e+00 2.34790e-12 2.04947e-11 2 1.831264612620001e+00 1.831264612619722e+00 2.79554e-13 5.40212e-12 3 -3.046415862392735e+00 -3.046415862395630e+00 2.89457e-12 2.00018e-11 ----------------------------------------------------------------------------------------------------- 11 Ho 1 -6.684674658620811e+00 -6.684674658621826e+00 1.01519e-12 1.19442e-11 2 2.930218842584152e+00 2.930218842575943e+00 8.20854e-12 6.46150e-11 3 1.481918102492404e+00 1.481918102492291e+00 1.13243e-13 1.86589e-11 ----------------------------------------------------------------------------------------------------- 12 Ho 1 -1.394788009398451e+00 -1.394788009398757e+00 3.05977e-13 2.30229e-11 2 1.571540226734409e+00 1.571540226728856e+00 5.55289e-12 1.08562e-11 3 4.403949210959763e+00 4.403949210962281e+00 2.51799e-12 9.09850e-12 ----------------------------------------------------------------------------------------------------- 13 Ho 1 -5.042855818959531e+00 -5.042855818959312e+00 2.18492e-13 1.36442e-11 2 -4.867363543653625e+00 -4.867363543658493e+00 4.86811e-12 7.05125e-12 3 3.448096817003008e-01 3.448096817005601e-01 2.59348e-13 3.41003e-11 ----------------------------------------------------------------------------------------------------- 14 Ho 1 3.987779713115651e+00 3.987779713112635e+00 3.01537e-12 1.40732e-11 2 3.813789580650070e+00 3.813789580650708e+00 6.38156e-13 9.20641e-12 3 9.206459328373026e-01 9.206459328383179e-01 1.01530e-12 2.31548e-12 ----------------------------------------------------------------------------------------------------- 15 Ho 1 1.253574510389461e-01 1.253574510407114e-01 1.76525e-12 1.00782e-11 2 4.239795349718000e+00 4.239795349719737e+00 1.73639e-12 3.55396e-11 3 -5.296725056904633e+00 -5.296725056903467e+00 1.16618e-12 3.38147e-11 ----------------------------------------------------------------------------------------------------- 16 Ho 1 1.809323578674624e+00 1.809323578674049e+00 5.74873e-13 2.46219e-11 2 2.438133693896261e+00 2.438133693896082e+00 1.79412e-13 1.00231e-11 3 -2.576774344243750e-01 -2.576774344236546e-01 7.20368e-13 7.90457e-12 ----------------------------------------------------------------------------------------------------- 17 Ho 1 -5.584611307138768e+00 -5.584611307138088e+00 6.79456e-13 9.01856e-12 2 -4.111206119870935e+00 -4.111206119871332e+00 3.97016e-13 1.72200e-11 3 -6.994846450171845e-01 -6.994846450172507e-01 6.61693e-14 2.52243e-12 ----------------------------------------------------------------------------------------------------- 18 Ho 1 6.526367717559252e+00 6.526367717556577e+00 2.67519e-12 2.74065e-11 2 5.540854968432204e+00 5.540854968430742e+00 1.46194e-12 1.54170e-11 3 -6.223460304028168e-01 -6.223460304046514e-01 1.83464e-12 1.64161e-11 ----------------------------------------------------------------------------------------------------- 19 Ho 1 3.524772180209263e+00 3.524772180206497e+00 2.76579e-12 2.86198e-11 2 -3.085443016472182e+00 -3.085443016478536e+00 6.35403e-12 7.67875e-12 3 8.482937931669295e-01 8.482937931633135e-01 3.61600e-12 7.29428e-12 ----------------------------------------------------------------------------------------------------- 20 Ho 1 -3.106464664726120e+00 -3.106464664726124e+00 3.99680e-15 4.98570e-11 2 4.077803212339211e+00 4.077803212341019e+00 1.80833e-12 4.84031e-11 3 2.331356756267697e+00 2.331356756266259e+00 1.43796e-12 4.47598e-12 ----------------------------------------------------------------------------------------------------- 21 Ho 1 -5.736253116733938e+00 -5.736253116737148e+00 3.20988e-12 6.02860e-11 2 -1.553932354815869e+00 -1.553932354818310e+00 2.44049e-12 2.77189e-11 3 6.563826371247507e+00 6.563826371247276e+00 2.30926e-13 4.77947e-11 ----------------------------------------------------------------------------------------------------- 22 Ho 1 -5.156410743197646e-01 -5.156410743197346e-01 2.99760e-14 8.75189e-13 2 -1.512951036842629e+00 -1.512951036840445e+00 2.18425e-12 2.24178e-11 3 2.775391864325852e+00 2.775391864326069e+00 2.17160e-13 5.77582e-12 ----------------------------------------------------------------------------------------------------- 23 Ho 1 2.285923668468077e-01 2.285923668501287e-01 3.32098e-12 3.01393e-11 2 -1.165540463265244e+00 -1.165540463272760e+00 7.51510e-12 7.99989e-11 3 1.749826463222778e+00 1.749826463224139e+00 1.36091e-12 1.99967e-11 ----------------------------------------------------------------------------------------------------- 24 Ho 1 3.663447170924891e-02 3.663447171293292e-02 3.68400e-12 1.31759e-11 2 -1.857665036234704e+00 -1.857665036237502e+00 2.79798e-12 1.30733e-11 3 -7.022890972131702e-01 -7.022890972142019e-01 1.03162e-12 7.00107e-12 ----------------------------------------------------------------------------------------------------- 25 Ho 1 -3.298930997140193e+00 -3.298930997140515e+00 3.21521e-13 6.18616e-12 2 -4.058723781437267e+00 -4.058723781436682e+00 5.84421e-13 2.26780e-10 * 3 -1.512361733215866e+00 -1.512361733219240e+00 3.37419e-12 1.62410e-11 ----------------------------------------------------------------------------------------------------- 26 Ho 1 1.084818116144330e+01 1.084818116144415e+01 8.56204e-13 4.17500e-09 * 2 5.587020364227912e+00 5.587020364227604e+00 3.08198e-13 4.95168e-11 3 -1.216252865240383e+01 -1.216252865239614e+01 7.68985e-12 3.89839e-11 ----------------------------------------------------------------------------------------------------- 27 Ho 1 -1.709295612965664e+00 -1.709295612966724e+00 1.06004e-12 1.76725e-11 2 -3.436766849334763e+00 -3.436766849332162e+00 2.60147e-12 1.19447e-11 3 3.297164941756890e+00 3.297164941754676e+00 2.21423e-12 1.99565e-11 ----------------------------------------------------------------------------------------------------- 28 Ho 1 -9.781069803881779e+00 -9.781069803892137e+00 1.03579e-11 2.49720e-11 2 1.971266395193545e+00 1.971266395191615e+00 1.92979e-12 7.49489e-12 3 9.829671346915301e+00 9.829671346914557e+00 7.44294e-13 4.77005e-11 ----------------------------------------------------------------------------------------------------- 29 Ho 1 3.943210859126329e+00 3.943210859133295e+00 6.96554e-12 5.07709e-11 2 -3.500444021353757e+00 -3.500444021353920e+00 1.62537e-13 1.99840e-12 3 1.599814648925475e+00 1.599814648917499e+00 7.97540e-12 1.55569e-11 ----------------------------------------------------------------------------------------------------- 30 Ho 1 -7.418806218809725e-01 -7.418806218809789e-01 6.43929e-15 2.04264e-11 2 -8.839608245671415e-02 -8.839608245734808e-02 6.33923e-13 1.25275e-11 3 6.261764908604164e-01 6.261764908595981e-01 8.18234e-13 6.57241e-12 ----------------------------------------------------------------------------------------------------- 31 Ho 1 2.955482551287154e+00 2.955482551286271e+00 8.82849e-13 2.23221e-11 2 -1.713602819700828e-01 -1.713602819713421e-01 1.25927e-12 1.16846e-11 3 -1.647533821014558e-02 -1.647533821153033e-02 1.38475e-12 1.09142e-10 * ----------------------------------------------------------------------------------------------------- 32 Ho 1 -1.364074854364029e+00 -1.364074854363036e+00 9.92539e-13 5.11458e-12 2 2.973016932844395e+00 2.973016932843597e+00 7.97584e-13 3.34839e-11 3 -4.558332715012738e-01 -4.558332715000701e-01 1.20370e-12 1.85516e-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 = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.00561e-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 = Hs | a0 = 3.685704231262207 | (Configuration in file "config-Hs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hs 1 -1.345603780330411e+01 -1.345603780330224e+01 1.86695e-12 4.19291e-11 2 -4.910198156520895e+01 -4.910198156519197e+01 1.69820e-11 5.77529e-11 3 -8.085322759734375e+01 -8.085322759736346e+01 1.97105e-11 5.62494e-10 ----------------------------------------------------------------------------------------------------- 2 Hs 1 -1.364182593495176e+01 -1.364182593494893e+01 2.83507e-12 1.42073e-11 2 5.941927782776529e+00 5.941927782784374e+00 7.84528e-12 5.34079e-11 3 -1.128404506802306e+02 -1.128404506802746e+02 4.40394e-11 2.75676e-10 ----------------------------------------------------------------------------------------------------- 3 Hs 1 1.274840953147464e+02 1.274840953146955e+02 5.09175e-11 8.47677e-11 2 -1.807962551364799e+02 -1.807962551366072e+02 1.27301e-10 2.65914e-10 3 8.396798601503971e+01 8.396798601498406e+01 5.56497e-11 1.18021e-10 ----------------------------------------------------------------------------------------------------- 4 Hs 1 -1.299263917519420e+02 -1.299263917520397e+02 9.76570e-11 4.86494e-10 2 1.675407215499981e+02 1.675407215499192e+02 7.89555e-11 2.05745e-10 3 8.076844774197397e+01 8.076844774198520e+01 1.12266e-11 5.19407e-11 ----------------------------------------------------------------------------------------------------- 5 Hs 1 -1.272111516245510e+01 -1.272111516245635e+01 1.25588e-12 6.21974e-11 2 -2.331522385071866e+01 -2.331522385071765e+01 1.00897e-12 7.80673e-11 3 -3.183571723684033e+00 -3.183571723685878e+00 1.84519e-12 1.85660e-11 ----------------------------------------------------------------------------------------------------- 6 Hs 1 1.927503009060968e+01 1.927503009061526e+01 5.58131e-12 2.25455e-11 2 2.662062729647985e+01 2.662062729646870e+01 1.11520e-11 8.57838e-11 3 -1.450603504464095e+01 -1.450603504464900e+01 8.05755e-12 5.16405e-11 ----------------------------------------------------------------------------------------------------- 7 Hs 1 2.655466891018650e+01 2.655466891019654e+01 1.00435e-11 4.30944e-12 2 -3.402249106382817e+01 -3.402249106381521e+01 1.29603e-11 6.44889e-11 3 1.643772919840457e+01 1.643772919840653e+01 1.96110e-12 8.31228e-11 ----------------------------------------------------------------------------------------------------- 8 Hs 1 -4.124271021260049e+01 -4.124271021258101e+01 1.94760e-11 4.09273e-11 2 3.312035750871409e+01 3.312035750871954e+01 5.45697e-12 1.05942e-10 3 1.739961918175627e+01 1.739961918176528e+01 9.00968e-12 4.77627e-11 ----------------------------------------------------------------------------------------------------- 9 Hs 1 -4.101899616329013e+01 -4.101899616327302e+01 1.71028e-11 2.41990e-10 2 -1.551291696610066e+01 -1.551291696608759e+01 1.30758e-11 9.93641e-11 3 -4.009359956563296e+01 -4.009359956563620e+01 3.24718e-12 1.01934e-10 ----------------------------------------------------------------------------------------------------- 10 Hs 1 8.060970432876475e+00 8.060970432868707e+00 7.76801e-12 1.74712e-10 2 7.932408510499723e+00 7.932408510496734e+00 2.98872e-12 4.28644e-11 3 -1.129243425818939e+01 -1.129243425818368e+01 5.70566e-12 3.22480e-11 ----------------------------------------------------------------------------------------------------- 11 Hs 1 4.667554275286120e+01 4.667554275285251e+01 8.68994e-12 2.14108e-10 2 3.326252674733966e+01 3.326252674732042e+01 1.92415e-11 8.73328e-11 3 7.967682347519175e+01 7.967682347520970e+01 1.79483e-11 3.54177e-10 ----------------------------------------------------------------------------------------------------- 12 Hs 1 4.268635178516790e-02 4.268635179576184e-02 1.05939e-11 1.46293e-11 2 2.462938252217006e+00 2.462938252251516e+00 3.45097e-11 5.04189e-10 3 1.600696176117755e+01 1.600696176117855e+01 9.98313e-13 8.57625e-12 ----------------------------------------------------------------------------------------------------- 13 Hs 1 -5.457552948896204e+01 -5.457552948894806e+01 1.39835e-11 4.02878e-11 2 -4.065653552074276e+01 -4.065653552074321e+01 4.54747e-13 1.36417e-10 3 -8.918834316569419e+01 -8.918834316564553e+01 4.86580e-11 3.86208e-10 ----------------------------------------------------------------------------------------------------- 14 Hs 1 2.932737255320025e+01 2.932737255319442e+01 5.83000e-12 1.51246e-09 * 2 7.579737638375749e+01 7.579737638376014e+01 2.64322e-12 2.32873e-10 3 -6.481601572316339e+01 -6.481601572321038e+01 4.69953e-11 1.10347e-10 ----------------------------------------------------------------------------------------------------- 15 Hs 1 1.030792200754053e+02 1.030792200754296e+02 2.43432e-11 7.32570e-11 2 -7.770589200810969e+01 -7.770589200814925e+01 3.95630e-11 3.53992e-10 3 1.160772878971736e+02 1.160772878972314e+02 5.77529e-11 1.52383e-10 ----------------------------------------------------------------------------------------------------- 16 Hs 1 -4.406095229601999e+01 -4.406095229603050e+01 1.05089e-11 1.40439e-10 2 6.754769208974096e+01 6.754769208975937e+01 1.84031e-11 1.36063e-09 * 3 6.415507648836144e+01 6.415507648831993e+01 4.15099e-11 3.52500e-10 ----------------------------------------------------------------------------------------------------- 17 Hs 1 -2.847224739507042e+01 -2.847224739505651e+01 1.39124e-11 7.42659e-11 2 -1.276257586446189e+02 -1.276257586446114e+02 7.57439e-12 4.75296e-10 3 -1.662578438733377e+02 -1.662578438733469e+02 9.15179e-12 1.16904e-09 * ----------------------------------------------------------------------------------------------------- 18 Hs 1 -3.622388985915703e+01 -3.622388985913461e+01 2.24176e-11 1.68917e-10 2 -6.781897702875368e+01 -6.781897702874858e+01 5.10170e-12 2.90456e-10 3 -1.255916878816318e+02 -1.255916878816266e+02 5.20117e-12 4.55472e-10 ----------------------------------------------------------------------------------------------------- 19 Hs 1 -1.626710962798604e+02 -1.626710962799366e+02 7.61986e-11 4.88768e-10 2 -5.597124351059500e+01 -5.597124351060732e+01 1.23208e-11 6.27054e-11 3 1.587774230692690e+02 1.587774230693087e+02 3.96199e-11 2.82654e-10 ----------------------------------------------------------------------------------------------------- 20 Hs 1 -3.255177181720993e+00 -3.255177181684450e+00 3.65423e-11 5.56692e-11 2 1.385531701312083e+02 1.385531701312032e+02 5.17275e-12 3.98472e-11 3 1.694248712113034e+02 1.694248712115449e+02 2.41414e-10 9.65258e-10 ----------------------------------------------------------------------------------------------------- 21 Hs 1 1.671012472524595e+02 1.671012472524426e+02 1.69393e-11 2.67525e-09 * 2 -4.285245398516108e+01 -4.285245398520108e+01 4.00036e-11 1.85480e-10 3 -1.864841780243466e+02 -1.864841780243059e+02 4.07852e-11 3.24320e-10 ----------------------------------------------------------------------------------------------------- 22 Hs 1 1.105190026326712e+02 1.105190026326660e+02 5.14433e-12 2.73147e-10 2 -5.368199163317948e+02 -5.368199163317100e+02 8.48104e-11 2.26305e-09 * 3 -4.802696451870165e+02 -4.802696451869733e+02 4.32010e-11 6.15046e-10 ----------------------------------------------------------------------------------------------------- 23 Hs 1 3.708753381469833e+01 3.708753381469999e+01 1.66267e-12 1.38336e-10 2 -2.886589877729579e+01 -2.886589877730218e+01 6.39488e-12 1.16266e-10 3 -2.133449036902839e+00 -2.133449036905519e+00 2.68008e-12 3.41114e-11 ----------------------------------------------------------------------------------------------------- 24 Hs 1 -1.415628800502274e+01 -1.415628800504783e+01 2.50928e-11 3.34595e-11 2 6.827055652662980e+01 6.827055652659649e+01 3.33102e-11 1.44297e-10 3 5.910477081915705e+01 5.910477081915857e+01 1.52056e-12 2.95650e-10 ----------------------------------------------------------------------------------------------------- 25 Hs 1 -1.641188559265517e+01 -1.641188559264090e+01 1.42713e-11 6.11315e-11 2 6.110487722564196e+00 6.110487722562261e+00 1.93534e-12 4.47633e-11 3 1.379607309734718e+00 1.379607309724807e+00 9.91074e-12 4.11511e-11 ----------------------------------------------------------------------------------------------------- 26 Hs 1 -1.453903367810314e+02 -1.453903367810671e+02 3.56977e-11 1.96650e-10 2 1.869332708391165e+01 1.869332708391165e+01 7.10543e-15 3.30498e-10 3 -1.264523326125972e+02 -1.264523326126538e+02 5.66160e-11 4.54037e-11 ----------------------------------------------------------------------------------------------------- 27 Hs 1 -6.802105047620072e+00 -6.802105047636605e+00 1.65334e-11 2.25997e-11 2 7.686909046543438e+01 7.686909046550328e+01 6.88942e-11 3.42354e-10 3 9.887728478727864e+01 9.887728478728535e+01 6.70752e-12 1.25496e-10 ----------------------------------------------------------------------------------------------------- 28 Hs 1 7.679778192289221e+00 7.679778192277882e+00 1.13385e-11 1.60147e-10 2 -7.001654686378552e+00 -7.001654686374268e+00 4.28457e-12 1.79439e-11 3 -6.171727233300616e+00 -6.171727233302144e+00 1.52767e-12 4.35749e-11 ----------------------------------------------------------------------------------------------------- 29 Hs 1 -2.057603230612351e+02 -2.057603230612007e+02 3.44187e-11 3.41771e-10 2 5.217109896475817e+01 5.217109896472827e+01 2.98996e-11 1.41952e-10 3 -2.291147852972162e+02 -2.291147852968251e+02 3.91111e-10 1.03788e-09 ----------------------------------------------------------------------------------------------------- 30 Hs 1 3.807848403129195e+00 3.807848403127911e+00 1.28386e-12 3.83467e-11 2 3.101017879426806e-01 3.101017879273268e-01 1.53538e-11 2.08589e-10 3 -1.550409310084576e+01 -1.550409310080843e+01 3.73266e-11 3.79996e-10 ----------------------------------------------------------------------------------------------------- 31 Hs 1 1.798243732949871e+02 1.798243732950182e+02 3.10649e-11 1.16870e-10 2 4.454803588931402e+02 4.454803588931693e+02 2.90470e-11 6.73253e-10 3 6.325237265751638e+02 6.325237265750147e+02 1.49043e-10 1.75828e-09 * ----------------------------------------------------------------------------------------------------- 32 Hs 1 1.032675379449934e+02 1.032675379450080e+02 1.45945e-11 2.54943e-10 2 6.138243137867388e+01 6.138243137868753e+01 1.36495e-11 1.81473e-10 3 1.601758044747890e+02 1.601758044746889e+02 1.00101e-10 1.58622e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 2.48181e-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 = I | a0 = 3.8232297897338867 | (Configuration in file "config-I.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 -7.415210805244499e-01 -7.415210805245195e-01 6.96110e-14 1.53794e-11 2 -2.980252458083643e-01 -2.980252458092529e-01 8.88678e-13 4.21235e-12 3 1.987133344036741e+00 1.987133344035859e+00 8.82183e-13 7.30749e-12 ----------------------------------------------------------------------------------------------------- 2 I 1 -4.639109014593591e+01 -4.639109014593799e+01 2.08189e-12 1.82396e-11 2 6.472997838924826e+01 6.472997838921466e+01 3.35945e-11 3.49644e-10 * 3 -5.325481607457957e+01 -5.325481607460591e+01 2.63469e-11 3.79572e-11 ----------------------------------------------------------------------------------------------------- 3 I 1 -1.152601429399079e+00 -1.152601429386855e+00 1.22240e-11 4.81706e-11 2 -1.370282617579745e+02 -1.370282617579419e+02 3.25144e-11 3.54760e-10 * 3 -3.449177952058125e+01 -3.449177952059190e+01 1.06439e-11 2.69949e-10 ----------------------------------------------------------------------------------------------------- 4 I 1 -6.579608291080011e+01 -6.579608291078659e+01 1.35145e-11 2.91607e-11 2 7.023187505623899e+00 7.023187505621771e+00 2.12808e-12 2.86517e-11 3 -5.781090641293629e+01 -5.781090641293152e+01 4.77485e-12 5.29425e-11 ----------------------------------------------------------------------------------------------------- 5 I 1 9.879283284542957e+00 9.879283284553278e+00 1.03206e-11 2.42222e-10 2 -7.216958690592791e+01 -7.216958690597590e+01 4.79901e-11 7.98366e-11 3 -3.675400725312798e+00 -3.675400725315086e+00 2.28795e-12 1.67453e-11 ----------------------------------------------------------------------------------------------------- 6 I 1 4.131052725484505e+01 4.131052725483638e+01 8.66862e-12 8.23164e-11 2 4.331564266238842e+01 4.331564266239222e+01 3.80140e-12 2.60343e-11 3 -8.961950960370826e+00 -8.961950960372578e+00 1.75149e-12 2.48352e-11 ----------------------------------------------------------------------------------------------------- 7 I 1 2.087077191402757e+00 2.087077191403415e+00 6.57696e-13 2.45768e-11 2 -1.679943634248059e-01 -1.679943634238323e-01 9.73555e-13 9.32615e-12 3 8.357404273639608e+00 8.357404273639196e+00 4.12115e-13 5.81224e-12 ----------------------------------------------------------------------------------------------------- 8 I 1 3.878340292977047e+01 3.878340292977069e+01 2.20268e-13 9.31735e-11 2 -2.329657204618272e+01 -2.329657204616887e+01 1.38520e-11 8.03126e-11 3 -5.785027520531809e+01 -5.785027520533170e+01 1.36069e-11 8.59544e-11 ----------------------------------------------------------------------------------------------------- 9 I 1 -8.798343899836546e+01 -8.798343899835771e+01 7.74492e-12 2.79385e-11 2 4.127775006581602e+00 4.127775006579351e+00 2.25064e-12 7.22711e-12 3 -7.464310496810670e+01 -7.464310496806256e+01 4.41389e-11 2.01894e-10 ----------------------------------------------------------------------------------------------------- 10 I 1 -3.675876898885182e-01 -3.675876898886440e-01 1.25844e-13 3.42876e-12 2 -1.196587966722601e+00 -1.196587966722312e+00 2.89102e-13 1.04021e-11 3 3.409953292954108e+00 3.409953292954328e+00 2.20268e-13 6.86207e-12 ----------------------------------------------------------------------------------------------------- 11 I 1 1.004809176552060e+02 1.004809176552661e+02 6.01403e-11 1.73785e-10 2 1.798370197975639e+01 1.798370197976525e+01 8.86047e-12 2.03961e-11 3 7.159714184684059e+01 7.159714184682315e+01 1.74367e-11 4.78479e-11 ----------------------------------------------------------------------------------------------------- 12 I 1 -3.897535672605522e+00 -3.897535672603924e+00 1.59872e-12 8.85203e-12 2 -1.427038832656067e+00 -1.427038832656207e+00 1.40110e-13 5.24780e-12 3 -5.499970893859651e+00 -5.499970893860647e+00 9.96536e-13 8.59224e-12 ----------------------------------------------------------------------------------------------------- 13 I 1 -1.429419060588269e+00 -1.429419060586150e+00 2.11875e-12 4.22040e-12 2 9.709806089523378e-01 9.709806089542119e-01 1.87406e-12 1.15986e-11 3 2.759631744534889e+00 2.759631744536948e+00 2.05880e-12 9.50218e-12 ----------------------------------------------------------------------------------------------------- 14 I 1 4.123843330163189e+01 4.123843330163024e+01 1.64846e-12 5.79114e-10 * 2 -1.412262389344917e+00 -1.412262389345012e+00 9.57012e-14 1.10505e-11 3 -5.407447828961982e+01 -5.407447828964116e+01 2.13376e-11 7.69589e-11 ----------------------------------------------------------------------------------------------------- 15 I 1 5.284338478364833e+00 5.284338478357749e+00 7.08411e-12 3.86517e-11 2 -1.266562711101495e+01 -1.266562711101140e+01 3.54561e-12 5.94866e-11 3 2.299505215380923e+00 2.299505215380153e+00 7.69607e-13 1.33995e-11 ----------------------------------------------------------------------------------------------------- 16 I 1 -5.647968888734353e+01 -5.647968888733313e+01 1.04023e-11 3.83054e-11 2 7.169411630970738e+00 7.169411630967530e+00 3.20810e-12 1.90612e-11 3 4.232933309374894e+01 4.232933309375472e+01 5.77671e-12 5.73834e-11 ----------------------------------------------------------------------------------------------------- 17 I 1 -1.607239028250300e+01 -1.607239028250954e+01 6.54410e-12 4.12221e-11 2 -6.316730116589645e+01 -6.316730116588446e+01 1.19940e-11 2.11251e-10 3 -1.628944284174320e+01 -1.628944284173874e+01 4.45866e-12 9.40865e-11 ----------------------------------------------------------------------------------------------------- 18 I 1 2.958856203234635e+01 2.958856203236621e+01 1.98597e-11 6.99885e-11 2 8.255340186816353e+01 8.255340186816545e+01 1.91847e-12 3.08660e-10 3 1.388139228417132e+02 1.388139228417585e+02 4.52758e-11 1.01807e-10 ----------------------------------------------------------------------------------------------------- 19 I 1 -4.157908131416035e+01 -4.157908131415899e+01 1.35714e-12 1.17531e-10 2 -4.823490157057050e+01 -4.823490157059037e+01 1.98668e-11 5.95080e-11 3 4.238224639200912e+00 4.238224639203101e+00 2.18936e-12 2.34994e-11 ----------------------------------------------------------------------------------------------------- 20 I 1 -1.137701370311568e+02 -1.137701370311231e+02 3.37366e-11 2.22130e-10 2 -1.135421483878207e+02 -1.135421483877829e+02 3.78009e-11 4.58584e-11 3 4.504640971986329e+01 4.504640971987854e+01 1.52482e-11 6.73452e-11 ----------------------------------------------------------------------------------------------------- 21 I 1 -1.239705040631983e+01 -1.239705040631917e+01 6.69687e-13 2.99512e-11 2 -1.524048454015452e+01 -1.524048454014647e+01 8.05045e-12 3.97069e-11 3 -3.906420860434402e+01 -3.906420860434548e+01 1.46372e-12 1.16103e-11 ----------------------------------------------------------------------------------------------------- 22 I 1 4.315653603779779e+00 4.315653603788740e+00 8.96083e-12 5.88010e-11 2 -4.884795125782952e+00 -4.884795125783342e+00 3.89910e-13 6.12328e-11 3 -2.688091908087490e+01 -2.688091908086798e+01 6.92424e-12 4.06573e-11 ----------------------------------------------------------------------------------------------------- 23 I 1 2.074834393030890e+01 2.074834393031769e+01 8.79297e-12 2.67129e-11 2 -1.340856600468375e+01 -1.340856600468400e+01 2.52243e-13 1.98277e-11 3 2.954914364702389e+01 2.954914364701776e+01 6.12488e-12 5.61574e-10 * ----------------------------------------------------------------------------------------------------- 24 I 1 3.606028849677345e+01 3.606028849677434e+01 8.88178e-13 3.37295e-11 2 6.386593390892929e+01 6.386593390890714e+01 2.21476e-11 2.70084e-10 3 1.342668945007837e+01 1.342668945007886e+01 4.84945e-13 8.86224e-12 ----------------------------------------------------------------------------------------------------- 25 I 1 -5.825672646586133e+01 -5.825672646587556e+01 1.42322e-11 1.45810e-10 2 1.350548204977378e+01 1.350548204977731e+01 3.52607e-12 3.84848e-11 3 -6.238079601527826e+01 -6.238079601526140e+01 1.68683e-11 1.44993e-10 ----------------------------------------------------------------------------------------------------- 26 I 1 2.830614085961910e+01 2.830614085961002e+01 9.07718e-12 1.45910e-10 2 1.803546348921547e+01 1.803546348922850e+01 1.30349e-11 2.01442e-10 3 1.920837278588458e+00 1.920837278591361e+00 2.90346e-12 6.07447e-12 ----------------------------------------------------------------------------------------------------- 27 I 1 1.541485304293365e+02 1.541485304295736e+02 2.37122e-10 3.48933e-10 * 2 1.314784268887955e+02 1.314784268888086e+02 1.31308e-11 4.42128e-10 * 3 6.342806720156991e+01 6.342806720159476e+01 2.48548e-11 2.58687e-10 ----------------------------------------------------------------------------------------------------- 28 I 1 3.359365758932984e-01 3.359365758936523e-01 3.53939e-13 8.54350e-12 2 -2.376238735945984e+00 -2.376238735946102e+00 1.18128e-13 8.25473e-12 3 -1.065162791786992e-01 -1.065162791792032e-01 5.03972e-13 9.73127e-12 ----------------------------------------------------------------------------------------------------- 29 I 1 -2.763556767973526e+00 -2.763556767974183e+00 6.57252e-13 1.21774e-11 2 4.573850919806497e+01 4.573850919806934e+01 4.36984e-12 2.44071e-11 3 4.798206825658477e+01 4.798206825661509e+01 3.03189e-11 3.87530e-11 ----------------------------------------------------------------------------------------------------- 30 I 1 2.080085276432989e+01 2.080085276433352e+01 3.63087e-12 2.65246e-11 2 -1.924651239331717e+00 -1.924651239328718e+00 2.99916e-12 1.95608e-11 3 -1.080733618670943e+01 -1.080733618670573e+01 3.70015e-12 7.40954e-11 ----------------------------------------------------------------------------------------------------- 31 I 1 -4.523857204685966e+00 -4.523857204683703e+00 2.26219e-12 1.72280e-11 2 1.511545712924808e+01 1.511545712924250e+01 5.58131e-12 9.83214e-12 3 1.396198416124156e+01 1.396198416123673e+01 4.82814e-12 4.28280e-12 ----------------------------------------------------------------------------------------------------- 32 I 1 -1.976652344003957e+01 -1.976652344003510e+01 4.47287e-12 4.73470e-11 2 -3.172308926468884e+00 -3.172308926466877e+00 2.00728e-12 9.83520e-11 3 1.468445205181321e+01 1.468445205180852e+01 4.68958e-12 5.57918e-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 = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 1.06056e-11 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 = In | a0 = 3.9057397842407227 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 9.199122917600774e-01 9.199122917599070e-01 1.70419e-13 5.87874e-12 2 -1.601926715143171e+00 -1.601926715143524e+00 3.52829e-13 6.21903e-12 3 -1.499801246785243e+00 -1.499801246784940e+00 3.02203e-13 4.93428e-12 ----------------------------------------------------------------------------------------------------- 2 In 1 -7.428750138470646e+00 -7.428750138470203e+00 4.42313e-13 8.17835e-12 2 -7.195756829223863e+00 -7.195756829224446e+00 5.82645e-13 4.07407e-12 3 2.394634017778825e+00 2.394634017778984e+00 1.58540e-13 2.63589e-11 ----------------------------------------------------------------------------------------------------- 3 In 1 -7.936929633455081e+00 -7.936929633455464e+00 3.83693e-13 5.69970e-10 * 2 -6.229512381831823e+00 -6.229512381833291e+00 1.46816e-12 1.97575e-11 3 -2.208831260594357e+01 -2.208831260593863e+01 4.93827e-12 4.99938e-11 ----------------------------------------------------------------------------------------------------- 4 In 1 -9.289551644033588e-01 -9.289551644032656e-01 9.31477e-14 6.25577e-12 2 6.561333373876039e+00 6.561333373874479e+00 1.55964e-12 3.29248e-12 3 -1.328435791954989e+00 -1.328435791955412e+00 4.22329e-13 4.12181e-12 ----------------------------------------------------------------------------------------------------- 5 In 1 -2.520854324623445e+00 -2.520854324626852e+00 3.40616e-12 1.90394e-11 2 9.599751585837252e-01 9.599751585848473e-01 1.12210e-12 7.58305e-12 3 -2.884734233107109e-01 -2.884734233070801e-01 3.63071e-12 8.36919e-11 ----------------------------------------------------------------------------------------------------- 6 In 1 1.702436154201483e+00 1.702436154198684e+00 2.79887e-12 1.04023e-11 2 -4.364780984633626e+00 -4.364780984633986e+00 3.59712e-13 3.70814e-12 3 -4.621315118482174e+00 -4.621315118482993e+00 8.18901e-13 1.20322e-11 ----------------------------------------------------------------------------------------------------- 7 In 1 1.214607585791244e+01 1.214607585792234e+01 9.90141e-12 2.81073e-11 2 -5.762426504079345e+00 -5.762426504087306e+00 7.96074e-12 3.52589e-11 3 -4.940424981644982e+00 -4.940424981647270e+00 2.28795e-12 6.22791e-12 ----------------------------------------------------------------------------------------------------- 8 In 1 -9.888182928787460e+00 -9.888182928794023e+00 6.56364e-12 2.68940e-11 2 2.113733531095100e+00 2.113733531094285e+00 8.14460e-13 6.10134e-12 3 -2.461494675027499e+00 -2.461494675028409e+00 9.10383e-13 1.21671e-10 ----------------------------------------------------------------------------------------------------- 9 In 1 -9.889285207558524e+00 -9.889285207549175e+00 9.34897e-12 8.55493e-12 2 -1.184376806019050e+01 -1.184376806018867e+01 1.82965e-12 5.72076e-11 3 1.085304328994722e-01 1.085304328969619e-01 2.51026e-12 6.51647e-12 ----------------------------------------------------------------------------------------------------- 10 In 1 1.314728383960415e+01 1.314728383959953e+01 4.62208e-12 2.25757e-11 2 8.833727027330253e+00 8.833727027319505e+00 1.07487e-11 3.20526e-11 3 -1.379714438222929e+00 -1.379714438221281e+00 1.64824e-12 8.96816e-12 ----------------------------------------------------------------------------------------------------- 11 In 1 6.969943379194198e+00 6.969943379197634e+00 3.43547e-12 4.20393e-11 2 -1.597637050688752e+01 -1.597637050686859e+01 1.89324e-11 1.30971e-11 3 -2.753813367685380e+01 -2.753813367685880e+01 5.00577e-12 5.03739e-11 ----------------------------------------------------------------------------------------------------- 12 In 1 -9.246471047907027e+00 -9.246471047902133e+00 4.89386e-12 1.18341e-10 2 8.458804062447841e+00 8.458804062448131e+00 2.89546e-13 1.44489e-11 3 -7.331883838038549e+00 -7.331883838040755e+00 2.20624e-12 2.28750e-11 ----------------------------------------------------------------------------------------------------- 13 In 1 5.205003210934860e+00 5.205003210935291e+00 4.30767e-13 3.10152e-12 2 9.748589108290615e+00 9.748589108288567e+00 2.04814e-12 8.06395e-11 3 -1.099733817662008e+00 -1.099733817659171e+00 2.83662e-12 1.38884e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 -1.445016875764435e+00 -1.445016875765875e+00 1.43952e-12 8.40039e-12 2 -1.175690914663604e+00 -1.175690914662618e+00 9.85656e-13 5.14810e-12 3 1.043317444465294e+00 1.043317444467188e+00 1.89404e-12 1.17459e-11 ----------------------------------------------------------------------------------------------------- 15 In 1 5.842583081518907e+00 5.842583081523088e+00 4.18154e-12 1.27338e-11 2 6.855534401246238e+00 6.855534401243969e+00 2.26841e-12 1.20481e-11 3 2.848072862017236e+00 2.848072862015252e+00 1.98463e-12 3.66165e-11 ----------------------------------------------------------------------------------------------------- 16 In 1 1.109779046674081e+01 1.109779046674120e+01 3.90799e-13 1.11910e-12 2 1.656620618585795e+01 1.656620618586205e+01 4.10338e-12 5.51452e-11 3 -1.421926386823501e+01 -1.421926386823912e+01 4.11049e-12 1.47597e-11 ----------------------------------------------------------------------------------------------------- 17 In 1 -9.550303033470399e+00 -9.550303033464504e+00 5.89573e-12 2.33770e-10 * 2 -9.009171458152272e+00 -9.009171458155929e+00 3.65752e-12 2.24816e-11 3 3.497531064108240e+00 3.497531064105662e+00 2.57838e-12 1.66475e-10 * ----------------------------------------------------------------------------------------------------- 18 In 1 2.529730666910912e+00 2.529730666914939e+00 4.02700e-12 1.97651e-11 2 1.920477760856078e+01 1.920477760857244e+01 1.16671e-11 5.48148e-11 3 2.590485914133565e-01 2.590485914156413e-01 2.28484e-12 9.96531e-12 ----------------------------------------------------------------------------------------------------- 19 In 1 -6.709484728620642e+00 -6.709484728619718e+00 9.23706e-13 1.44125e-11 2 -8.028556401021604e+00 -8.028556401022053e+00 4.49418e-13 2.08971e-11 3 1.527096652004122e+01 1.527096652003774e+01 3.47811e-12 5.66285e-11 ----------------------------------------------------------------------------------------------------- 20 In 1 1.465837122617509e+00 1.465837122618303e+00 7.93365e-13 1.54010e-11 2 2.792216477714645e+00 2.792216477714712e+00 6.75016e-14 4.75708e-12 3 8.203150759275787e-01 8.203150759239137e-01 3.66496e-12 6.78302e-12 ----------------------------------------------------------------------------------------------------- 21 In 1 1.744348366575867e+01 1.744348366575550e+01 3.16902e-12 1.03903e-10 2 -7.678519376061699e+00 -7.678519376062385e+00 6.86562e-13 1.49223e-11 3 1.353675097314983e+01 1.353675097315025e+01 4.13891e-13 8.37126e-11 ----------------------------------------------------------------------------------------------------- 22 In 1 3.722434035772435e+00 3.722434035774457e+00 2.02283e-12 2.27995e-11 2 7.027877857416242e+00 7.027877857414096e+00 2.14584e-12 2.84190e-11 3 -1.251560734170259e+01 -1.251560734169527e+01 7.32570e-12 3.19513e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 -1.565811863194016e+00 -1.565811863188267e+00 5.74940e-12 2.75786e-11 2 -7.954980814302391e+00 -7.954980814303385e+00 9.93872e-13 2.83977e-11 3 6.334880945798485e+00 6.334880945797011e+00 1.47438e-12 1.88090e-11 ----------------------------------------------------------------------------------------------------- 24 In 1 -8.367434856558242e+00 -8.367434856559717e+00 1.47438e-12 1.60814e-11 2 -6.190058011953124e+00 -6.190058011938985e+00 1.41389e-11 1.38095e-10 3 4.049442585672863e+00 4.049442585674636e+00 1.77280e-12 1.66063e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 -2.522697929722668e+01 -2.522697929722867e+01 1.98952e-12 1.57446e-10 * 2 -1.185550954843568e+01 -1.185550954843320e+01 2.48690e-12 1.47811e-11 3 1.869613293489528e+01 1.869613293489192e+01 3.36087e-12 6.69935e-11 ----------------------------------------------------------------------------------------------------- 26 In 1 1.064401652986384e+01 1.064401652985935e+01 4.48708e-12 4.25331e-11 2 1.598152830423035e+01 1.598152830423385e+01 3.50475e-12 1.68150e-11 3 5.945545224302156e+00 5.945545224303192e+00 1.03562e-12 9.94493e-12 ----------------------------------------------------------------------------------------------------- 27 In 1 -9.908235386519129e+00 -9.908235386518571e+00 5.57776e-13 2.24443e-11 2 -1.171716686203806e+01 -1.171716686203466e+01 3.40172e-12 9.29319e-11 3 4.112192052168512e+00 4.112192052168237e+00 2.74447e-13 1.10214e-11 ----------------------------------------------------------------------------------------------------- 28 In 1 -8.403503249694166e+00 -8.403503249694097e+00 6.92779e-14 3.70548e-11 2 3.116537769533322e+00 3.116537769537182e+00 3.86047e-12 1.55205e-11 3 7.675008956712806e+00 7.675008956717677e+00 4.87077e-12 6.33956e-10 * ----------------------------------------------------------------------------------------------------- 29 In 1 6.671495843022319e+00 6.671495843014186e+00 8.13305e-12 1.35385e-11 2 -1.918942858273963e+01 -1.918942858274519e+01 5.56000e-12 5.21361e-11 3 1.591285791608364e+00 1.591285791607006e+00 1.35780e-12 1.06626e-11 ----------------------------------------------------------------------------------------------------- 30 In 1 4.209050739312432e+00 4.209050739310233e+00 2.19913e-12 4.98810e-11 2 6.876094897793423e+00 6.876094897791418e+00 2.00462e-12 4.09219e-11 3 2.413749861519364e-01 2.413749861599044e-01 7.96802e-12 5.20622e-12 ----------------------------------------------------------------------------------------------------- 31 In 1 7.137059969581296e+00 7.137059969581082e+00 2.14051e-13 6.98996e-12 2 6.259150249658648e+00 6.259150249657470e+00 1.17861e-12 8.04157e-12 3 5.209317157639502e+00 5.209317157639103e+00 3.98792e-13 3.35154e-11 ----------------------------------------------------------------------------------------------------- 32 In 1 8.162060881546925e+00 8.162060881544162e+00 2.76223e-12 2.06395e-11 2 1.441753793772276e+01 1.441753793771663e+01 6.12665e-12 6.65104e-11 3 7.678247207113103e+00 7.678247207130903e+00 1.78000e-11 1.51363e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 3.30109e-11 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 = Ir | a0 = 3.8782310485839844 | (Configuration in file "config-Ir.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ir 1 1.666347471559422e+00 1.666347471552173e+00 7.24865e-12 5.62466e-11 2 -7.327265878266797e+00 -7.327265878272703e+00 5.90639e-12 1.14083e-10 3 -6.891249096982429e+00 -6.891249096976935e+00 5.49427e-12 3.65441e-11 ----------------------------------------------------------------------------------------------------- 2 Ir 1 3.873940905259049e+01 3.873940905258179e+01 8.69704e-12 4.49063e-11 2 -5.706899690597121e+01 -5.706899690600157e+01 3.03615e-11 5.65805e-11 3 -6.606247111006804e+00 -6.606247111004619e+00 2.18581e-12 1.73372e-11 ----------------------------------------------------------------------------------------------------- 3 Ir 1 -5.470232588682815e+01 -5.470232588682629e+01 1.85452e-12 4.68752e-10 2 -3.803619534985621e+01 -3.803619534986479e+01 8.57625e-12 5.11712e-10 3 -9.850128758216790e+00 -9.850128758214273e+00 2.51710e-12 1.97460e-11 ----------------------------------------------------------------------------------------------------- 4 Ir 1 -8.798698071693645e+00 -8.798698071693002e+00 6.43041e-13 3.24611e-11 2 5.486359209177726e+01 5.486359209172272e+01 5.45413e-11 4.00298e-10 3 -4.298444571013665e+01 -4.298444571014019e+01 3.53850e-12 1.56462e-10 ----------------------------------------------------------------------------------------------------- 5 Ir 1 -2.233987118251051e+01 -2.233987118251774e+01 7.22977e-12 5.27258e-11 2 1.701291413366280e+00 1.701291413369775e+00 3.49520e-12 1.22979e-11 3 -2.569364209688902e+01 -2.569364209689143e+01 2.41585e-12 6.42792e-11 ----------------------------------------------------------------------------------------------------- 6 Ir 1 3.267391090740896e+00 3.267391090736949e+00 3.94618e-12 6.67129e-11 2 5.298703463617846e+01 5.298703463618018e+01 1.71951e-12 7.27638e-10 * 3 -4.045282884578656e+01 -4.045282884577000e+01 1.65628e-11 1.60888e-10 ----------------------------------------------------------------------------------------------------- 7 Ir 1 2.913118018127527e+01 2.913118018134441e+01 6.91429e-11 1.00066e-10 2 -4.823528603463042e+01 -4.823528603460669e+01 2.37250e-11 8.72120e-11 3 6.288304849138650e+01 6.288304849135402e+01 3.24718e-11 2.43837e-10 ----------------------------------------------------------------------------------------------------- 8 Ir 1 2.563429591375528e+01 2.563429591375475e+01 5.32907e-13 7.60423e-11 2 9.060621302562464e+01 9.060621302564728e+01 2.26379e-11 5.27081e-11 3 -4.963902750545021e+01 -4.963902750543908e+01 1.11271e-11 1.82631e-10 ----------------------------------------------------------------------------------------------------- 9 Ir 1 -8.278472569400310e+01 -8.278472569405288e+01 4.97806e-11 1.62181e-09 * 2 9.219913821012474e+00 9.219913821007271e+00 5.20295e-12 4.35545e-11 3 -3.175895340587440e+01 -3.175895340585822e+01 1.61755e-11 2.83293e-11 ----------------------------------------------------------------------------------------------------- 10 Ir 1 -1.155252441294129e+01 -1.155252441294840e+01 7.10187e-12 5.37224e-11 2 2.060670626658555e+01 2.060670626657468e+01 1.08749e-11 2.40306e-11 3 -3.302416383355244e+01 -3.302416383351975e+01 3.26921e-11 5.64988e-10 ----------------------------------------------------------------------------------------------------- 11 Ir 1 9.167552940646397e+01 9.167552940644407e+01 1.98952e-11 4.76376e-10 2 -2.450949460410645e+01 -2.450949460408553e+01 2.09219e-11 1.76620e-10 3 -4.836007815690919e+01 -4.836007815688881e+01 2.03784e-11 2.41279e-10 ----------------------------------------------------------------------------------------------------- 12 Ir 1 -1.342016931267554e+01 -1.342016931265081e+01 2.47287e-11 9.60778e-11 2 4.028060250632628e+01 4.028060250636415e+01 3.78790e-11 1.24835e-10 3 -2.273628288057033e+00 -2.273628288047110e+00 9.92317e-12 4.24274e-11 ----------------------------------------------------------------------------------------------------- 13 Ir 1 1.519902837432947e+01 1.519902837434657e+01 1.71010e-11 4.56133e-11 2 9.553191870748375e-01 9.553191871006157e-01 2.57782e-11 2.04894e-11 3 5.482718455158559e+00 5.482718455153257e+00 5.30243e-12 9.92459e-11 ----------------------------------------------------------------------------------------------------- 14 Ir 1 -7.130862570531211e+00 -7.130862570551159e+00 1.99476e-11 3.32241e-11 2 -6.808992137125266e+00 -6.808992137128065e+00 2.79954e-12 6.76668e-11 3 6.813354105073715e+00 6.813354105073858e+00 1.43885e-13 9.54055e-11 ----------------------------------------------------------------------------------------------------- 15 Ir 1 5.980480104338734e+01 5.980480104339907e+01 1.17240e-11 3.92930e-11 2 -4.659257700371086e+01 -4.659257700372145e+01 1.05871e-11 2.54005e-10 3 -7.546245962876020e+01 -7.546245962875695e+01 3.25429e-12 1.27343e-10 ----------------------------------------------------------------------------------------------------- 16 Ir 1 1.920606143417485e+01 1.920606143417403e+01 8.17124e-13 2.92601e-11 2 3.266252990897396e+01 3.266252990896702e+01 6.93490e-12 1.97133e-10 3 1.245126597146753e+01 1.245126597145875e+01 8.77876e-12 9.95346e-11 ----------------------------------------------------------------------------------------------------- 17 Ir 1 -2.719542103721226e+01 -2.719542103720479e+01 7.46425e-12 5.47047e-11 2 -1.742027977995374e+02 -1.742027977995049e+02 3.25713e-11 5.99670e-10 * 3 -5.280819405174184e+01 -5.280819405171585e+01 2.59845e-11 9.32872e-11 ----------------------------------------------------------------------------------------------------- 18 Ir 1 4.498359329156815e+01 4.498359329158374e+01 1.55964e-11 1.92131e-10 2 3.958653171067044e+01 3.958653171067625e+01 5.81935e-12 5.84421e-11 3 -1.881803649258528e+01 -1.881803649258313e+01 2.14939e-12 1.89779e-10 ----------------------------------------------------------------------------------------------------- 19 Ir 1 2.248657783700203e+01 2.248657783700039e+01 1.64135e-12 4.81677e-11 2 3.123627087270959e+00 3.123627087276040e+00 5.08082e-12 4.60267e-11 3 1.514915936371119e+01 1.514915936371114e+01 5.15143e-14 3.64228e-10 ----------------------------------------------------------------------------------------------------- 20 Ir 1 -2.732339484977168e+01 -2.732339484976080e+01 1.08855e-11 3.70477e-11 2 9.825172418561182e+01 9.825172418556120e+01 5.06191e-11 2.65700e-10 3 8.968467015985283e+01 8.968467015971893e+01 1.33895e-10 2.79272e-10 ----------------------------------------------------------------------------------------------------- 21 Ir 1 9.303750758160673e+00 9.303750758168741e+00 8.06821e-12 1.05659e-10 2 -6.152150618790255e+01 -6.152150618790097e+01 1.58451e-12 9.81970e-11 3 7.122394134589057e+01 7.122394134591177e+01 2.12026e-11 2.76827e-11 ----------------------------------------------------------------------------------------------------- 22 Ir 1 2.050180083377713e+01 2.050180083371748e+01 5.96501e-11 1.16081e-10 2 6.413951591794837e+01 6.413951591794599e+01 2.38742e-12 1.88152e-11 3 -7.872975565215158e+01 -7.872975565214330e+01 8.28493e-12 4.93685e-11 ----------------------------------------------------------------------------------------------------- 23 Ir 1 5.484996603369710e+00 5.484996603360105e+00 9.60476e-12 3.89830e-11 2 -6.028460971912187e+01 -6.028460971909447e+01 2.73985e-11 3.70406e-11 3 4.997567307749563e+01 4.997567307736142e+01 1.34207e-10 1.71880e-10 ----------------------------------------------------------------------------------------------------- 24 Ir 1 -4.253259264257172e+01 -4.253259264256743e+01 4.29168e-12 1.15413e-10 2 -2.689001328973505e+01 -2.689001328976694e+01 3.18927e-11 4.39684e-11 3 1.984029269547996e+01 1.984029269547433e+01 5.62395e-12 1.02517e-10 ----------------------------------------------------------------------------------------------------- 25 Ir 1 -1.066248580898385e+02 -1.066248580898406e+02 2.10321e-12 2.33911e-10 2 -6.871004497442131e+01 -6.871004497438322e+01 3.80851e-11 3.56124e-10 3 6.658577986789881e+01 6.658577986791714e+01 1.83320e-11 2.31466e-10 ----------------------------------------------------------------------------------------------------- 26 Ir 1 6.881111933848405e+01 6.881111933845436e+01 2.96865e-11 6.50573e-11 2 5.070296573113320e+01 5.070296573115910e+01 2.58993e-11 1.11633e-10 3 -7.946633364550820e+00 -7.946633364547394e+00 3.42570e-12 7.56879e-11 ----------------------------------------------------------------------------------------------------- 27 Ir 1 -4.152359013687058e+01 -4.152359013686937e+01 1.20792e-12 4.07283e-11 2 -1.917250350469813e+01 -1.917250350469863e+01 5.04485e-13 1.99535e-10 3 1.153824667738971e+01 1.153824667739743e+01 7.72182e-12 5.64384e-11 ----------------------------------------------------------------------------------------------------- 28 Ir 1 -1.976675185302166e+01 -1.976675185301691e+01 4.74998e-12 1.26832e-11 2 1.219087530179577e+01 1.219087530177461e+01 2.11582e-11 9.93197e-11 3 3.359010766271349e+01 3.359010766274130e+01 2.78106e-11 5.81508e-11 ----------------------------------------------------------------------------------------------------- 29 Ir 1 -4.269726388007198e+01 -4.269726388008682e+01 1.48361e-11 7.77618e-11 2 -2.290618276872564e+01 -2.290618276872578e+01 1.42109e-13 5.35323e-11 3 6.169354994572059e+01 6.169354994571621e+01 4.38405e-12 2.90825e-11 ----------------------------------------------------------------------------------------------------- 30 Ir 1 3.311483971844386e+00 3.311483971842028e+00 2.35767e-12 4.49756e-11 2 3.038384740619669e+01 3.038384740622133e+01 2.46381e-11 7.10045e-11 3 2.689019798474691e+01 2.689019798476962e+01 2.27054e-11 2.48146e-10 ----------------------------------------------------------------------------------------------------- 31 Ir 1 1.995292003261696e+01 1.995292003262726e+01 1.02958e-11 6.83542e-11 2 3.043612677297073e+01 3.043612677298033e+01 9.59233e-12 7.29052e-11 3 -9.391106708579214e-01 -9.391106708596922e-01 1.77081e-12 6.21920e-11 ----------------------------------------------------------------------------------------------------- 32 Ir 1 2.923276298544191e+01 2.923276298543164e+01 1.02638e-11 5.58700e-11 2 2.956804918729145e+01 2.956804918731786e+01 2.64109e-11 2.23881e-10 3 -1.563423134476849e+00 -1.563423134487144e+00 1.02958e-11 6.17064e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 2.69838e-11 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 = K | a0 = 5.583564758300781 | (Configuration in file "config-K.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 K 1 3.462898038126200e-02 3.462898038095966e-02 3.02341e-13 7.96094e-12 2 -7.596882814191475e-01 -7.596882814190369e-01 1.10578e-13 2.61458e-12 3 -1.308311930702767e+00 -1.308311930704545e+00 1.77791e-12 3.74900e-12 ----------------------------------------------------------------------------------------------------- 2 K 1 -1.643836988727022e+00 -1.643836988728721e+00 1.69842e-12 1.20379e-11 2 -5.906668808687462e+00 -5.906668808684152e+00 3.30935e-12 4.83436e-12 3 -4.594089967301204e+00 -4.594089967301229e+00 2.48690e-14 4.37961e-12 ----------------------------------------------------------------------------------------------------- 3 K 1 3.750177234445743e+00 3.750177234446019e+00 2.75779e-13 9.52172e-12 2 -2.971398140633161e+00 -2.971398140633568e+00 4.06786e-13 2.91900e-12 3 -2.888260466312459e+00 -2.888260466312317e+00 1.41664e-13 1.73874e-11 ----------------------------------------------------------------------------------------------------- 4 K 1 -3.907147570102406e+00 -3.907147570100356e+00 2.05080e-12 6.75016e-12 2 4.009896487553738e+00 4.009896487559587e+00 5.84865e-12 4.93383e-12 3 -1.741400701387226e+00 -1.741400701386919e+00 3.06644e-13 5.02709e-12 ----------------------------------------------------------------------------------------------------- 5 K 1 -1.223044105477994e-01 -1.223044105450654e-01 2.73398e-12 6.89057e-12 2 -3.548120936295475e-01 -3.548120936296619e-01 1.14464e-13 4.32554e-12 3 -1.672397893640027e+00 -1.672397893641278e+00 1.25167e-12 2.25953e-12 ----------------------------------------------------------------------------------------------------- 6 K 1 7.950980378162138e+00 7.950980378157784e+00 4.35474e-12 3.16174e-11 2 -7.159922970100465e+00 -7.159922970104452e+00 3.98703e-12 1.45570e-10 * 3 -4.547923105805543e-01 -4.547923105794545e-01 1.09984e-12 1.13876e-12 ----------------------------------------------------------------------------------------------------- 7 K 1 2.660630475465671e+00 2.660630475466585e+00 9.13936e-13 5.49161e-12 2 -1.308980946858175e+00 -1.308980946857189e+00 9.86100e-13 1.65468e-12 3 -1.572378375537108e+00 -1.572378375538219e+00 1.11133e-12 1.94473e-11 ----------------------------------------------------------------------------------------------------- 8 K 1 -1.745119740374095e+00 -1.745119740372633e+00 1.46261e-12 5.87796e-12 2 -4.474477925379548e+00 -4.474477925380786e+00 1.23723e-12 1.06272e-10 * 3 3.464490012761618e+00 3.464490012761700e+00 8.21565e-14 2.86082e-11 ----------------------------------------------------------------------------------------------------- 9 K 1 -4.104559931565784e+00 -4.104559931563483e+00 2.30038e-12 1.16032e-11 2 -2.321641618578053e+00 -2.321641618576588e+00 1.46549e-12 5.67013e-12 3 -4.396399358662181e+00 -4.396399358661389e+00 7.91367e-13 1.07390e-11 ----------------------------------------------------------------------------------------------------- 10 K 1 1.888768906467082e+00 1.888768906467521e+00 4.39426e-13 7.16627e-12 2 8.375478336619328e-01 8.375478336607024e-01 1.23035e-12 6.28186e-12 3 -1.634893322178054e+00 -1.634893322178569e+00 5.15366e-13 3.98193e-12 ----------------------------------------------------------------------------------------------------- 11 K 1 2.074265246539103e+00 2.074265246538909e+00 1.94067e-13 2.65343e-12 2 3.383503186770546e+00 3.383503186770107e+00 4.39204e-13 9.58211e-12 3 7.423504413886246e+00 7.423504413876810e+00 9.43601e-12 1.77103e-11 ----------------------------------------------------------------------------------------------------- 12 K 1 -2.018450727916393e+00 -2.018450727915523e+00 8.70415e-13 4.59499e-12 2 2.928484912689920e+00 2.928484912688379e+00 1.54099e-12 1.33213e-11 3 2.921061825582873e+00 2.921061825584142e+00 1.26965e-12 6.33449e-12 ----------------------------------------------------------------------------------------------------- 13 K 1 -8.062256130445265e+00 -8.062256130444265e+00 1.00009e-12 1.26619e-11 2 9.175111885845791e+00 9.175111885852537e+00 6.74660e-12 2.50449e-11 3 -2.257742501003717e+00 -2.257742501002890e+00 8.26894e-13 9.25748e-12 ----------------------------------------------------------------------------------------------------- 14 K 1 1.970663360539477e+00 1.970663360542732e+00 3.25495e-12 8.55649e-12 2 2.629071784235584e+00 2.629071784236966e+00 1.38245e-12 2.01892e-11 3 -1.584385883992917e+00 -1.584385883993461e+00 5.44675e-13 4.21307e-12 ----------------------------------------------------------------------------------------------------- 15 K 1 4.600657364577738e+00 4.600657364579127e+00 1.38911e-12 6.48041e-10 * 2 2.182114148435092e+00 2.182114148437224e+00 2.13163e-12 6.38911e-12 3 -4.916913914609538e+00 -4.916913914610187e+00 6.49258e-13 3.89990e-11 ----------------------------------------------------------------------------------------------------- 16 K 1 -2.177813710448587e+00 -2.177813710448474e+00 1.13243e-13 1.20242e-11 2 1.048735716603233e+00 1.048735716603710e+00 4.76952e-13 1.08684e-11 3 -1.461160705028897e+00 -1.461160705027880e+00 1.01719e-12 2.23499e-11 ----------------------------------------------------------------------------------------------------- 17 K 1 -4.461763292955814e+00 -4.461763292962581e+00 6.76703e-12 5.17097e-12 2 -3.383367980117016e+00 -3.383367980117494e+00 4.78284e-13 1.79221e-11 3 2.485589571957546e+00 2.485589571957532e+00 1.42109e-14 1.68665e-12 ----------------------------------------------------------------------------------------------------- 18 K 1 5.900141459652557e+00 5.900141459651923e+00 6.33271e-13 1.11751e-11 2 5.990789805255178e+00 5.990789805258049e+00 2.87148e-12 1.51568e-11 3 7.737429245759281e-01 7.737429245734193e-01 2.50877e-12 1.19497e-11 ----------------------------------------------------------------------------------------------------- 19 K 1 -4.056242209643985e-01 -4.056242209662987e-01 1.90020e-12 2.95581e-11 2 -3.494103221355557e+00 -3.494103221361035e+00 5.47740e-12 8.42837e-12 3 2.230494608446438e+00 2.230494608448836e+00 2.39764e-12 4.08384e-12 ----------------------------------------------------------------------------------------------------- 20 K 1 -8.587461636579626e-01 -8.587461636615585e-01 3.59590e-12 8.55549e-12 2 -2.227154144298407e-01 -2.227154144291876e-01 6.53144e-13 9.42796e-12 3 5.437549942351670e-01 5.437549942340391e-01 1.12799e-12 2.23421e-12 ----------------------------------------------------------------------------------------------------- 21 K 1 -2.661952914328447e+00 -2.661952914328050e+00 3.96572e-13 2.10112e-11 2 5.119003256750583e-01 5.119003256744742e-01 5.84088e-13 4.48697e-12 3 2.188179371640049e-01 2.188179371602427e-01 3.76213e-12 7.52881e-12 ----------------------------------------------------------------------------------------------------- 22 K 1 7.728231143888205e-01 7.728231143876161e-01 1.20437e-12 3.29869e-12 2 -2.310644712094698e+00 -2.310644712094557e+00 1.41220e-13 7.42917e-12 3 5.051306383638834e+00 5.051306383637352e+00 1.48237e-12 2.23466e-12 ----------------------------------------------------------------------------------------------------- 23 K 1 6.602222462557576e-01 6.602222462554667e-01 2.90989e-13 8.25329e-12 2 4.547526234907051e-01 4.547526234909430e-01 2.37921e-13 3.73346e-12 3 6.567981159013198e-01 6.567981159021657e-01 8.45990e-13 3.19800e-12 ----------------------------------------------------------------------------------------------------- 24 K 1 1.560654900275897e+00 1.560654900276005e+00 1.07470e-13 1.24412e-11 2 1.582989698932226e+00 1.582989698932920e+00 6.93223e-13 2.00995e-12 3 -5.419409257903687e-01 -5.419409257916998e-01 1.33116e-12 1.07430e-10 * ----------------------------------------------------------------------------------------------------- 25 K 1 -2.248585246727557e+00 -2.248585246727087e+00 4.69402e-13 7.29461e-12 2 7.973046664331098e-01 7.973046664338970e-01 7.87148e-13 7.38376e-12 3 -2.361706598281415e+00 -2.361706598280000e+00 1.41531e-12 6.32561e-12 ----------------------------------------------------------------------------------------------------- 26 K 1 2.004526271375648e+00 2.004526271375899e+00 2.51799e-13 5.05391e-11 2 4.632102221117950e-01 4.632102221132625e-01 1.46749e-12 9.14219e-12 3 -1.586224997293125e+00 -1.586224997293669e+00 5.44453e-13 8.39462e-12 ----------------------------------------------------------------------------------------------------- 27 K 1 8.400731248262534e+00 8.400731248262620e+00 8.52651e-14 6.19522e-11 * 2 -6.375241456431260e+00 -6.375241456428913e+00 2.34657e-12 4.90630e-12 3 1.281494562165112e+00 1.281494562164536e+00 5.75318e-13 9.40181e-12 ----------------------------------------------------------------------------------------------------- 28 K 1 -6.771906184674005e+00 -6.771906184673216e+00 7.89591e-13 3.79616e-11 2 5.579013576082067e+00 5.579013576083562e+00 1.49480e-12 1.60245e-11 3 2.056845799893161e+00 2.056845799892424e+00 7.36744e-13 7.91145e-12 ----------------------------------------------------------------------------------------------------- 29 K 1 -5.744623156107019e+00 -5.744623156101780e+00 5.23848e-12 9.66960e-12 2 -2.458765857975215e+00 -2.458765857977104e+00 1.88916e-12 4.29212e-12 3 3.322566423899321e+00 3.322566423899219e+00 1.01696e-13 3.06031e-11 ----------------------------------------------------------------------------------------------------- 30 K 1 2.957906648379187e+00 2.957906648381150e+00 1.96332e-12 4.14175e-11 2 3.546585827668323e+00 3.546585827673682e+00 5.35882e-12 1.21929e-11 3 -2.399854569281308e-01 -2.399854569288104e-01 6.79651e-13 1.10046e-11 ----------------------------------------------------------------------------------------------------- 31 K 1 3.954731255209867e+00 3.954731255210098e+00 2.30926e-13 2.15294e-12 2 -4.745275996241041e+00 -4.745275996233643e+00 7.39764e-12 8.20322e-12 3 1.937097301948711e+00 1.937097301950721e+00 2.00928e-12 2.20906e-11 ----------------------------------------------------------------------------------------------------- 32 K 1 -4.207818700835929e+00 -4.207818700834248e+00 1.68132e-12 1.69473e-11 2 3.126692722485884e+00 3.126692722485481e+00 4.03233e-13 2.01084e-12 3 8.454204331734059e-01 8.454204331724422e-01 9.63674e-13 2.10240e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 2.23539e-11 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 = Kr | a0 = 3.190614700317383 | (Configuration in file "config-Kr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Kr 1 -9.033927512744720e-02 -9.033927512751418e-02 6.69742e-14 2.89976e-13 2 1.255910704337202e-02 1.255910704336960e-02 2.41994e-15 3.45071e-14 3 -6.696673295013805e-02 -6.696673295013063e-02 7.42462e-15 8.52693e-12 * ----------------------------------------------------------------------------------------------------- 2 Kr 1 -9.588588874525440e-01 -9.588588874537836e-01 1.23956e-12 1.40605e-11 * 2 5.298981057926414e-01 5.298981057925101e-01 1.31339e-13 2.69784e-13 3 8.891811544294031e-03 8.891811544322522e-03 2.84911e-14 5.78131e-14 ----------------------------------------------------------------------------------------------------- 3 Kr 1 1.966865033754494e-01 1.966865033756461e-01 1.96732e-13 7.23033e-14 2 2.295109428885569e-03 2.295109428852493e-03 3.30760e-14 3.71743e-14 3 -9.815243844273627e-02 -9.815243844275010e-02 1.38223e-14 4.61714e-14 ----------------------------------------------------------------------------------------------------- 4 Kr 1 -4.294106027355006e-01 -4.294106027358980e-01 3.97404e-13 3.53195e-12 2 -5.261362588106173e-01 -5.261362588108428e-01 2.25486e-13 1.19693e-12 3 -1.744435577690284e-01 -1.744435577688757e-01 1.52711e-13 5.47229e-13 ----------------------------------------------------------------------------------------------------- 5 Kr 1 4.878058541162759e-01 4.878058541162381e-01 3.78031e-14 1.17517e-13 2 -7.657517103054035e-01 -7.657517103051106e-01 2.92877e-13 2.24976e-12 3 -1.512502923222151e-01 -1.512502923222506e-01 3.54994e-14 4.27602e-13 ----------------------------------------------------------------------------------------------------- 6 Kr 1 -1.704606110117668e-02 -1.704606110117235e-02 4.33334e-15 5.36512e-13 2 1.994491248315313e-01 1.994491248315130e-01 1.82909e-14 8.15154e-13 3 -9.724766548638247e-02 -9.724766548636092e-02 2.15522e-14 5.92831e-13 ----------------------------------------------------------------------------------------------------- 7 Kr 1 2.935740397718895e-01 2.935740397717376e-01 1.51879e-13 1.82798e-12 2 -1.657453900143833e-01 -1.657453900143079e-01 7.54119e-14 1.26868e-12 3 2.665014222483882e-01 2.665014222483720e-01 1.62648e-14 5.90916e-13 ----------------------------------------------------------------------------------------------------- 8 Kr 1 4.814458678849408e-01 4.814458678846652e-01 2.75557e-13 2.17659e-13 2 -2.501786346662596e+00 -2.501786346662717e+00 1.21236e-13 1.14100e-11 * 3 -2.287453219568881e+00 -2.287453219567033e+00 1.84741e-12 1.78924e-11 * ----------------------------------------------------------------------------------------------------- 9 Kr 1 -2.101089261535099e+00 -2.101089261535154e+00 5.46230e-14 2.54508e-11 * 2 -1.967312500024629e+00 -1.967312500025501e+00 8.72413e-13 5.37126e-13 3 -6.291280428908407e-01 -6.291280428905132e-01 3.27516e-13 1.17517e-12 ----------------------------------------------------------------------------------------------------- 10 Kr 1 2.496880495285838e+00 2.496880495284628e+00 1.20925e-12 8.84359e-12 * 2 1.965206156223347e+00 1.965206156222751e+00 5.95746e-13 1.46927e-12 3 2.063732583826807e-01 2.063732583824723e-01 2.08417e-13 6.63775e-13 ----------------------------------------------------------------------------------------------------- 11 Kr 1 -9.213271958806697e-01 -9.213271958802063e-01 4.63407e-13 8.46467e-12 * 2 5.127948143774628e-01 5.127948143779338e-01 4.71068e-13 9.57456e-13 3 -7.414518377675010e-01 -7.414518377662930e-01 1.20803e-12 1.29130e-12 ----------------------------------------------------------------------------------------------------- 12 Kr 1 -3.945831257034662e-01 -3.945831257036531e-01 1.86962e-13 1.41959e-12 2 1.381160500963590e-01 1.381160500963487e-01 1.03806e-14 4.27630e-13 3 3.753602522627996e-01 3.753602522629950e-01 1.95455e-13 1.31029e-12 ----------------------------------------------------------------------------------------------------- 13 Kr 1 3.398428967238235e-01 3.398428967238676e-01 4.41314e-14 4.19664e-13 2 2.788356004008782e-01 2.788356004008629e-01 1.52656e-14 6.60250e-13 3 -2.438131279761724e-02 -2.438131279762934e-02 1.20980e-14 1.91531e-13 ----------------------------------------------------------------------------------------------------- 14 Kr 1 -2.138728764841863e-02 -2.138728764841850e-02 1.24900e-16 1.15252e-13 2 -3.051536938755298e-02 -3.051536938754233e-02 1.06512e-14 1.31343e-13 3 1.253655750149477e-02 1.253655750152154e-02 2.67685e-14 1.39101e-13 ----------------------------------------------------------------------------------------------------- 15 Kr 1 8.474898076468444e-02 8.474898076471397e-02 2.95319e-14 4.98615e-13 2 -9.774639197403369e-01 -9.774639197403396e-01 2.77556e-15 8.17391e-12 * 3 -9.978545662556654e-01 -9.978545662555373e-01 1.28120e-13 2.77323e-12 ----------------------------------------------------------------------------------------------------- 16 Kr 1 -9.493752525905805e-02 -9.493752525901802e-02 4.00235e-14 5.47049e-13 2 6.226865808668502e-02 6.226865808671789e-02 3.28695e-14 2.12080e-13 3 -2.714209440007431e-01 -2.714209440007778e-01 3.46945e-14 7.87703e-13 ----------------------------------------------------------------------------------------------------- 17 Kr 1 -1.324177808059348e-01 -1.324177808061314e-01 1.96593e-13 7.81680e-13 2 3.287914536610281e-02 3.287914536612666e-02 2.38490e-14 1.97301e-13 3 1.936557180546490e-01 1.936557180546369e-01 1.21569e-14 1.64752e-12 ----------------------------------------------------------------------------------------------------- 18 Kr 1 -1.874581809653706e-01 -1.874581809653611e-01 9.52016e-15 7.90756e-14 2 4.905313973387664e-01 4.905313973387712e-01 4.77396e-15 5.86892e-12 * 3 -5.785576393727354e-01 -5.785576393730479e-01 3.12528e-13 3.35254e-12 ----------------------------------------------------------------------------------------------------- 19 Kr 1 -4.067422525986868e-02 -4.067422525985374e-02 1.49394e-14 3.52850e-13 2 -5.058445318926656e-01 -5.058445318928553e-01 1.89626e-13 1.43408e-12 3 3.956818584005680e-01 3.956818584003395e-01 2.28428e-13 1.34615e-12 ----------------------------------------------------------------------------------------------------- 20 Kr 1 -4.368113427872871e-02 -4.368113427875811e-02 2.94001e-14 2.37407e-13 2 4.267772470552528e-02 4.267772470550370e-02 2.15800e-14 1.45030e-13 3 8.830226190671600e-04 8.830226190501371e-04 1.70228e-14 1.73100e-13 ----------------------------------------------------------------------------------------------------- 21 Kr 1 1.951719125405054e-02 1.951719125407382e-02 2.32800e-14 6.67175e-14 2 -1.342070270422024e-01 -1.342070270419805e-01 2.21961e-13 4.86916e-13 3 1.361093950653386e-01 1.361093950653398e-01 1.22125e-15 2.33730e-13 ----------------------------------------------------------------------------------------------------- 22 Kr 1 5.239375913164231e-02 5.239375913164059e-02 1.71391e-15 4.84425e-13 2 -5.917866260868347e-02 -5.917866260865447e-02 2.89976e-14 4.40085e-13 3 -4.983775575643701e-02 -4.983775575646626e-02 2.92474e-14 4.31384e-13 ----------------------------------------------------------------------------------------------------- 23 Kr 1 3.332432163734021e-01 3.332432163733189e-01 8.32112e-14 2.13274e-13 2 -3.237616638113067e-01 -3.237616638115734e-01 2.66731e-13 6.43152e-13 3 -2.615980495336830e-02 -2.615980495335095e-02 1.73576e-14 1.42683e-12 ----------------------------------------------------------------------------------------------------- 24 Kr 1 -2.605660718250855e-01 -2.605660718252003e-01 1.14742e-13 1.71269e-12 2 3.409289436847491e-01 3.409289436848560e-01 1.06859e-13 3.40561e-13 3 9.729989459754684e-02 9.729989459755445e-02 7.60503e-15 9.70751e-14 ----------------------------------------------------------------------------------------------------- 25 Kr 1 -4.035701660742128e-01 -4.035701660737915e-01 4.21219e-13 4.43862e-12 2 -1.072889931567065e-01 -1.072889931566358e-01 7.07490e-14 2.91059e-13 3 -3.206252865074512e-01 -3.206252865074346e-01 1.65978e-14 2.14051e-13 ----------------------------------------------------------------------------------------------------- 26 Kr 1 3.199142791784877e-02 3.199142791788766e-02 3.88925e-14 1.69829e-13 2 3.003114056971909e-01 3.003114056971434e-01 4.74620e-14 4.85390e-13 3 -1.831025212726380e-01 -1.831025212727014e-01 6.33937e-14 1.06698e-12 ----------------------------------------------------------------------------------------------------- 27 Kr 1 5.021817334943374e-01 5.021817334944025e-01 6.51701e-14 2.95874e-13 2 -4.513474753769323e-01 -4.513474753767486e-01 1.83742e-13 4.12304e-12 3 5.441824124234845e-01 5.441824124235198e-01 3.53051e-14 2.92588e-12 ----------------------------------------------------------------------------------------------------- 28 Kr 1 -2.010479589913468e-01 -2.010479589913533e-01 6.55032e-15 3.59546e-13 2 3.695952283375488e-01 3.695952283375386e-01 1.02696e-14 2.19602e-13 3 2.387725287038327e-01 2.387725287038291e-01 3.55271e-15 3.28709e-13 ----------------------------------------------------------------------------------------------------- 29 Kr 1 9.602860396299437e-01 9.602860396300807e-01 1.37002e-13 6.90903e-12 * 2 2.300026453193781e+00 2.300026453193304e+00 4.76952e-13 4.04135e-11 * 3 3.179864512224154e+00 3.179864512224716e+00 5.62217e-13 2.48610e-11 * ----------------------------------------------------------------------------------------------------- 30 Kr 1 6.680778537183764e-02 6.680778537182501e-02 1.26288e-14 3.42851e-13 2 8.863971325531272e-01 8.863971325532470e-01 1.19793e-13 7.03337e-12 * 3 1.036069917981418e+00 1.036069917981332e+00 8.68194e-14 8.38773e-12 * ----------------------------------------------------------------------------------------------------- 31 Kr 1 7.825013915384552e-02 7.825013915379354e-02 5.19723e-14 4.89400e-13 2 1.045424075873649e-02 1.045424075871890e-02 1.75953e-14 7.36113e-14 3 1.029834439416556e-02 1.029834439410729e-02 5.82676e-14 1.38643e-13 ----------------------------------------------------------------------------------------------------- 32 Kr 1 -1.272611896058799e-01 -1.272611896058660e-01 1.39333e-14 7.11098e-14 2 4.111545091732642e-02 4.111545091736341e-02 3.69912e-14 1.45516e-13 3 -4.447288289503668e-03 -4.447288289486642e-03 1.70263e-14 4.91564e-13 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 1.92779e-11 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 = La | a0 = 5.693582534790039 | (Configuration in file "config-La.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 La 1 3.072864430290629e+00 3.072864430291675e+00 1.04627e-12 1.82210e-12 2 2.618060667888856e+00 2.618060667885143e+00 3.71303e-12 4.38449e-12 3 2.579533448930408e+00 2.579533448928956e+00 1.45217e-12 6.86100e-11 ----------------------------------------------------------------------------------------------------- 2 La 1 -1.321796026443099e+01 -1.321796026442776e+01 3.23119e-12 4.13802e-11 2 -6.418483657956439e+00 -6.418483657956696e+00 2.57572e-13 6.07603e-12 3 -5.880465443649713e+00 -5.880465443650771e+00 1.05871e-12 1.79368e-11 ----------------------------------------------------------------------------------------------------- 3 La 1 -4.109748101751623e+00 -4.109748101749539e+00 2.08367e-12 2.69917e-11 2 -8.330953197440849e-01 -8.330953197431962e-01 8.88734e-13 2.54855e-11 3 -1.283688530899144e+00 -1.283688530894588e+00 4.55613e-12 2.53959e-11 ----------------------------------------------------------------------------------------------------- 4 La 1 4.512287126267380e+00 4.512287126268019e+00 6.38600e-13 2.06413e-11 2 -8.442811900517263e+00 -8.442811900511641e+00 5.62217e-12 5.50351e-11 3 -6.929746721425213e+00 -6.929746721426749e+00 1.53655e-12 3.08837e-11 ----------------------------------------------------------------------------------------------------- 5 La 1 3.590123177534303e-03 3.590123174675686e-03 2.85862e-12 2.51536e-12 2 -1.008621450161605e+01 -1.008621450161886e+01 2.81730e-12 1.44915e-11 3 -4.132784796356250e+00 -4.132784796354727e+00 1.52323e-12 1.48077e-11 ----------------------------------------------------------------------------------------------------- 6 La 1 6.739817375542999e+00 6.739817375544830e+00 1.83142e-12 3.37161e-11 2 1.708470596638561e+01 1.708470596639259e+01 6.98108e-12 7.59357e-11 3 -1.649721300006908e+01 -1.649721300006642e+01 2.66098e-12 3.08091e-11 ----------------------------------------------------------------------------------------------------- 7 La 1 2.266555834328076e+00 2.266555834327573e+00 5.03153e-13 1.24336e-11 2 -1.296018911092035e+01 -1.296018911092413e+01 3.77831e-12 2.60485e-11 3 1.296965072902457e+01 1.296965072902633e+01 1.76392e-12 3.82023e-10 * ----------------------------------------------------------------------------------------------------- 8 La 1 -7.023778780185987e+00 -7.023778780186199e+00 2.12275e-13 3.47891e-11 2 3.163350372838106e+00 3.163350372836402e+00 1.70397e-12 2.61622e-11 3 1.339675756816104e+01 1.339675756816252e+01 1.48503e-12 2.45315e-11 ----------------------------------------------------------------------------------------------------- 9 La 1 -9.074315794509296e+00 -9.074315794514948e+00 5.65237e-12 4.86331e-11 2 -1.179536707424069e+01 -1.179536707424477e+01 4.07496e-12 1.28683e-10 3 -1.916121151289506e+01 -1.916121151289223e+01 2.82796e-12 1.63666e-10 ----------------------------------------------------------------------------------------------------- 10 La 1 -1.550641744159098e+01 -1.550641744159532e+01 4.34497e-12 8.66152e-12 2 2.331919717129677e+01 2.331919717129804e+01 1.26121e-12 1.10756e-10 3 -8.779002113879519e+00 -8.779002113874663e+00 4.85656e-12 3.12035e-11 ----------------------------------------------------------------------------------------------------- 11 La 1 -4.355947765514715e+00 -4.355947765514301e+00 4.13891e-13 3.47553e-11 2 -1.247635370887267e+01 -1.247635370888097e+01 8.30624e-12 3.03437e-11 3 3.192918838272800e+01 3.192918838274119e+01 1.31912e-11 6.12701e-11 ----------------------------------------------------------------------------------------------------- 12 La 1 -6.889704893549992e-01 -6.889704893592420e-01 4.24283e-12 3.23207e-11 2 1.403560757664709e+01 1.403560757665088e+01 3.78719e-12 1.29699e-10 3 1.082761506138090e+01 1.082761506137883e+01 2.06768e-12 3.99840e-11 ----------------------------------------------------------------------------------------------------- 13 La 1 7.627171100834730e+00 7.627171100835261e+00 5.30243e-13 1.06919e-11 2 -3.299677213593981e+01 -3.299677213594156e+01 1.75504e-12 1.48809e-10 3 -2.516959988444303e+01 -2.516959988444209e+01 9.45022e-13 1.10127e-10 ----------------------------------------------------------------------------------------------------- 14 La 1 2.390348346855022e+01 2.390348346856333e+01 1.31095e-11 5.57669e-11 2 3.554068794691243e+01 3.554068794691636e+01 3.92930e-12 2.11024e-10 * 3 -3.922322095583379e+01 -3.922322095584062e+01 6.82832e-12 9.59020e-11 ----------------------------------------------------------------------------------------------------- 15 La 1 2.740899879347274e+01 2.740899879347011e+01 2.62901e-12 6.31992e-11 2 -4.784318052504145e+01 -4.784318052502628e+01 1.51772e-11 8.40714e-11 3 2.673081875305520e+01 2.673081875304951e+01 5.68789e-12 1.15676e-11 ----------------------------------------------------------------------------------------------------- 16 La 1 -2.838471268435863e+01 -2.838471268436084e+01 2.21689e-12 3.31966e-11 2 3.420987888737807e+01 3.420987888738720e+01 9.13047e-12 1.17096e-09 * 3 2.267712604521606e+01 2.267712604520687e+01 9.19442e-12 1.40222e-10 ----------------------------------------------------------------------------------------------------- 17 La 1 2.337167447508504e+00 2.337167447493647e+00 1.48566e-11 2.06959e-11 2 -2.384799223526999e+00 -2.384799223518852e+00 8.14682e-12 9.09228e-12 3 -2.103076765511133e+00 -2.103076765507443e+00 3.68949e-12 4.74745e-11 ----------------------------------------------------------------------------------------------------- 18 La 1 -1.331081397416154e+01 -1.331081397415567e+01 5.86553e-12 3.87264e-11 2 7.112110820178886e+00 7.112110820183386e+00 4.50040e-12 4.44826e-11 3 -2.143758456278848e+01 -2.143758456278757e+01 9.09495e-13 4.80302e-10 * ----------------------------------------------------------------------------------------------------- 19 La 1 -4.744765759611585e+00 -4.744765759612756e+00 1.17062e-12 1.66853e-11 2 -6.918929002288706e+00 -6.918929002291835e+00 3.12905e-12 9.99396e-11 3 4.306151995809422e+00 4.306151995820465e+00 1.10427e-11 1.99769e-11 ----------------------------------------------------------------------------------------------------- 20 La 1 -5.706144520262830e+00 -5.706144520265244e+00 2.41407e-12 1.16209e-11 2 -1.516528122304055e+01 -1.516528122304543e+01 4.87610e-12 1.27962e-10 3 1.302203028436521e+01 1.302203028436339e+01 1.82432e-12 6.54019e-11 ----------------------------------------------------------------------------------------------------- 21 La 1 -4.020471820452958e-01 -4.020471820465093e-01 1.21353e-12 3.32493e-11 2 3.217612511891490e+00 3.217612511878625e+00 1.28648e-11 5.11902e-11 3 -6.167491243500010e+00 -6.167491243502496e+00 2.48690e-12 1.66347e-11 ----------------------------------------------------------------------------------------------------- 22 La 1 2.000514211233811e-01 2.000514211166287e-01 6.75238e-12 4.76377e-11 2 -3.684376380101761e+00 -3.684376380109569e+00 7.80798e-12 3.57794e-11 3 4.663514483271303e+00 4.663514483275736e+00 4.43290e-12 1.88312e-11 ----------------------------------------------------------------------------------------------------- 23 La 1 7.954572291070205e-01 7.954572291133176e-01 6.29707e-12 5.07512e-11 2 3.220625281396482e+00 3.220625281396924e+00 4.41869e-13 7.15255e-11 3 9.608217076061437e-01 9.608217076025739e-01 3.56981e-12 5.92471e-12 ----------------------------------------------------------------------------------------------------- 24 La 1 2.114298503747557e+01 2.114298503748725e+01 1.16849e-11 4.00213e-11 2 -5.848495204933631e-01 -5.848495204974443e-01 4.08118e-12 5.79059e-10 * 3 1.460933063626125e+01 1.460933063626771e+01 6.45883e-12 8.99840e-10 * ----------------------------------------------------------------------------------------------------- 25 La 1 -5.253067625657353e+00 -5.253067625652342e+00 5.01110e-12 2.45945e-11 2 1.590874187875811e+01 1.590874187876294e+01 4.83524e-12 2.11493e-11 3 -1.105573570139441e+01 -1.105573570141780e+01 2.33893e-11 4.55849e-11 ----------------------------------------------------------------------------------------------------- 26 La 1 -1.968834552176235e+01 -1.968834552173764e+01 2.47127e-11 2.19416e-11 2 1.628027555389658e+01 1.628027555388226e+01 1.43174e-11 3.55982e-11 3 -3.440534752641386e+01 -3.440534752638631e+01 2.75477e-11 4.60645e-11 ----------------------------------------------------------------------------------------------------- 27 La 1 1.284038985446771e+01 1.284038985446425e+01 3.45679e-12 3.18519e-11 2 -5.820399983318013e+00 -5.820399983315709e+00 2.30393e-12 9.36291e-11 3 2.165222256125915e+01 2.165222256127218e+01 1.30314e-11 6.84821e-11 ----------------------------------------------------------------------------------------------------- 28 La 1 -4.341814484722070e+00 -4.341814484726897e+00 4.82725e-12 9.29461e-11 2 2.690885904058422e+00 2.690885904051491e+00 6.93090e-12 4.81863e-11 3 1.207948412573420e+00 1.207948412570148e+00 3.27205e-12 2.91982e-11 ----------------------------------------------------------------------------------------------------- 29 La 1 -7.803292255704964e+00 -7.803292255705769e+00 8.05578e-13 1.21582e-10 2 -2.478338695638484e+01 -2.478338695640884e+01 2.40021e-11 4.94289e-11 3 -2.431125957690797e+01 -2.431125957689838e+01 9.58877e-12 1.14930e-11 ----------------------------------------------------------------------------------------------------- 30 La 1 8.357627992266515e+00 8.357627992270855e+00 4.33964e-12 6.59259e-11 2 1.372242648891153e+01 1.372242648891649e+01 4.96492e-12 8.69047e-11 3 3.876731201881029e+00 3.876731201898199e+00 1.71707e-11 4.07065e-11 ----------------------------------------------------------------------------------------------------- 31 La 1 4.279156788555547e+00 4.279156788583225e+00 2.76774e-11 4.16662e-11 2 -4.511765675651739e+00 -4.511765675649277e+00 2.46203e-12 1.30651e-12 3 9.502691309121216e+00 9.502691309123092e+00 1.87583e-12 3.00435e-11 ----------------------------------------------------------------------------------------------------- 32 La 1 1.812453862265666e+01 1.812453862264710e+01 9.55680e-12 7.50013e-11 2 1.558208887121634e+01 1.558208887122493e+01 8.59046e-12 3.84510e-11 3 3.162529575532237e+01 3.162529575534455e+01 2.21796e-11 3.75877e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 7.96245e-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 = Li | a0 = 3.5206689834594727 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -1.103433878383749e+01 -1.103433878383593e+01 1.55786e-12 2.76508e-11 2 -1.198670418767023e+01 -1.198670418767048e+01 2.52243e-13 4.68017e-11 3 -1.140408502991025e+00 -1.140408502995305e+00 4.28013e-12 3.42482e-12 ----------------------------------------------------------------------------------------------------- 2 Li 1 1.910231746526176e+01 1.910231746524325e+01 1.85061e-11 9.48539e-11 2 7.906522352332009e+00 7.906522352333365e+00 1.35625e-12 2.64020e-11 3 -2.620612417105984e-02 -2.620612417043192e-02 6.27921e-13 5.74464e-12 ----------------------------------------------------------------------------------------------------- 3 Li 1 -3.098554973688077e+01 -3.098554973687082e+01 9.94405e-12 4.84164e-11 2 -5.892595987319447e-01 -5.892595987332836e-01 1.33893e-12 1.86851e-12 3 3.696236965393437e+01 3.696236965392040e+01 1.39693e-11 2.90115e-11 ----------------------------------------------------------------------------------------------------- 4 Li 1 2.638286815058357e+00 2.638286815059371e+00 1.01430e-12 2.28022e-11 2 -5.569642836651893e+00 -5.569642836649963e+00 1.93001e-12 1.25970e-11 3 5.413546659430709e+00 5.413546659433805e+00 3.09530e-12 1.57856e-11 ----------------------------------------------------------------------------------------------------- 5 Li 1 1.554134934401579e+01 1.554134934401571e+01 8.52651e-14 2.59408e-10 2 -8.821262585913727e+00 -8.821262585906160e+00 7.56728e-12 1.85789e-11 3 -4.652959753174897e+01 -4.652959753175177e+01 2.79954e-12 4.81037e-12 ----------------------------------------------------------------------------------------------------- 6 Li 1 8.307221725628853e+00 8.307221725628217e+00 6.35936e-13 7.67209e-12 2 2.270885929969749e+00 2.270885929970948e+00 1.19860e-12 1.21592e-11 3 -2.192182040267459e+01 -2.192182040267727e+01 2.68230e-12 1.75078e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 4.722799647996250e+01 4.722799647996463e+01 2.13163e-12 2.31381e-10 2 -3.679637959734690e+01 -3.679637959733650e+01 1.03952e-11 2.25100e-11 3 1.254623413304670e+01 1.254623413304956e+01 2.86704e-12 2.34124e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -3.660776152137477e+01 -3.660776152136599e+01 8.78231e-12 9.08500e-11 2 4.883379965186960e+01 4.883379965188310e+01 1.35003e-11 1.05771e-10 3 3.680230506823437e+00 3.680230506822610e+00 8.27338e-13 3.38809e-11 ----------------------------------------------------------------------------------------------------- 9 Li 1 -1.140840849474224e+01 -1.140840849473269e+01 9.55147e-12 1.42197e-11 2 1.513010935123598e+01 1.513010935122318e+01 1.28022e-11 4.86136e-11 3 -4.796767023479760e+00 -4.796767023481299e+00 1.53833e-12 2.43778e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 -3.581092603331590e+01 -3.581092603331619e+01 2.91323e-13 1.10632e-10 2 5.012471365757372e+01 5.012471365758057e+01 6.84963e-12 1.09367e-10 3 -2.055177091055081e+01 -2.055177091055119e+01 3.80140e-13 3.09122e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 -7.506333082371048e+00 -7.506333082371395e+00 3.46390e-13 3.87654e-11 2 -3.071277928704503e+01 -3.071277928705406e+01 9.02745e-12 1.20423e-10 3 2.278714857211131e+01 2.278714857213920e+01 2.78888e-11 1.89281e-10 ----------------------------------------------------------------------------------------------------- 12 Li 1 -1.204491598675362e+01 -1.204491598675586e+01 2.23821e-12 1.14916e-10 2 3.910114286734240e+00 3.910114286730646e+00 3.59446e-12 2.47526e-11 3 -1.716181983181485e+01 -1.716181983181180e+01 3.04468e-12 3.47136e-11 ----------------------------------------------------------------------------------------------------- 13 Li 1 2.982392991894010e+01 2.982392991896828e+01 2.81766e-11 1.15229e-10 2 -3.849159142709276e+01 -3.849159142710890e+01 1.61435e-11 3.71969e-11 3 -1.580578995513040e+01 -1.580578995512749e+01 2.91145e-12 4.74625e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 5.510630623727241e+01 5.510630623720755e+01 6.48512e-11 3.81320e-10 * 2 1.315589684073232e+01 1.315589684073267e+01 3.44613e-13 5.93090e-11 3 -6.121191767934134e+01 -6.121191767935549e+01 1.41469e-11 2.05510e-10 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.055653818078910e+01 2.055653818078858e+01 5.22249e-13 8.87468e-12 2 -1.889395532076906e+01 -1.889395532077732e+01 8.26716e-12 5.62359e-11 3 1.203585937719251e+01 1.203585937719238e+01 1.33227e-13 2.28120e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -6.510412015546065e+01 -6.510412015543700e+01 2.36469e-11 1.76300e-10 2 2.342964652830435e+01 2.342964652831143e+01 7.07701e-12 3.23688e-11 3 6.709187589649864e+01 6.709187589651798e+01 1.93410e-11 1.40687e-10 ----------------------------------------------------------------------------------------------------- 17 Li 1 -3.645611367744158e+00 -3.645611367745921e+00 1.76392e-12 1.36864e-11 2 -1.332369293148256e+01 -1.332369293148495e+01 2.38565e-12 9.21023e-11 3 -2.062794343168301e+01 -2.062794343169416e+01 1.11484e-11 2.59455e-11 ----------------------------------------------------------------------------------------------------- 18 Li 1 -3.075050662943689e+01 -3.075050662941019e+01 2.66986e-11 1.81011e-11 2 -3.813395389071334e+01 -3.813395389070343e+01 9.91207e-12 1.14966e-11 3 -6.591027187868966e+01 -6.591027187869254e+01 2.88480e-12 5.19975e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 1.884661858481126e+01 1.884661858481958e+01 8.32046e-12 2.17604e-11 2 -1.232388270829506e+01 -1.232388270829466e+01 3.99680e-13 1.03988e-11 3 5.295596015154111e+00 5.295596015157127e+00 3.01625e-12 1.56541e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 -1.238554606790170e+01 -1.238554606790305e+01 1.34470e-12 8.09539e-11 2 2.502528462981294e+01 2.502528462983840e+01 2.54587e-11 2.62510e-11 3 1.441217808277516e+01 1.441217808278479e+01 9.63318e-12 8.21387e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 -1.059229542499800e+01 -1.059229542500031e+01 2.30926e-12 8.02913e-12 2 -1.661578490452719e+01 -1.661578490451899e+01 8.20677e-12 2.96190e-11 3 8.338164062767399e+00 8.338164062767371e+00 2.84217e-14 1.09015e-11 ----------------------------------------------------------------------------------------------------- 22 Li 1 4.242097983664797e+01 4.242097983664726e+01 7.03437e-13 5.39018e-11 2 -5.155564053035725e+01 -5.155564053035754e+01 2.84217e-13 4.84661e-11 3 -1.588672267795311e+01 -1.588672267794680e+01 6.31495e-12 5.31397e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 2.583046751928008e+00 2.583046751930272e+00 2.26397e-12 6.31273e-12 2 -3.711954257455247e-01 -3.711954257411211e-01 4.40359e-12 9.71256e-12 3 5.625965894607032e+00 5.625965894603811e+00 3.22053e-12 1.47660e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 2.885427927740949e+01 2.885427927741199e+01 2.49401e-12 1.58010e-10 2 -1.988763368834566e+01 -1.988763368833354e+01 1.21148e-11 5.43885e-11 3 5.340930266685289e+01 5.340930266688728e+01 3.43903e-11 2.62759e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -7.786019733745019e+01 -7.786019733743694e+01 1.32445e-11 3.38360e-11 2 -3.099751939825696e+01 -3.099751939825491e+01 2.04636e-12 2.77787e-11 3 -5.349157248024377e+01 -5.349157248023362e+01 1.01466e-11 1.55232e-10 ----------------------------------------------------------------------------------------------------- 26 Li 1 4.183620814260610e+01 4.183620814264372e+01 3.76232e-11 9.96110e-11 2 3.356079568765735e+01 3.356079568765973e+01 2.38032e-12 7.39178e-11 3 3.085598542358553e+00 3.085598542362134e+00 3.58069e-12 8.41993e-12 ----------------------------------------------------------------------------------------------------- 27 Li 1 4.466795594201074e+01 4.466795594200010e+01 1.06439e-11 5.69074e-11 2 2.556267347625414e+01 2.556267347624809e+01 6.05027e-12 3.10720e-11 3 8.415349759200048e+01 8.415349759198327e+01 1.72093e-11 3.36158e-10 * ----------------------------------------------------------------------------------------------------- 28 Li 1 -7.043614631145642e+00 -7.043614631143728e+00 1.91402e-12 8.33262e-11 2 9.354330428365332e+00 9.354330428364261e+00 1.07114e-12 8.69527e-12 3 1.401119688236327e+01 1.401119688236384e+01 5.75540e-13 2.37481e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -3.072432658363397e+01 -3.072432658363299e+01 9.80549e-13 1.73799e-11 2 5.354058118803331e+01 5.354058118803619e+01 2.88480e-12 3.73319e-11 3 -2.593491519859919e+01 -2.593491519860056e+01 1.36779e-12 4.10267e-11 ----------------------------------------------------------------------------------------------------- 30 Li 1 -5.704622836880487e-01 -5.704622836857893e-01 2.25941e-12 7.74614e-12 2 8.907882047577594e+00 8.907882047586693e+00 9.09850e-12 9.71312e-12 3 -7.525264754550968e+00 -7.525264754549968e+00 1.00009e-12 1.25615e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 6.961823184896680e+00 6.961823184896720e+00 3.99680e-14 1.14539e-11 2 1.630718884996264e+01 1.630718884996369e+01 1.05160e-12 3.03402e-11 3 3.017586965854173e+01 3.017586965851756e+01 2.41727e-11 1.62498e-10 ----------------------------------------------------------------------------------------------------- 32 Li 1 -3.999437665040578e-01 -3.999437665050579e-01 1.00009e-12 7.27784e-12 2 -1.949546587470199e+00 -1.949546587473213e+00 3.01381e-12 1.64202e-12 3 -5.018458128357512e-01 -5.018458128373954e-01 1.64413e-12 1.24144e-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 = 2, direction = 3: |F_model - F_numer| error = ----------------------- = 2.39609e-11 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 = Lr | a0 = 4.428337097167969 | (Configuration in file "config-Lr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lr 1 -8.819812028116989e+00 -8.819812028119815e+00 2.82618e-12 1.79661e-10 * 2 -1.779390058888070e+01 -1.779390058887492e+01 5.78737e-12 2.34373e-11 3 -4.456656942769252e+00 -4.456656942771647e+00 2.39542e-12 4.25171e-12 ----------------------------------------------------------------------------------------------------- 2 Lr 1 6.494252564847455e+00 6.494252564844992e+00 2.46292e-12 5.19575e-11 2 2.234577972689551e+01 2.234577972688055e+01 1.49676e-11 1.59517e-11 3 -4.398574453636488e+00 -4.398574453636304e+00 1.84741e-13 1.52136e-11 ----------------------------------------------------------------------------------------------------- 3 Lr 1 -1.787458321095061e+01 -1.787458321095238e+01 1.76925e-12 8.10338e-11 2 -5.819759170141611e+00 -5.819759170141236e+00 3.75699e-13 2.06679e-11 3 -5.627099805785195e+00 -5.627099805780175e+00 5.01998e-12 9.20330e-12 ----------------------------------------------------------------------------------------------------- 4 Lr 1 -4.627351582394315e+00 -4.627351582392993e+00 1.32161e-12 7.29194e-13 2 8.242421563520541e+00 8.242421563519660e+00 8.81073e-13 3.12426e-11 3 1.064964837466428e+01 1.064964837465915e+01 5.13189e-12 5.98774e-11 ----------------------------------------------------------------------------------------------------- 5 Lr 1 1.262625378740859e+01 1.262625378741090e+01 2.30749e-12 4.98090e-12 2 -6.945842557446307e+00 -6.945842557445522e+00 7.84262e-13 1.92735e-11 3 -3.854252256988401e+00 -3.854252256986371e+00 2.03038e-12 5.92992e-12 ----------------------------------------------------------------------------------------------------- 6 Lr 1 -2.555654061582876e+00 -2.555654061579093e+00 3.78320e-12 2.36082e-11 2 -1.800606206896791e+01 -1.800606206898104e+01 1.31273e-11 3.69589e-11 3 -1.771744875988033e+01 -1.771744875988968e+01 9.35430e-12 9.52483e-12 ----------------------------------------------------------------------------------------------------- 7 Lr 1 -1.145120507645357e+00 -1.145120507645720e+00 3.63265e-13 9.75264e-12 2 2.468248543840192e+00 2.468248543839304e+00 8.88178e-13 7.60592e-12 3 -1.872010005120385e+00 -1.872010005118848e+00 1.53655e-12 1.71843e-11 ----------------------------------------------------------------------------------------------------- 8 Lr 1 6.364292104044350e+00 6.364292104042852e+00 1.49747e-12 1.89626e-11 2 -4.739443820712558e+00 -4.739443820722903e+00 1.03446e-11 3.33173e-11 3 -1.029230895698376e+00 -1.029230895697533e+00 8.43325e-13 1.05211e-11 ----------------------------------------------------------------------------------------------------- 9 Lr 1 -1.006712470346377e+00 -1.006712470346991e+00 6.14619e-13 5.98810e-12 2 -1.753722336167040e+01 -1.753722336166257e+01 7.82308e-12 1.27365e-10 3 -1.881808936274341e+01 -1.881808936275650e+01 1.30917e-11 6.65530e-11 ----------------------------------------------------------------------------------------------------- 10 Lr 1 -1.568083583731327e+01 -1.568083583731559e+01 2.31459e-12 1.63087e-11 2 1.428926113744058e+01 1.428926113744317e+01 2.58638e-12 4.92459e-11 3 -9.469676990405521e+00 -9.469676990405290e+00 2.30926e-13 7.99893e-12 ----------------------------------------------------------------------------------------------------- 11 Lr 1 6.788374632611360e+00 6.788374632615450e+00 4.09006e-12 1.54083e-09 * 2 -3.500648324831697e+01 -3.500648324831855e+01 1.58451e-12 1.17147e-10 3 -3.056517490711138e+01 -3.056517490710000e+01 1.13864e-11 4.15348e-11 ----------------------------------------------------------------------------------------------------- 12 Lr 1 -1.160944052527669e+01 -1.160944052527512e+01 1.56319e-12 2.95088e-11 2 1.943341917544910e+01 1.943341917542916e+01 1.99449e-11 1.29567e-10 3 1.279983078569754e+01 1.279983078571076e+01 1.32268e-11 3.35199e-11 ----------------------------------------------------------------------------------------------------- 13 Lr 1 7.799101542948251e+00 7.799101542944072e+00 4.17888e-12 4.24087e-11 2 -1.135325320624264e+01 -1.135325320622815e+01 1.44951e-11 7.39071e-11 3 -4.248900464741181e+00 -4.248900464742796e+00 1.61471e-12 2.83595e-12 ----------------------------------------------------------------------------------------------------- 14 Lr 1 2.479474988869328e+00 2.479474988871377e+00 2.04903e-12 1.45368e-11 2 3.504185810095758e+00 3.504185810100734e+00 4.97646e-12 1.31322e-11 3 -3.487421839670226e+00 -3.487421839664026e+00 6.19993e-12 2.00435e-11 ----------------------------------------------------------------------------------------------------- 15 Lr 1 4.641215540553716e-01 4.641215540609343e-01 5.56266e-12 2.52026e-11 2 1.693062570649683e+01 1.693062570650939e+01 1.25588e-11 7.40354e-10 * 3 2.373074346086573e+01 2.373074346086352e+01 2.21334e-12 6.62013e-09 * ----------------------------------------------------------------------------------------------------- 16 Lr 1 1.004380575855202e+01 1.004380575855161e+01 4.10338e-13 9.87246e-11 2 1.220756351811998e+00 1.220756351809308e+00 2.68985e-12 3.72606e-11 3 1.173240998608656e+01 1.173240998608009e+01 6.46594e-12 4.05098e-11 ----------------------------------------------------------------------------------------------------- 17 Lr 1 2.335351274026324e+00 2.335351274028088e+00 1.76437e-12 9.18332e-12 2 1.799759193959418e+00 1.799759193960522e+00 1.10356e-12 1.36819e-11 3 -9.670338512514010e-01 -9.670338512471185e-01 4.28246e-12 1.06301e-11 ----------------------------------------------------------------------------------------------------- 18 Lr 1 1.383017317040138e+01 1.383017317040305e+01 1.67333e-12 8.15028e-11 2 -1.548618948825040e+01 -1.548618948824946e+01 9.39693e-13 7.47900e-11 3 6.917749356210718e+00 6.917749356199970e+00 1.07478e-11 6.64695e-11 ----------------------------------------------------------------------------------------------------- 19 Lr 1 -1.438108999615442e+00 -1.438108999614813e+00 6.28830e-13 2.69162e-12 2 1.133899218823612e+00 1.133899218824038e+00 4.25437e-13 9.17222e-12 3 -2.120465893933381e+00 -2.120465893930967e+00 2.41362e-12 3.33795e-11 ----------------------------------------------------------------------------------------------------- 20 Lr 1 1.017699484571549e+00 1.017699484576800e+00 5.25113e-12 4.72888e-12 2 -7.399290444725880e+00 -7.399290444740544e+00 1.46638e-11 2.64784e-11 3 8.135561807909504e+00 8.135561807906987e+00 2.51710e-12 6.81908e-11 ----------------------------------------------------------------------------------------------------- 21 Lr 1 8.062730951934226e+00 8.062730951934645e+00 4.19220e-13 4.40501e-11 2 -3.344309401535949e+00 -3.344309401537518e+00 1.56897e-12 8.30225e-12 3 1.152079232802069e+01 1.152079232802751e+01 6.82654e-12 3.95115e-11 ----------------------------------------------------------------------------------------------------- 22 Lr 1 7.737819523827390e+00 7.737819523818077e+00 9.31344e-12 3.15232e-11 2 -5.061345692090611e+00 -5.061345692093339e+00 2.72848e-12 1.84004e-11 3 -3.229405442288719e+00 -3.229405442292286e+00 3.56692e-12 1.20986e-09 * ----------------------------------------------------------------------------------------------------- 23 Lr 1 1.448629904649145e+00 1.448629904646423e+00 2.72160e-12 9.65938e-12 2 -1.462494838078230e+00 -1.462494838086182e+00 7.95208e-12 1.11742e-11 3 -1.298169285369730e+00 -1.298169285366460e+00 3.27005e-12 2.91123e-12 ----------------------------------------------------------------------------------------------------- 24 Lr 1 -6.794743354107654e+00 -6.794743354093679e+00 1.39746e-11 1.42975e-10 2 2.882162699565018e+00 2.882162699554708e+00 1.03095e-11 1.65277e-11 3 2.495392308402873e+00 2.495392308418209e+00 1.53357e-11 2.78710e-11 ----------------------------------------------------------------------------------------------------- 25 Lr 1 -1.840562448497517e+01 -1.840562448497296e+01 2.20624e-12 9.80016e-11 2 1.295677034156640e+01 1.295677034157860e+01 1.22053e-11 4.38174e-11 3 -1.206212986582354e+01 -1.206212986582026e+01 3.28448e-12 2.96136e-11 ----------------------------------------------------------------------------------------------------- 26 Lr 1 9.256466050383629e+00 9.256466050387450e+00 3.82094e-12 1.75753e-11 2 3.477038524061686e+01 3.477038524059930e+01 1.75646e-11 1.06120e-10 3 2.516768378319377e+01 2.516768378324722e+01 5.34470e-11 1.25763e-10 ----------------------------------------------------------------------------------------------------- 27 Lr 1 7.376545859573170e+00 7.376545859572992e+00 1.77636e-13 5.14806e-11 2 -2.498790972843175e+01 -2.498790972844998e+01 1.82361e-11 5.52944e-11 3 7.674108356679647e+00 7.674108356678055e+00 1.59162e-12 1.28226e-11 ----------------------------------------------------------------------------------------------------- 28 Lr 1 -1.708441887247938e+01 -1.708441887249028e+01 1.08997e-11 1.71134e-11 2 1.456921193067395e+01 1.456921193067187e+01 2.07656e-12 1.68843e-11 3 8.311474273983837e+00 8.311474273979046e+00 4.79083e-12 2.81890e-11 ----------------------------------------------------------------------------------------------------- 29 Lr 1 -1.580898383731375e+01 -1.580898383730322e+01 1.05285e-11 9.15268e-11 2 8.125535935634478e+00 8.125535935638796e+00 4.31832e-12 2.21121e-11 3 -1.525713718136521e+01 -1.525713718135761e+01 7.59748e-12 4.00426e-11 ----------------------------------------------------------------------------------------------------- 30 Lr 1 -2.804317625861598e+00 -2.804317625865071e+00 3.47278e-12 6.55120e-12 2 -2.951111158388167e+00 -2.951111158387678e+00 4.88942e-13 2.24896e-11 3 -3.745648382144132e-01 -3.745648382164405e-01 2.02732e-12 9.51450e-12 ----------------------------------------------------------------------------------------------------- 31 Lr 1 1.323448957309876e+01 1.323448957309893e+01 1.74083e-13 2.14762e-11 2 5.650626458068082e+00 5.650626458069499e+00 1.41664e-12 2.79226e-11 3 1.301296318450812e+01 1.301296318451342e+01 5.29710e-12 2.22293e-11 ----------------------------------------------------------------------------------------------------- 32 Lr 1 8.296124672177189e+00 8.296124672165989e+00 1.11999e-11 1.14397e-11 2 7.571569739421752e+00 7.571569739416933e+00 4.81926e-12 7.78400e-12 3 -1.294914963426721e+00 -1.294914963426693e+00 2.79776e-14 2.24198e-12 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 1.19854e-11 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 = Lu | a0 = 5.143477439880371 | (Configuration in file "config-Lu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lu 1 1.276999751651813e+00 1.276999751650804e+00 1.00919e-12 1.31311e-11 2 1.639657479324138e+00 1.639657479321166e+00 2.97251e-12 1.17262e-11 3 1.448461204722997e+00 1.448461204723250e+00 2.53131e-13 2.21312e-12 ----------------------------------------------------------------------------------------------------- 2 Lu 1 -1.995241116566264e+01 -1.995241116564787e+01 1.47651e-11 1.62323e-11 2 -7.114387994325871e+00 -7.114387994323687e+00 2.18403e-12 2.07114e-11 3 -4.908007006366782e+00 -4.908007006354540e+00 1.22418e-11 3.08216e-11 ----------------------------------------------------------------------------------------------------- 3 Lu 1 1.040361344935185e+01 1.040361344935285e+01 9.92983e-13 6.99529e-12 2 -4.513734826318954e+00 -4.513734826314488e+00 4.46576e-12 1.36628e-11 3 -1.145050457980915e+01 -1.145050457980844e+01 7.08766e-13 1.94742e-11 ----------------------------------------------------------------------------------------------------- 4 Lu 1 -1.312651898140306e+01 -1.312651898140490e+01 1.84386e-12 1.80922e-11 2 1.866952047925063e+00 1.866952047926146e+00 1.08313e-12 9.06142e-12 3 -1.613726864818980e+01 -1.613726864818954e+01 2.62901e-13 1.09797e-10 ----------------------------------------------------------------------------------------------------- 5 Lu 1 -7.640486746381206e+00 -7.640486746373113e+00 8.09308e-12 7.52598e-11 2 -1.666974718551070e+01 -1.666974718549880e+01 1.18980e-11 1.11971e-10 3 -9.009352392968641e+00 -9.009352392974188e+00 5.54756e-12 1.62910e-11 ----------------------------------------------------------------------------------------------------- 6 Lu 1 1.526409403571054e+01 1.526409403569159e+01 1.89502e-11 1.84528e-11 2 1.086614002311397e+01 1.086614002311249e+01 1.47793e-12 1.55254e-11 3 -8.192794209164020e+00 -8.192794209159207e+00 4.81393e-12 3.38964e-11 ----------------------------------------------------------------------------------------------------- 7 Lu 1 3.891647740045704e+00 3.891647740046773e+00 1.06892e-12 1.23155e-11 2 -5.778260932812381e+00 -5.778260932812069e+00 3.11751e-13 1.72182e-11 3 2.545001487252112e+00 2.545001487252931e+00 8.19789e-13 5.87352e-11 ----------------------------------------------------------------------------------------------------- 8 Lu 1 -7.127726222166499e-01 -7.127726222249952e-01 8.34521e-12 3.80106e-11 2 1.161365701934050e+01 1.161365701935278e+01 1.22800e-11 4.85496e-11 3 2.091089688392865e+01 2.091089688392314e+01 5.51736e-12 9.39409e-11 ----------------------------------------------------------------------------------------------------- 9 Lu 1 -1.028945682764969e+00 -1.028945682764828e+00 1.40554e-13 1.34714e-11 2 -5.660560125768484e+00 -5.660560125767963e+00 5.20473e-13 8.01155e-11 3 -5.800600116136045e+00 -5.800600116147370e+00 1.13252e-11 3.59295e-11 ----------------------------------------------------------------------------------------------------- 10 Lu 1 -7.789763854104981e+00 -7.789763854110165e+00 5.18430e-12 2.22862e-11 2 4.672886669876826e+00 4.672886669874267e+00 2.55884e-12 4.06342e-12 3 -1.669468709597343e+01 -1.669468709597363e+01 2.02505e-13 4.65008e-10 * ----------------------------------------------------------------------------------------------------- 11 Lu 1 1.652813231377349e+01 1.652813231379996e+01 2.64784e-11 8.85976e-11 2 -2.398798762835639e+01 -2.398798762835340e+01 2.98783e-12 1.66729e-11 3 -7.475991402442737e+00 -7.475991402430965e+00 1.17719e-11 8.86669e-12 ----------------------------------------------------------------------------------------------------- 12 Lu 1 -1.568976202601516e+01 -1.568976202601543e+01 2.70006e-13 1.04468e-10 2 1.717940791118622e+01 1.717940791118853e+01 2.30926e-12 3.41416e-11 3 4.248717137508070e+00 4.248717137503214e+00 4.85567e-12 1.89981e-11 ----------------------------------------------------------------------------------------------------- 13 Lu 1 1.103363481147528e+01 1.103363481149886e+01 2.35829e-11 5.31397e-11 2 1.118492494918883e+01 1.118492494918686e+01 1.96465e-12 4.72440e-11 3 9.971834680864061e-01 9.971834680819969e-01 4.40925e-12 8.51550e-11 ----------------------------------------------------------------------------------------------------- 14 Lu 1 -2.074212449338074e+00 -2.074212449337579e+00 4.95159e-13 1.61777e-11 2 5.328807356411892e+00 5.328807356403559e+00 8.33289e-12 2.35501e-11 3 -5.273004756911781e+00 -5.273004756912746e+00 9.65450e-13 4.45048e-11 ----------------------------------------------------------------------------------------------------- 15 Lu 1 -3.270030285260302e+00 -3.270030285257338e+00 2.96430e-12 1.91389e-11 2 -6.339808971424839e+00 -6.339808971423783e+00 1.05604e-12 1.22657e-11 3 9.143888833085068e+00 9.143888833093435e+00 8.36664e-12 1.96383e-10 ----------------------------------------------------------------------------------------------------- 16 Lu 1 1.912690090305348e+01 1.912690090302361e+01 2.98641e-11 1.49583e-10 2 2.140067655554294e+00 2.140067655556123e+00 1.82876e-12 1.01910e-11 3 5.877252710267214e+00 5.877252710268929e+00 1.71507e-12 2.67661e-11 ----------------------------------------------------------------------------------------------------- 17 Lu 1 -1.252935368051856e+01 -1.252935368051883e+01 2.64677e-13 1.09075e-10 2 -7.295969679352000e+00 -7.295969679345399e+00 6.60094e-12 4.47802e-11 3 1.202797005087798e+01 1.202797005087033e+01 7.64899e-12 6.69456e-11 ----------------------------------------------------------------------------------------------------- 18 Lu 1 1.018448828783953e+01 1.018448828783181e+01 7.72360e-12 2.78142e-11 2 -6.633839888841017e+00 -6.633839888841511e+00 4.93827e-13 2.70131e-11 3 1.333130986700653e+01 1.333130986699914e+01 7.38787e-12 4.13891e-12 ----------------------------------------------------------------------------------------------------- 19 Lu 1 3.086080532178733e-01 3.086080532189723e-01 1.09895e-12 2.78774e-11 2 7.201721964931886e-01 7.201721964937493e-01 5.60663e-13 7.78200e-12 3 -7.648674962249101e-01 -7.648674962300355e-01 5.12534e-12 1.09706e-11 ----------------------------------------------------------------------------------------------------- 20 Lu 1 -1.202114263043609e+00 -1.202114263037854e+00 5.75562e-12 3.40175e-11 2 2.610588552696014e+00 2.610588552693857e+00 2.15694e-12 1.02607e-11 3 7.409881346389452e-01 7.409881346316867e-01 7.25853e-12 1.35931e-11 ----------------------------------------------------------------------------------------------------- 21 Lu 1 -2.041204681928811e+01 -2.041204681928185e+01 6.25633e-12 1.95129e-10 2 -2.164300100200207e+01 -2.164300100198591e+01 1.61613e-11 2.96225e-11 3 -1.027318319960290e+01 -1.027318319958937e+01 1.35287e-11 1.32090e-11 ----------------------------------------------------------------------------------------------------- 22 Lu 1 3.362031231651697e+01 3.362031231649392e+01 2.30500e-11 2.07265e-10 * 2 1.592161728328939e+01 1.592161728329657e+01 7.18359e-12 4.86189e-11 3 -2.264480849065647e+01 -2.264480849065101e+01 5.46052e-12 2.05453e-11 ----------------------------------------------------------------------------------------------------- 23 Lu 1 4.284593251228639e+00 4.284593251227460e+00 1.17861e-12 2.25731e-11 2 -2.616422589655198e+00 -2.616422589652792e+00 2.40563e-12 1.00275e-11 3 5.334730363659345e+00 5.334730363656178e+00 3.16724e-12 2.37881e-11 ----------------------------------------------------------------------------------------------------- 24 Lu 1 -1.902658173005204e+01 -1.902658173006896e+01 1.69216e-11 4.13571e-11 2 1.689831221317523e-01 1.689831221306749e-01 1.07736e-12 1.40967e-11 3 3.775884674121136e+01 3.775884674124305e+01 3.16902e-11 8.86402e-11 ----------------------------------------------------------------------------------------------------- 25 Lu 1 -2.568494301839207e+01 -2.568494301843668e+01 4.46079e-11 7.90941e-11 2 -1.348655430975388e+01 -1.348655430976547e+01 1.15907e-11 1.01537e-10 3 -1.277280910250712e+01 -1.277280910250201e+01 5.10880e-12 2.07852e-11 ----------------------------------------------------------------------------------------------------- 26 Lu 1 1.346539016000815e+01 1.346539015999960e+01 8.55138e-12 3.34987e-10 * 2 1.826689219075098e+01 1.826689219073917e+01 1.18128e-11 4.09415e-11 3 4.121175117448364e+00 4.121175117450842e+00 2.47802e-12 3.52314e-11 ----------------------------------------------------------------------------------------------------- 27 Lu 1 1.145545940182814e+01 1.145545940181969e+01 8.45013e-12 2.16680e-11 2 -1.818239464715534e+00 -1.818239464716443e+00 9.09273e-13 7.99738e-12 3 1.601638619377845e+01 1.601638619381806e+01 3.96057e-11 8.22666e-11 ----------------------------------------------------------------------------------------------------- 28 Lu 1 -6.753263220142657e+00 -6.753263220140787e+00 1.86962e-12 3.84741e-11 2 7.069814385985006e+00 7.069814385988423e+00 3.41771e-12 1.88276e-11 3 1.118814478166313e+01 1.118814478166122e+01 1.91136e-12 3.83746e-11 ----------------------------------------------------------------------------------------------------- 29 Lu 1 7.267811560986169e+00 7.267811560981794e+00 4.37428e-12 2.18048e-11 2 1.416304695278081e+01 1.416304695277285e+01 7.95808e-12 8.07887e-11 3 -1.449597161298361e+01 -1.449597161297295e+01 1.06617e-11 1.40030e-11 ----------------------------------------------------------------------------------------------------- 30 Lu 1 1.328441112807034e+01 1.328441112806743e+01 2.90967e-12 1.04518e-09 * 2 2.786794719458407e+00 2.786794719456233e+00 2.17382e-12 1.75282e-11 3 -1.577834285623025e+01 -1.577834285623086e+01 6.09290e-13 2.45901e-11 ----------------------------------------------------------------------------------------------------- 31 Lu 1 4.654005413993847e-01 4.654005414043137e-01 4.92900e-12 8.16014e-12 2 -6.039786667896559e+00 -6.039786667895839e+00 7.19425e-13 2.18872e-10 * 3 2.653882450507253e+00 2.653882450510265e+00 3.01137e-12 1.81948e-11 ----------------------------------------------------------------------------------------------------- 32 Lu 1 -1.496829116157327e+01 -1.496829116156461e+01 8.65796e-12 2.14193e-11 2 1.397890751226613e+00 1.397890751227620e+00 1.00719e-12 1.20914e-11 3 1.332735754052578e+01 1.332735754052181e+01 3.97371e-12 8.85514e-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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 1.17081e-11 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 = Lv | a0 = 4.813423156738281 | (Configuration in file "config-Lv.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lv 1 -1.006694351249022e+00 -1.006694351249424e+00 4.02789e-13 5.04188e-11 2 -8.731505281265054e+00 -8.731505281266383e+00 1.32871e-12 4.73399e-11 3 -6.077004454563409e+00 -6.077004454569228e+00 5.81935e-12 1.06883e-11 ----------------------------------------------------------------------------------------------------- 2 Lv 1 -1.879865145014322e+01 -1.879865145012955e+01 1.36637e-11 3.04610e-11 2 3.110535230125871e+01 3.110535230125475e+01 3.96483e-12 1.14113e-11 3 -1.756482044182555e+01 -1.756482044183110e+01 5.54223e-12 1.78630e-11 ----------------------------------------------------------------------------------------------------- 3 Lv 1 -1.732196517456629e+01 -1.732196517456383e+01 2.45493e-12 2.02220e-11 2 -1.171680181587434e+01 -1.171680181588541e+01 1.10685e-11 5.82627e-11 3 2.832461964080624e+01 2.832461964081689e+01 1.06510e-11 1.10454e-11 ----------------------------------------------------------------------------------------------------- 4 Lv 1 -5.984589382713102e+00 -5.984589382710001e+00 3.10063e-12 1.28145e-10 2 1.912765169437360e+00 1.912765169438252e+00 8.92175e-13 2.05054e-11 3 1.222788784307368e+01 1.222788784307989e+01 6.21014e-12 2.62368e-11 ----------------------------------------------------------------------------------------------------- 5 Lv 1 3.802054778361646e+01 3.802054778362108e+01 4.61853e-12 3.04752e-11 2 -1.523395298736152e+01 -1.523395298736983e+01 8.31157e-12 1.39467e-10 3 -1.954031218797428e+01 -1.954031218798226e+01 7.97229e-12 9.02389e-13 ----------------------------------------------------------------------------------------------------- 6 Lv 1 -1.881889030804694e+00 -1.881889030810786e+00 6.09179e-12 1.23210e-11 2 -4.309087993901763e+00 -4.309087993890868e+00 1.08953e-11 1.63283e-11 3 -1.602179203078684e+00 -1.602179203079050e+00 3.65930e-13 1.80482e-11 ----------------------------------------------------------------------------------------------------- 7 Lv 1 -5.967010647341062e-01 -5.967010647343213e-01 2.15050e-13 2.04129e-11 2 2.840701791776644e+00 2.840701791777151e+00 5.07594e-13 8.64997e-12 3 -1.917637291113339e+00 -1.917637291114413e+00 1.07314e-12 8.60023e-12 ----------------------------------------------------------------------------------------------------- 8 Lv 1 1.490765915597874e+01 1.490765915597923e+01 4.90274e-13 8.62777e-12 2 -1.562004706527420e+01 -1.562004706527431e+01 1.04805e-13 4.24816e-11 3 -1.739665383755521e+01 -1.739665383756673e+01 1.15143e-11 5.88578e-11 ----------------------------------------------------------------------------------------------------- 9 Lv 1 -7.861228439388854e+00 -7.861228439378000e+00 1.08535e-11 4.39417e-11 2 -1.201195191909332e+01 -1.201195191908761e+01 5.71809e-12 1.25743e-10 3 -5.825276857509851e+00 -5.825276857506290e+00 3.56160e-12 6.04219e-11 ----------------------------------------------------------------------------------------------------- 10 Lv 1 1.616121376750593e+01 1.616121376749746e+01 8.46612e-12 2.78959e-11 2 1.044707007123975e+01 1.044707007123579e+01 3.96483e-12 2.10534e-11 3 -1.705467211361179e+01 -1.705467211359388e+01 1.79163e-11 7.62448e-11 ----------------------------------------------------------------------------------------------------- 11 Lv 1 -8.570427293119414e+00 -8.570427293132930e+00 1.35163e-11 8.34923e-11 2 8.084183038867824e+00 8.084183038872288e+00 4.46398e-12 1.78275e-11 3 -1.322436510546955e+01 -1.322436510547896e+01 9.41114e-12 8.17373e-11 ----------------------------------------------------------------------------------------------------- 12 Lv 1 -1.175988291698018e+01 -1.175988291697956e+01 6.27054e-13 7.60885e-11 2 3.519245533712546e+00 3.519245533712893e+00 3.46390e-13 1.21272e-11 3 1.932311442903598e+01 1.932311442903249e+01 3.48876e-12 9.80666e-10 * ----------------------------------------------------------------------------------------------------- 13 Lv 1 2.358868149062986e+00 2.358868149054368e+00 8.61800e-12 5.31220e-11 2 -1.173968453451377e+01 -1.173968453451515e+01 1.37312e-12 1.31184e-11 3 -4.967176558048734e+00 -4.967176558047480e+00 1.25322e-12 3.25162e-12 ----------------------------------------------------------------------------------------------------- 14 Lv 1 -3.886590270224565e-01 -3.886590270222536e-01 2.02893e-13 7.58055e-12 2 1.770914406369392e+00 1.770914406372055e+00 2.66320e-12 5.11091e-11 3 -1.406884529748647e+00 -1.406884529746877e+00 1.76970e-12 2.74858e-11 ----------------------------------------------------------------------------------------------------- 15 Lv 1 4.308066839050446e+00 4.308066839045100e+00 5.34595e-12 6.49658e-11 2 -5.400075164983264e+00 -5.400075164972453e+00 1.08109e-11 4.77902e-11 3 -9.176901011450173e+00 -9.176901011457231e+00 7.05747e-12 2.60627e-11 ----------------------------------------------------------------------------------------------------- 16 Lv 1 1.141167669115681e+01 1.141167669117328e+01 1.64651e-11 4.00533e-11 2 1.505105163151488e+01 1.505105163150710e+01 7.78400e-12 1.06409e-10 3 1.010851642421287e+01 1.010851642419797e+01 1.49019e-11 4.66454e-11 ----------------------------------------------------------------------------------------------------- 17 Lv 1 -3.040405758937286e+00 -3.040405758936688e+00 5.97300e-13 2.38365e-11 2 -3.682097666115665e+00 -3.682097666115282e+00 3.82361e-13 1.98868e-11 3 1.360908896736392e+00 1.360908896730597e+00 5.79536e-12 3.52607e-12 ----------------------------------------------------------------------------------------------------- 18 Lv 1 8.216636615084507e+00 8.216636615083711e+00 7.95808e-13 2.50004e-11 2 -1.052981096858468e+01 -1.052981096859737e+01 1.26885e-11 4.43254e-11 3 6.764265442274790e+00 6.764265442244081e+00 3.07088e-11 1.14642e-10 ----------------------------------------------------------------------------------------------------- 19 Lv 1 -1.036797972974423e+01 -1.036797972975257e+01 8.34888e-12 8.07052e-11 2 -6.667431665208984e+00 -6.667431665208307e+00 6.77680e-13 1.35216e-11 3 5.032764244595882e+00 5.032764244587440e+00 8.44125e-12 2.95373e-11 ----------------------------------------------------------------------------------------------------- 20 Lv 1 5.351931220866242e-01 5.351931220869111e-01 2.86882e-13 5.82701e-12 2 -5.612976520148956e+00 -5.612976520143216e+00 5.73941e-12 7.29159e-11 3 8.740124165889702e+00 8.740124165887401e+00 2.30038e-12 7.00346e-11 ----------------------------------------------------------------------------------------------------- 21 Lv 1 -8.158064948428077e+00 -8.158064948426890e+00 1.18661e-12 5.79465e-11 2 -1.013091170357136e+01 -1.013091170356752e+01 3.83871e-12 2.28635e-11 3 -1.245362044226435e+01 -1.245362044227703e+01 1.26832e-11 1.85629e-11 ----------------------------------------------------------------------------------------------------- 22 Lv 1 1.158218878888872e+01 1.158218878887999e+01 8.72724e-12 1.03517e-10 2 -1.434353047547335e-01 -1.434353047577780e-01 3.04454e-12 3.77451e-12 3 -1.712980286452659e+01 -1.712980286451961e+01 6.97753e-12 9.86269e-11 ----------------------------------------------------------------------------------------------------- 23 Lv 1 2.771707874548236e+01 2.771707874546552e+01 1.68399e-11 1.27994e-10 2 -2.638588512179900e+01 -2.638588512183978e+01 4.07780e-11 6.48338e-10 * 3 1.004657686274681e+01 1.004657686275118e+01 4.37161e-12 1.25535e-11 ----------------------------------------------------------------------------------------------------- 24 Lv 1 -2.686085695636650e+01 -2.686085695634922e+01 1.72840e-11 4.91838e-11 2 2.974659216015245e+01 2.974659216013432e+01 1.81295e-11 1.39643e-10 3 1.040416681063744e+01 1.040416681063760e+01 1.65201e-13 9.34151e-11 ----------------------------------------------------------------------------------------------------- 25 Lv 1 -1.302574704196376e+01 -1.302574704194854e+01 1.52198e-11 2.80735e-11 2 1.252476002040668e+01 1.252476002040149e+01 5.18519e-12 1.14484e-10 3 -7.163531295707543e+00 -7.163531295703882e+00 3.66107e-12 3.39648e-11 ----------------------------------------------------------------------------------------------------- 26 Lv 1 1.943842241434956e+01 1.943842241433973e+01 9.83391e-12 5.87157e-11 2 6.046581340380241e+00 6.046581340390277e+00 1.00355e-11 9.71934e-12 3 -3.591408341655817e+01 -3.591408341653015e+01 2.80167e-11 6.43681e-11 ----------------------------------------------------------------------------------------------------- 27 Lv 1 7.688671198278387e+00 7.688671198285210e+00 6.82299e-12 1.47434e-10 2 -3.817888621688225e+01 -3.817888621687914e+01 3.11928e-12 2.88360e-10 * 3 4.972407993549670e+00 4.972407993558059e+00 8.38885e-12 1.50555e-11 ----------------------------------------------------------------------------------------------------- 28 Lv 1 -4.179572271348285e+01 -4.179572271356371e+01 8.08598e-11 1.49200e-10 2 1.539688359923186e+01 1.539688359921614e+01 1.57208e-11 8.12062e-11 3 2.835439815758871e+01 2.835439815758114e+01 7.56728e-12 4.52687e-11 ----------------------------------------------------------------------------------------------------- 29 Lv 1 -1.294751109712716e+01 -1.294751109712159e+01 5.57243e-12 8.65974e-12 2 6.123194395589630e+00 6.123194395592074e+00 2.44338e-12 8.88445e-11 3 2.140692027941776e+01 2.140692027940314e+01 1.46194e-11 1.49239e-10 ----------------------------------------------------------------------------------------------------- 30 Lv 1 8.263621309288784e+00 8.263621309289009e+00 2.25597e-13 4.99352e-11 2 2.479340846480959e+01 2.479340846480180e+01 7.78755e-12 1.87811e-10 3 -3.164436880781525e+00 -3.164436880782961e+00 1.43618e-12 3.45639e-11 ----------------------------------------------------------------------------------------------------- 31 Lv 1 3.181475790083346e+00 3.181475790081264e+00 2.08233e-12 2.75020e-11 2 2.717412969560307e-02 2.717412970157390e-02 5.97084e-12 1.59983e-11 3 1.870622425391748e+01 1.870622425391446e+01 3.01981e-12 7.52820e-11 ----------------------------------------------------------------------------------------------------- 32 Lv 1 1.657565600685752e+01 1.657565600686243e+01 4.90985e-12 2.38032e-11 2 1.670466387488971e+01 1.670466387487636e+01 1.33547e-11 6.39915e-11 3 5.806463047303995e+00 5.806463047303010e+00 9.84990e-13 6.66871e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 2.19725e-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 = Mc | a0 = 4.455844879150391 | (Configuration in file "config-Mc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mc 1 -9.744737035444608e+00 -9.744737035445889e+00 1.28075e-12 3.15232e-11 2 -9.434609958230398e+00 -9.434609958226767e+00 3.63087e-12 3.54650e-11 3 -4.661888347547960e-01 -4.661888347531661e-01 1.62986e-12 2.08822e-12 ----------------------------------------------------------------------------------------------------- 2 Mc 1 4.408793836984021e+01 4.408793836980765e+01 3.25571e-11 6.09219e-11 2 7.755395032950007e+00 7.755395032960204e+00 1.01972e-11 2.20346e-10 3 -3.432647434079234e+01 -3.432647434080467e+01 1.23279e-11 5.70992e-11 ----------------------------------------------------------------------------------------------------- 3 Mc 1 -5.641540892029798e+00 -5.641540892033593e+00 3.79430e-12 1.49996e-11 2 -1.338769918637284e+00 -1.338769918635967e+00 1.31672e-12 4.11648e-12 3 9.024271524207366e+00 9.024271524213676e+00 6.30962e-12 5.67901e-12 ----------------------------------------------------------------------------------------------------- 4 Mc 1 -3.173502473031123e+01 -3.173502473030935e+01 1.88294e-12 2.54836e-11 2 8.962031327690391e-01 8.962031327703116e-01 1.27254e-12 1.79333e-11 3 4.101050775145396e+01 4.101050775146295e+01 8.98837e-12 2.73012e-10 ----------------------------------------------------------------------------------------------------- 5 Mc 1 -7.032895364968348e+01 -7.032895364967148e+01 1.20082e-11 1.28296e-10 2 -3.935026176789946e+01 -3.935026176790021e+01 7.46070e-13 2.79456e-11 3 -3.955764366353992e+01 -3.955764366359452e+01 5.45981e-11 7.36904e-11 ----------------------------------------------------------------------------------------------------- 6 Mc 1 4.037024430097777e+01 4.037024430096715e+01 1.06226e-11 3.94422e-11 2 4.718900512087351e+01 4.718900512090289e+01 2.93809e-11 6.39112e-10 * 3 -3.744750260214867e+01 -3.744750260214660e+01 2.07478e-12 4.50342e-11 ----------------------------------------------------------------------------------------------------- 7 Mc 1 5.586663923605342e+01 5.586663923606451e+01 1.10845e-11 9.57030e-11 2 -1.892617128454880e+01 -1.892617128454223e+01 6.56541e-12 8.16556e-11 3 5.600634082748080e+01 5.600634082746278e+01 1.80194e-11 1.04890e-10 ----------------------------------------------------------------------------------------------------- 8 Mc 1 -1.639365616619573e+01 -1.639365616619698e+01 1.25056e-12 1.45928e-10 2 -2.721527550886696e+00 -2.721527550885955e+00 7.41185e-13 1.05662e-11 3 2.447904727639882e+01 2.447904727639731e+01 1.50990e-12 1.92450e-11 ----------------------------------------------------------------------------------------------------- 9 Mc 1 -7.835446621920664e-01 -7.835446621908021e-01 1.26432e-12 1.19299e-11 2 6.181524152559792e+00 6.181524152564033e+00 4.24105e-12 2.04263e-11 3 -1.696115850443277e+00 -1.696115850439522e+00 3.75477e-12 4.81815e-12 ----------------------------------------------------------------------------------------------------- 10 Mc 1 3.641303987834497e+01 3.641303987833800e+01 6.97042e-12 1.22668e-10 2 9.064610503053851e+00 9.064610503056036e+00 2.18492e-12 5.63158e-11 3 -4.827727706206800e+01 -4.827727706209473e+01 2.67306e-11 3.33123e-09 * ----------------------------------------------------------------------------------------------------- 11 Mc 1 3.252980603476279e+01 3.252980603477309e+01 1.02958e-11 1.29106e-11 2 -3.833136346653936e+01 -3.833136346652312e+01 1.62430e-11 2.04473e-10 3 2.464826556830658e+00 2.464826556829701e+00 9.56568e-13 3.00675e-11 ----------------------------------------------------------------------------------------------------- 12 Mc 1 -6.399504732222169e+01 -6.399504732220950e+01 1.21858e-11 7.68381e-11 2 2.360345319316677e+01 2.360345319316325e+01 3.51719e-12 3.90727e-11 3 4.315365701900209e+01 4.315365701905055e+01 4.84590e-11 5.64313e-11 ----------------------------------------------------------------------------------------------------- 13 Mc 1 -1.680009197828962e+01 -1.680009197827309e+01 1.65308e-11 2.96545e-11 2 4.130360985189482e+00 4.130360985193319e+00 3.83604e-12 2.53486e-11 3 -1.659409087298462e+01 -1.659409087299003e+01 5.41789e-12 2.36966e-12 ----------------------------------------------------------------------------------------------------- 14 Mc 1 2.963480377974357e+01 2.963480377980245e+01 5.88862e-11 6.07798e-11 2 9.416285723990363e+00 9.416285723991441e+00 1.07825e-12 3.77121e-12 3 -2.956112374145850e+01 -2.956112374144616e+01 1.23386e-11 2.82476e-11 ----------------------------------------------------------------------------------------------------- 15 Mc 1 2.213853424109432e+01 2.213853424108289e+01 1.14255e-11 3.83409e-11 2 -2.340132373383771e+01 -2.340132373383035e+01 7.36122e-12 5.29994e-11 3 3.781702015848405e+00 3.781702015845776e+00 2.62945e-12 5.47704e-11 ----------------------------------------------------------------------------------------------------- 16 Mc 1 -6.098430769414974e+01 -6.098430769410360e+01 4.61426e-11 3.30594e-10 * 2 1.981775153831663e+01 1.981775153833073e+01 1.40936e-11 1.03789e-10 3 -5.910855807283703e-01 -5.910855807306685e-01 2.29827e-12 4.00939e-11 ----------------------------------------------------------------------------------------------------- 17 Mc 1 -1.132052489457800e+01 -1.132052489458815e+01 1.01501e-11 2.56009e-11 2 -5.841135930804667e+00 -5.841135930809204e+00 4.53770e-12 4.26033e-11 3 -1.993700682267266e+01 -1.993700682267160e+01 1.06226e-12 6.90648e-12 ----------------------------------------------------------------------------------------------------- 18 Mc 1 5.110068108568723e+01 5.110068108570962e+01 2.23821e-11 2.21988e-10 2 -1.971584220299428e+01 -1.971584220298782e+01 6.46239e-12 2.39773e-11 3 -8.383727808026862e+01 -8.383727808035306e+01 8.44409e-11 2.28795e-11 ----------------------------------------------------------------------------------------------------- 19 Mc 1 3.502851885717488e+01 3.502851885717594e+01 1.05871e-12 2.01723e-11 2 -4.770283115851505e+01 -4.770283115854556e+01 3.05107e-11 1.20579e-11 3 1.590088169780423e+01 1.590088169780551e+01 1.27720e-12 8.15596e-11 ----------------------------------------------------------------------------------------------------- 20 Mc 1 -7.276355998483358e+01 -7.276355998481327e+01 2.03073e-11 1.26320e-10 2 2.485210727214653e+01 2.485210727212410e+01 2.24354e-11 5.36069e-11 3 5.359302169631006e+01 5.359302169634485e+01 3.47882e-11 5.15570e-11 ----------------------------------------------------------------------------------------------------- 21 Mc 1 -1.099619752297699e+01 -1.099619752298846e+01 1.14664e-11 6.15383e-11 2 1.115488273632061e+00 1.115488273633761e+00 1.69997e-12 2.14264e-11 3 3.946665800996657e+00 3.946665800997818e+00 1.16129e-12 2.45728e-11 ----------------------------------------------------------------------------------------------------- 22 Mc 1 -7.435607333479404e-01 -7.435607333488158e-01 8.75411e-13 3.25125e-11 2 -6.184358466444423e+00 -6.184358466446972e+00 2.54907e-12 2.39959e-11 3 -1.939253580641336e+01 -1.939253580641988e+01 6.51568e-12 1.95648e-11 ----------------------------------------------------------------------------------------------------- 23 Mc 1 2.324893845977019e+00 2.324893845972227e+00 4.79172e-12 9.66693e-12 2 -3.488611903282480e+00 -3.488611903283148e+00 6.67910e-13 3.03366e-11 3 6.074184389248967e+00 6.074184389247140e+00 1.82698e-12 2.11955e-11 ----------------------------------------------------------------------------------------------------- 24 Mc 1 2.850108591048578e+01 2.850108591048780e+01 2.02149e-12 3.66853e-11 2 -1.988213875678953e+00 -1.988213875679717e+00 7.64500e-13 2.74494e-11 3 1.033627574495517e+01 1.033627574496517e+01 1.00044e-11 1.62657e-10 ----------------------------------------------------------------------------------------------------- 25 Mc 1 -1.823742349398360e+01 -1.823742349398752e+01 3.92575e-12 3.40243e-11 2 2.273016562701947e+01 2.273016562699982e+01 1.96501e-11 6.96190e-11 3 -9.301058090848674e+00 -9.301058090854783e+00 6.10889e-12 1.46123e-10 ----------------------------------------------------------------------------------------------------- 26 Mc 1 -6.518291696763812e+01 -6.518291696765685e+01 1.87299e-11 8.74394e-11 2 2.759425120492059e+01 2.759425120492256e+01 1.97176e-12 5.14859e-11 3 -5.021665255174357e+01 -5.021665255174003e+01 3.54561e-12 1.76193e-10 ----------------------------------------------------------------------------------------------------- 27 Mc 1 -3.592704814135913e+01 -3.592704814134763e+01 1.14966e-11 3.02691e-12 2 -4.185567929781627e+00 -4.185567929798785e+00 1.71587e-11 6.45111e-11 3 2.998035121716422e+01 2.998035121712105e+01 4.31726e-11 5.14575e-11 ----------------------------------------------------------------------------------------------------- 28 Mc 1 2.290977879950275e+00 2.290977879953347e+00 3.07265e-12 1.61712e-10 2 3.205868653745780e-01 3.205868653737575e-01 8.20510e-13 1.14165e-11 3 8.924315781654546e-01 8.924315781562320e-01 9.22262e-12 2.18199e-11 ----------------------------------------------------------------------------------------------------- 29 Mc 1 2.890932847944539e+00 2.890932847951380e+00 6.84119e-12 8.13616e-12 2 -6.349377911986186e+01 -6.349377911999456e+01 1.32701e-10 2.34465e-10 3 -1.206905774030609e+01 -1.206905774030857e+01 2.48157e-12 5.96554e-11 ----------------------------------------------------------------------------------------------------- 30 Mc 1 4.330327508133256e+01 4.330327508133116e+01 1.40687e-12 1.86780e-10 2 3.138679895851395e+01 3.138679895851149e+01 2.46203e-12 2.28951e-10 3 3.164421959868648e+01 3.164421959867998e+01 6.49436e-12 1.30420e-10 ----------------------------------------------------------------------------------------------------- 31 Mc 1 -3.306206536860445e+00 -3.306206536858762e+00 1.68310e-12 1.97833e-11 2 1.144687158973223e+01 1.144687158973071e+01 1.52767e-12 6.48175e-11 3 9.189111883288843e+00 9.189111883301230e+00 1.23865e-11 3.89448e-11 ----------------------------------------------------------------------------------------------------- 32 Mc 1 6.840297105672647e+01 6.840297105675756e+01 3.10934e-11 2.73559e-11 2 3.860350909373420e+01 3.860350909369017e+01 4.40252e-11 1.21013e-10 3 6.179359506332929e+01 6.179359506331856e+01 1.07292e-11 1.54444e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.03343e-11 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 = Md | a0 = 4.758406639099121 | (Configuration in file "config-Md.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Md 1 6.117311955945738e-01 6.117311955946365e-01 6.27276e-14 1.17347e-11 2 -4.848685947871523e-02 -4.848685947867788e-02 3.73521e-14 8.83767e-12 3 -7.166529742792709e-02 -7.166529742859915e-02 6.72060e-13 9.18982e-12 ----------------------------------------------------------------------------------------------------- 2 Md 1 -5.244697688082125e+00 -5.244697688080825e+00 1.30029e-12 3.46629e-11 2 2.932360701286721e+00 2.932360701285189e+00 1.53211e-12 1.48268e-11 3 -3.966774784025062e+00 -3.966774784024085e+00 9.76552e-13 2.28160e-11 ----------------------------------------------------------------------------------------------------- 3 Md 1 -4.452895265790470e+00 -4.452895265790260e+00 2.10498e-13 4.61142e-12 2 -5.506561802989514e+00 -5.506561802987307e+00 2.20624e-12 1.70290e-11 3 2.340537986991219e+00 2.340537986990725e+00 4.93383e-13 4.75397e-12 ----------------------------------------------------------------------------------------------------- 4 Md 1 -1.010524973295168e+00 -1.010524973295118e+00 5.04041e-14 9.41703e-14 2 -3.120673066026942e+00 -3.120673066026777e+00 1.65201e-13 8.34488e-12 3 4.099327090403348e+00 4.099327090407629e+00 4.28102e-12 2.00524e-11 ----------------------------------------------------------------------------------------------------- 5 Md 1 1.426105709349188e+00 1.426105709349501e+00 3.13083e-13 1.21978e-11 2 -5.337687423824343e+00 -5.337687423824405e+00 6.12843e-14 3.89422e-11 3 -3.619677150054308e+00 -3.619677150055405e+00 1.09646e-12 2.03388e-11 ----------------------------------------------------------------------------------------------------- 6 Md 1 4.915403924735860e+00 4.915403924735402e+00 4.58300e-13 1.44587e-11 2 -6.361708820207186e-01 -6.361708820209351e-01 2.16493e-13 5.28189e-12 3 -1.280068092847488e+00 -1.280068092847989e+00 5.01155e-13 6.44151e-13 ----------------------------------------------------------------------------------------------------- 7 Md 1 1.261836970241599e+00 1.261836970241202e+00 3.96572e-13 3.28004e-12 2 -1.037176005567610e+00 -1.037176005567749e+00 1.39222e-13 5.08860e-12 3 1.351699491613382e+00 1.351699491612500e+00 8.81517e-13 9.18754e-12 ----------------------------------------------------------------------------------------------------- 8 Md 1 5.938295492590265e+00 5.938295492591924e+00 1.65912e-12 3.38956e-11 2 3.553231979695957e+00 3.553231979697529e+00 1.57208e-12 3.44080e-12 3 5.789911303458780e+00 5.789911303455869e+00 2.91056e-12 1.19567e-11 ----------------------------------------------------------------------------------------------------- 9 Md 1 -7.498775312400661e-01 -7.498775312407999e-01 7.33857e-13 1.51346e-12 2 1.791768223268638e+00 1.791768223267392e+00 1.24545e-12 2.61233e-11 3 -5.239824708405722e+00 -5.239824708408976e+00 3.25340e-12 1.00062e-11 ----------------------------------------------------------------------------------------------------- 10 Md 1 1.415809606292696e+00 1.415809606292228e+00 4.67626e-13 1.04614e-11 2 -3.366064960999172e-01 -3.366064960984103e-01 1.50691e-12 8.56348e-12 3 1.279715837043779e-01 1.279715837029942e-01 1.38375e-12 5.89317e-12 ----------------------------------------------------------------------------------------------------- 11 Md 1 2.788569785449220e+00 2.788569785448597e+00 6.23057e-13 1.94333e-12 2 2.110280471902895e+00 2.110280471900057e+00 2.83773e-12 6.69624e-11 * 3 -2.614942856295372e+00 -2.614942856297299e+00 1.92779e-12 1.04530e-11 ----------------------------------------------------------------------------------------------------- 12 Md 1 -9.869339608280286e-01 -9.869339608275590e-01 4.69624e-13 6.26510e-12 2 1.808589920588672e+00 1.808589920586985e+00 1.68665e-12 4.59766e-12 3 2.110404227019677e+00 2.110404227019917e+00 2.40252e-13 8.63176e-12 ----------------------------------------------------------------------------------------------------- 13 Md 1 -3.592280311235794e+00 -3.592280311234309e+00 1.48503e-12 2.39204e-11 2 5.090931209260652e+00 5.090931209260086e+00 5.65770e-13 3.31895e-11 3 -2.694736903476239e+00 -2.694736903475254e+00 9.84546e-13 3.64020e-12 ----------------------------------------------------------------------------------------------------- 14 Md 1 1.077292936027840e+00 1.077292936028747e+00 9.07274e-13 1.12970e-11 2 1.874508801100871e+00 1.874508801101333e+00 4.61409e-13 7.02105e-12 3 -3.053665950034548e+00 -3.053665950033659e+00 8.89067e-13 3.22875e-11 ----------------------------------------------------------------------------------------------------- 15 Md 1 2.421153006245173e+00 2.421153006244293e+00 8.79741e-13 1.79110e-11 2 -3.092448396842446e+00 -3.092448396841848e+00 5.97300e-13 1.06684e-11 3 4.246573008661066e+00 4.246573008662162e+00 1.09601e-12 1.77440e-11 ----------------------------------------------------------------------------------------------------- 16 Md 1 -4.289275079880324e+00 -4.289275079882572e+00 2.24798e-12 6.29541e-12 2 6.121843012643053e-01 6.121843012670820e-01 2.77667e-12 7.58378e-11 * 3 1.441184582724948e+00 1.441184582723389e+00 1.55831e-12 6.58407e-12 ----------------------------------------------------------------------------------------------------- 17 Md 1 -2.170109714577542e+00 -2.170109714580497e+00 2.95497e-12 1.06741e-11 2 -3.056089037977014e+00 -3.056089037976617e+00 3.96572e-13 1.86526e-11 3 -3.250446396861835e+00 -3.250446396863864e+00 2.02904e-12 4.52927e-12 ----------------------------------------------------------------------------------------------------- 18 Md 1 3.919020902396819e+00 3.919020902394175e+00 2.64366e-12 3.05325e-11 2 -3.358575280715325e+00 -3.358575280711674e+00 3.65130e-12 9.12070e-12 3 2.840696579209287e+00 2.840696579203112e+00 6.17506e-12 4.08162e-12 ----------------------------------------------------------------------------------------------------- 19 Md 1 2.107266798502037e+00 2.107266798510225e+00 8.18723e-12 7.38671e-11 * 2 2.124977278587651e-02 2.124977278831483e-02 2.43832e-12 6.11020e-12 3 5.480519596331372e-01 5.480519596326279e-01 5.09370e-13 2.20524e-11 ----------------------------------------------------------------------------------------------------- 20 Md 1 -1.031610577556136e+00 -1.031610577556291e+00 1.55209e-13 3.09552e-11 2 1.628342417724280e+00 1.628342417724404e+00 1.23901e-13 2.60270e-11 3 2.735549016416225e+00 2.735549016416339e+00 1.13687e-13 1.29705e-11 ----------------------------------------------------------------------------------------------------- 21 Md 1 -4.357225115598087e+00 -4.357225115595281e+00 2.80576e-12 3.24007e-11 2 3.881782429011569e-01 3.881782429012009e-01 4.39648e-14 5.72259e-12 3 -2.506840344319782e+00 -2.506840344318994e+00 7.88702e-13 2.31282e-12 ----------------------------------------------------------------------------------------------------- 22 Md 1 9.203280097493061e-01 9.203280097473198e-01 1.98630e-12 4.24479e-11 2 -9.340359248912896e-01 -9.340359248914212e-01 1.31561e-13 6.93379e-12 3 -1.062878768427256e+00 -1.062878768429649e+00 2.39275e-12 3.12528e-12 ----------------------------------------------------------------------------------------------------- 23 Md 1 2.698471957807779e+00 2.698471957808557e+00 7.77156e-13 1.02789e-11 2 1.647632917527347e-01 1.647632917538814e-01 1.14664e-12 1.41884e-12 3 2.541345976822560e+00 2.541345976823293e+00 7.32747e-13 1.01172e-11 ----------------------------------------------------------------------------------------------------- 24 Md 1 -1.283727373989438e+00 -1.283727373988705e+00 7.32969e-13 2.62168e-12 2 -1.771597672957516e+00 -1.771597672956299e+00 1.21658e-12 1.08056e-11 3 1.717347208578836e+00 1.717347208581179e+00 2.34279e-12 2.03859e-12 ----------------------------------------------------------------------------------------------------- 25 Md 1 -7.230802443177101e+00 -7.230802443173420e+00 3.68061e-12 2.64029e-11 2 1.872561627466594e+00 1.872561627466413e+00 1.80300e-13 6.11911e-12 3 -2.443945253371300e+00 -2.443945253370549e+00 7.51399e-13 6.66045e-12 ----------------------------------------------------------------------------------------------------- 26 Md 1 2.604546741210783e+00 2.604546741209371e+00 1.41176e-12 1.51883e-11 2 4.255035939439907e+00 4.255035939439033e+00 8.73968e-13 1.12967e-11 3 -4.536313870040421e+00 -4.536313870038153e+00 2.26752e-12 3.94529e-12 ----------------------------------------------------------------------------------------------------- 27 Md 1 4.235582205056811e+00 4.235582205057914e+00 1.10223e-12 1.34097e-11 2 -4.144425459946585e+00 -4.144425459943290e+00 3.29514e-12 1.44054e-11 3 5.750799584096727e+00 5.750799584098072e+00 1.34470e-12 4.70193e-11 ----------------------------------------------------------------------------------------------------- 28 Md 1 -2.115398130586736e+00 -2.115398130585702e+00 1.03473e-12 5.85882e-11 2 1.152723436428440e+00 1.152723436424770e+00 3.67018e-12 3.14837e-12 3 7.938596287564278e-01 7.938596287542190e-01 2.20879e-12 8.85281e-12 ----------------------------------------------------------------------------------------------------- 29 Md 1 3.196293205845903e-02 3.196293206061752e-02 2.15850e-12 3.34814e-12 2 3.453558120999932e+00 3.453558121003423e+00 3.49054e-12 7.46869e-12 3 -2.379559701650562e+00 -2.379559701646699e+00 3.86269e-12 8.13127e-12 ----------------------------------------------------------------------------------------------------- 30 Md 1 2.997803690460629e+00 2.997803690456829e+00 3.80052e-12 1.82738e-11 2 6.238354927851536e-01 6.238354927871166e-01 1.96299e-12 5.34428e-12 3 -3.878752860048073e+00 -3.878752860049434e+00 1.36158e-12 1.04024e-10 * ----------------------------------------------------------------------------------------------------- 31 Md 1 1.555792309117945e+00 1.555792309117026e+00 9.18821e-13 9.16844e-12 2 -1.310931907076739e+00 -1.310931907076331e+00 4.08118e-13 4.93849e-12 3 8.172422223676513e-01 8.172422223672337e-01 4.17666e-13 1.59273e-12 ----------------------------------------------------------------------------------------------------- 32 Md 1 -4.411616007049966e+00 -4.411616007048334e+00 1.63247e-12 5.61595e-12 2 3.573622657618867e-01 3.573622657621716e-01 2.84883e-13 1.40966e-11 3 3.347591486828246e+00 3.347591486831964e+00 3.71791e-12 2.61031e-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 = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 1.14746e-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 = Mg | a0 = 3.8782310485839844 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.099652715344345e+00 -1.099652715343510e+00 8.34666e-13 1.23790e-12 2 -9.478437719467571e-01 -9.478437719466200e-01 1.37113e-13 7.66942e-13 3 -2.228235495578227e-01 -2.228235495578939e-01 7.11653e-14 1.88330e-12 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.009012241812610e+00 1.009012241812464e+00 1.46105e-13 6.76526e-12 2 1.393469281947264e+00 1.393469281947788e+00 5.23359e-13 9.49241e-13 3 -1.601133303711366e+00 -1.601133303711137e+00 2.28928e-13 1.43530e-12 ----------------------------------------------------------------------------------------------------- 3 Mg 1 5.456434418943485e-01 5.456434418943299e-01 1.86517e-14 1.12710e-12 2 -9.819371770064765e-01 -9.819371770065736e-01 9.70335e-14 1.35106e-11 3 1.435442865266906e+00 1.435442865267229e+00 3.22631e-13 3.77987e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -1.665400383173604e+00 -1.665400383174658e+00 1.05427e-12 5.49805e-12 2 -1.246792172862127e+00 -1.246792172862403e+00 2.75557e-13 3.69638e-12 3 8.595998367361151e-01 8.595998367362945e-01 1.79412e-13 5.30909e-13 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -6.388915534642272e-01 -6.388915534641576e-01 6.96110e-14 9.68559e-13 2 -4.708544962644871e-01 -4.708544962644871e-01 5.55112e-17 1.94877e-12 3 1.117373557899900e-01 1.117373557899823e-01 7.63278e-15 8.18512e-14 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.014991704789141e+00 1.014991704788579e+00 5.62439e-13 6.24234e-12 2 2.080550152367679e-01 2.080550152367654e-01 2.49800e-15 6.68993e-13 3 5.072136769587909e-02 5.072136769570013e-02 1.78961e-13 7.68746e-13 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.401332098683326e+00 2.401332098682401e+00 9.25038e-13 5.34461e-12 2 -1.218657693225240e+00 -1.218657693224762e+00 4.77618e-13 3.22631e-12 3 -2.175141131893388e+00 -2.175141131892839e+00 5.48450e-13 4.13687e-11 * ----------------------------------------------------------------------------------------------------- 8 Mg 1 -1.825415901112304e+00 -1.825415901112847e+00 5.43121e-13 6.09957e-12 2 1.257927819699252e+00 1.257927819699288e+00 3.55271e-14 1.45017e-12 3 -2.118812177445290e+00 -2.118812177444806e+00 4.84057e-13 6.02141e-12 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.582821273506581e+00 -2.582821273506446e+00 1.34559e-13 1.14859e-11 2 -2.980862556684948e+00 -2.980862556684654e+00 2.94875e-13 7.97584e-13 3 -2.239084355241894e+00 -2.239084355242795e+00 9.01501e-13 3.17479e-12 ----------------------------------------------------------------------------------------------------- 10 Mg 1 3.077070175372842e+00 3.077070175372001e+00 8.41105e-13 2.59703e-12 2 2.122975380543239e+00 2.122975380543225e+00 1.33227e-14 1.08002e-11 3 -1.867328597665816e+00 -1.867328597666241e+00 4.24327e-13 3.60156e-13 ----------------------------------------------------------------------------------------------------- 11 Mg 1 2.286470928549054e+00 2.286470928548283e+00 7.71383e-13 5.62483e-12 2 1.971236375935025e-01 1.971236375936887e-01 1.86184e-13 8.20150e-12 3 1.460296136478119e+00 1.460296136478665e+00 5.46230e-13 6.84919e-12 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -1.406315285126483e+00 -1.406315285124601e+00 1.88138e-12 1.31635e-11 2 2.004948865730936e+00 2.004948865729562e+00 1.37357e-12 1.42624e-11 3 3.075227640425616e+00 3.075227640426191e+00 5.74651e-13 1.22791e-12 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -9.232133200161700e-02 -9.232133200163355e-02 1.65423e-14 8.50028e-13 2 7.915448750213167e-01 7.915448750210414e-01 2.75224e-13 2.22578e-12 3 -3.636742676860114e-02 -3.636742676873120e-02 1.30056e-13 1.22940e-12 ----------------------------------------------------------------------------------------------------- 14 Mg 1 4.206504579065519e-01 4.206504579069710e-01 4.19109e-13 4.34097e-12 2 1.528144146700899e+00 1.528144146700584e+00 3.15303e-13 1.81566e-12 3 -1.551933334224930e+00 -1.551933334224506e+00 4.23439e-13 6.76836e-12 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.685596890250350e+00 1.685596890250500e+00 1.50324e-13 2.66298e-12 2 -2.820850562188578e+00 -2.820850562187689e+00 8.89067e-13 6.08402e-13 3 1.418595570490091e+00 1.418595570488577e+00 1.51434e-12 2.94653e-12 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -2.108748364260045e+00 -2.108748364259702e+00 3.43281e-13 4.95293e-12 2 1.457585069561871e+00 1.457585069559657e+00 2.21378e-12 5.83600e-12 3 1.243473928034852e-01 1.243473928033172e-01 1.68018e-13 3.60226e-13 ----------------------------------------------------------------------------------------------------- 17 Mg 1 2.018971216607487e-01 2.018971216603098e-01 4.38982e-13 1.26504e-12 2 2.072649611324318e-01 2.072649611325061e-01 7.42462e-14 9.10050e-13 3 -6.256076587584994e-02 -6.256076587599964e-02 1.49700e-13 5.29160e-13 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.363156281816699e+00 -1.363156281816291e+00 4.08118e-13 6.41021e-12 2 -2.822479689710239e+00 -2.822479689710732e+00 4.92939e-13 2.78177e-12 3 -1.498279818755243e+00 -1.498279818755378e+00 1.35003e-13 2.68230e-12 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -5.793892739474411e-01 -5.793892739474823e-01 4.11893e-14 1.13454e-12 2 -3.942814984154981e-01 -3.942814984154458e-01 5.23470e-14 1.93012e-12 3 9.672252093854432e-02 9.672252093850016e-02 4.41591e-14 3.10599e-13 ----------------------------------------------------------------------------------------------------- 20 Mg 1 5.779614736198610e-02 5.779614736165190e-02 3.34205e-13 6.31578e-13 2 -4.936670835180395e-01 -4.936670835182397e-01 2.00173e-13 9.26093e-13 3 3.757271285733778e-01 3.757271285734531e-01 7.53286e-14 1.35136e-12 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.408406876096425e+00 -3.408406876096851e+00 4.26326e-13 7.36655e-12 2 -3.473915374442435e+00 -3.473915374442530e+00 9.54792e-14 1.31397e-11 3 1.243640184393402e+00 1.243640184393271e+00 1.31006e-13 5.08549e-12 ----------------------------------------------------------------------------------------------------- 22 Mg 1 6.151050585205946e+00 6.151050585200559e+00 5.38680e-12 4.07256e-11 * 2 2.865640087459406e+00 2.865640087458126e+00 1.27987e-12 1.13753e-11 3 -2.627108503354287e+00 -2.627108503354105e+00 1.82077e-13 2.93898e-12 ----------------------------------------------------------------------------------------------------- 23 Mg 1 1.066385585046545e+00 1.066385585046395e+00 1.49214e-13 1.74150e-12 2 -1.743793710913782e+00 -1.743793710913649e+00 1.32117e-13 9.84768e-12 3 9.413318559580998e-01 9.413318559579300e-01 1.69753e-13 2.87192e-12 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -3.790644817801511e+00 -3.790644817802898e+00 1.38733e-12 5.28644e-12 2 1.048497907441700e+00 1.048497907441920e+00 2.20268e-13 3.27027e-12 3 4.835184675962175e+00 4.835184675961735e+00 4.40536e-13 1.20197e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -8.561058551267360e-01 -8.561058551259477e-01 7.88258e-13 4.18876e-12 2 1.075490183234415e+00 1.075490183234311e+00 1.03695e-13 7.08322e-13 3 -6.851374074077627e-01 -6.851374074075882e-01 1.74527e-13 1.90836e-12 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -1.007369617861309e-02 -1.007369617868630e-02 7.32071e-14 4.30279e-13 2 2.629550601412256e-01 2.629550601412520e-01 2.64233e-14 1.97609e-12 3 -1.346031174868608e+00 -1.346031174868217e+00 3.91243e-13 5.74762e-12 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -5.909875911259975e-01 -5.909875911248027e-01 1.19482e-12 3.89022e-13 2 5.601750697006449e-01 5.601750697007656e-01 1.20681e-13 1.58795e-12 3 2.013171596521420e+00 2.013171596521341e+00 7.90479e-14 4.95826e-12 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.484901409897901e-01 -4.484901409895364e-01 2.53686e-13 5.33412e-12 2 -5.527391869506636e-02 -5.527391869506510e-02 1.25594e-15 2.23020e-12 3 4.445310098187751e-01 4.445310098181159e-01 6.59195e-13 1.90548e-12 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.284303596184524e+00 1.284303596185200e+00 6.76348e-13 1.91114e-12 2 2.009907578066881e+00 2.009907578066731e+00 1.49658e-13 8.78408e-13 3 -1.457936838358519e+00 -1.457936838358324e+00 1.95843e-13 2.52687e-13 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.791526246260515e-01 1.791526246261403e-01 8.87346e-14 6.09346e-13 2 3.328030864842247e+00 3.328030864847697e+00 5.44986e-12 1.01670e-11 3 -3.221577232074635e+00 -3.221577232074202e+00 4.32543e-13 9.31832e-12 ----------------------------------------------------------------------------------------------------- 31 Mg 1 9.752502363252556e-01 9.752502363252196e-01 3.60822e-14 3.91953e-12 2 -2.885892281126810e+00 -2.885892281126377e+00 4.32099e-13 2.10942e-12 3 3.314651351679820e+00 3.314651351682200e+00 2.38032e-12 6.57785e-12 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.102175054031369e-01 1.102175054031970e-01 6.00214e-14 1.59346e-12 2 2.173661829464823e-01 2.173661829464108e-01 7.14984e-14 5.78038e-13 3 9.103271276721941e-01 9.103271276725045e-01 3.10307e-13 3.04390e-12 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 7.26715e-12 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 = Mn | a0 = 3.8232297897338867 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.477334575164472e-01 3.477334575184708e-01 2.02366e-12 8.63365e-12 2 -1.642764273113850e+00 -1.642764273114132e+00 2.81331e-13 9.45422e-12 3 -1.736876699129877e+00 -1.736876699127409e+00 2.46847e-12 4.87144e-12 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -5.349257252972855e+00 -5.349257252975679e+00 2.82441e-12 1.14682e-11 2 -7.323048588543383e+00 -7.323048588545118e+00 1.73550e-12 1.47535e-11 3 -2.729113740367545e+00 -2.729113740366454e+00 1.09024e-12 4.20108e-13 ----------------------------------------------------------------------------------------------------- 3 Mn 1 2.252341557099309e+01 2.252341557099167e+01 1.42109e-12 1.54543e-11 2 -1.375122331033645e+01 -1.375122331033548e+01 9.78773e-13 1.32445e-11 3 -1.042082106314043e+01 -1.042082106313820e+01 2.23466e-12 1.53975e-11 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -1.714312869329848e+01 -1.714312869329937e+01 8.98837e-13 2.23110e-11 2 1.631683123486294e+01 1.631683123487317e+01 1.02283e-11 2.60556e-11 3 -8.781862644082940e+00 -8.781862644088745e+00 5.80513e-12 1.53602e-11 ----------------------------------------------------------------------------------------------------- 5 Mn 1 -1.434998701122464e+01 -1.434998701122592e+01 1.27898e-12 2.01137e-11 2 -1.696575813742989e+01 -1.696575813742980e+01 9.59233e-14 4.15881e-11 3 -4.031379814279718e+00 -4.031379814279024e+00 6.93667e-13 4.26414e-12 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.499500976576298e+01 1.499500976578032e+01 1.73443e-11 8.69811e-11 2 9.351880989700650e+00 9.351880989703153e+00 2.50289e-12 5.23830e-11 3 -8.063805655750230e+00 -8.063805655746073e+00 4.15668e-12 9.18909e-12 ----------------------------------------------------------------------------------------------------- 7 Mn 1 7.346392854260613e+00 7.346392854259710e+00 9.03277e-13 3.72761e-10 * 2 -2.702802883424169e+00 -2.702802883423557e+00 6.11511e-13 8.55627e-12 3 -7.309986273560102e-01 -7.309986273556629e-01 3.47278e-13 1.48789e-11 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -1.438465903521813e+01 -1.438465903521810e+01 2.66454e-14 2.01119e-11 2 -7.660865188541176e+00 -7.660865188541965e+00 7.88702e-13 1.84199e-11 3 6.901535362380024e+00 6.901535362381486e+00 1.46194e-12 1.71116e-11 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -6.679641730692724e+00 -6.679641730693850e+00 1.12532e-12 6.95657e-11 2 -7.111493874922805e+00 -7.111493874917244e+00 5.56089e-12 2.77982e-11 3 1.292048137210896e+00 1.292048137211940e+00 1.04361e-12 2.45248e-12 ----------------------------------------------------------------------------------------------------- 10 Mn 1 5.317019714518604e+00 5.317019714523389e+00 4.78551e-12 2.11235e-11 2 8.521069976573475e+00 8.521069976564648e+00 8.82672e-12 4.61338e-11 3 1.634304824338031e+00 1.634304824338841e+00 8.09575e-13 1.30225e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 8.147752983359127e-01 8.147752983366071e-01 6.94445e-13 6.68310e-12 2 2.046283078014101e+01 2.046283078012860e+01 1.24132e-11 4.29772e-11 3 -1.261881523235419e+01 -1.261881523236727e+01 1.30846e-11 5.59179e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.420465080652263e+00 -1.420465080650598e+00 1.66511e-12 2.53175e-12 2 8.251280882176943e+00 8.251280882169576e+00 7.36655e-12 3.44080e-12 3 -1.020783572748518e+01 -1.020783572749050e+01 5.31308e-12 2.17213e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 5.258205097085193e+00 5.258205097085916e+00 7.22977e-13 1.83711e-11 2 4.359145595160796e+00 4.359145595159721e+00 1.07470e-12 1.42331e-11 3 -1.021549646101528e+00 -1.021549646099419e+00 2.10920e-12 1.04301e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 2.993143158546430e-01 2.993143158553301e-01 6.87117e-13 1.32186e-11 2 4.657114624910426e+00 4.657114624911030e+00 6.04850e-13 1.85540e-11 3 -3.859106402861978e+00 -3.859106402861094e+00 8.83738e-13 6.71330e-12 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.123115914900571e+01 1.123115914898581e+01 1.98987e-11 3.72857e-11 2 1.239352468732884e+01 1.239352468732986e+01 1.01608e-12 1.04201e-10 3 8.023476695074436e+00 8.023476695075530e+00 1.09424e-12 3.96376e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -1.550792298493592e+00 -1.550792298494093e+00 5.01155e-13 3.02824e-12 2 -1.696960198061038e+00 -1.696960198060152e+00 8.85292e-13 2.62637e-11 3 -1.885412879785966e+00 -1.885412879785233e+00 7.32747e-13 1.83800e-11 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -9.773041014921276e+00 -9.773041014912801e+00 8.47500e-12 1.34914e-11 2 -5.272852063944048e+00 -5.272852063945135e+00 1.08713e-12 5.55378e-12 3 1.412499647043561e+01 1.412499647044122e+01 5.60796e-12 1.17256e-10 * ----------------------------------------------------------------------------------------------------- 18 Mn 1 3.605174965845685e+00 3.605174965843367e+00 2.31726e-12 3.16014e-11 2 -1.162751713980791e+01 -1.162751713980145e+01 6.45883e-12 5.03793e-11 3 2.235810337405808e+01 2.235810337404044e+01 1.76357e-11 5.44951e-11 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -4.976054211901159e-01 -4.976054211881400e-01 1.97586e-12 1.64244e-11 2 -6.959295451339485e+00 -6.959295451338854e+00 6.30607e-13 2.09894e-11 3 -1.128952597777993e+00 -1.128952597779926e+00 1.93223e-12 1.58495e-12 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -4.466860873575514e+00 -4.466860873564933e+00 1.05809e-11 7.80958e-11 2 1.016056605585155e+00 1.016056605584468e+00 6.86784e-13 1.92018e-11 3 -9.367093871424980e-01 -9.367093871422705e-01 2.27485e-13 1.64629e-11 ----------------------------------------------------------------------------------------------------- 21 Mn 1 -1.416665968437420e+01 -1.416665968437852e+01 4.31832e-12 1.42979e-11 2 -8.607727852578941e+00 -8.607727852578403e+00 5.38236e-13 3.82467e-11 3 -1.659941247654396e+01 -1.659941247654428e+01 3.23297e-13 2.04317e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 8.964050915207212e+00 8.964050915205789e+00 1.42286e-12 1.66622e-12 2 -3.105754376939446e+00 -3.105754376938986e+00 4.60076e-13 8.81659e-11 3 6.666580625642946e-01 6.666580625664890e-01 2.19436e-12 1.98264e-11 ----------------------------------------------------------------------------------------------------- 23 Mn 1 1.023468681104139e+01 1.023468681103020e+01 1.11804e-11 1.45484e-10 * 2 -3.592867036414526e+00 -3.592867036415383e+00 8.57536e-13 1.23959e-11 3 1.045074455377679e+01 1.045074455378213e+01 5.34506e-12 3.07146e-10 * ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.023531912637829e+00 1.023531912642546e+00 4.71689e-12 8.76965e-12 2 1.468488522792862e+01 1.468488522792492e+01 3.69837e-12 1.70868e-11 3 1.011331604636731e+01 1.011331604636832e+01 1.01252e-12 2.38121e-11 ----------------------------------------------------------------------------------------------------- 25 Mn 1 -6.851585989498684e+00 -6.851585989499641e+00 9.57456e-13 1.38476e-11 2 -1.544478683711365e+01 -1.544478683712394e+01 1.02975e-11 5.11182e-11 3 5.904940405051081e+00 5.904940405054151e+00 3.07043e-12 2.90550e-11 ----------------------------------------------------------------------------------------------------- 26 Mn 1 1.340937450033555e+01 1.340937450033288e+01 2.67519e-12 2.92140e-11 2 5.521919744905107e+00 5.521919744903921e+00 1.18572e-12 1.79838e-11 3 -4.635789344848638e-01 -4.635789344819468e-01 2.91700e-12 1.54703e-11 ----------------------------------------------------------------------------------------------------- 27 Mn 1 1.742641653324442e+00 1.742641653324898e+00 4.56524e-13 1.78539e-11 2 4.889789858115344e+00 4.889789858113716e+00 1.62714e-12 3.96883e-11 3 2.476167099883300e+00 2.476167099883431e+00 1.31450e-13 1.41593e-11 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -3.068087506162001e+00 -3.068087506160719e+00 1.28209e-12 3.72116e-11 2 -6.214418344033562e-01 -6.214418344000768e-01 3.27938e-12 1.34591e-11 3 2.827876613199285e+00 2.827876613199447e+00 1.61204e-13 8.71347e-12 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -1.419448779621953e+01 -1.419448779622375e+01 4.21885e-12 2.84201e-10 * 2 1.985080365842260e-01 1.985080365876250e-01 3.39900e-12 1.78640e-11 3 -2.924304886405230e+00 -2.924304886405403e+00 1.72307e-13 8.18501e-12 ----------------------------------------------------------------------------------------------------- 30 Mn 1 6.707248123202374e+00 6.707248123191540e+00 1.08349e-11 4.97486e-11 2 9.277663763968985e+00 9.277663763974180e+00 5.19584e-12 2.52580e-11 3 -5.758566985293064e+00 -5.758566985294330e+00 1.26565e-12 3.68843e-11 ----------------------------------------------------------------------------------------------------- 31 Mn 1 4.985994304773975e+00 4.985994304777273e+00 3.29781e-12 1.51399e-11 2 -8.554855345616101e+00 -8.554855345616147e+00 4.61853e-14 2.26272e-11 3 7.888682513361983e+00 7.888682513356473e+00 5.51026e-12 1.77618e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -4.909469021207659e+00 -4.909469021204777e+00 2.88214e-12 1.42366e-11 2 2.739512384587704e+00 2.739512384583414e+00 4.29035e-12 1.83511e-11 3 -7.637467573579089e-01 -7.637467573581616e-01 2.52687e-13 3.10707e-12 ----------------------------------------------------------------------------------------------------- * 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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 1.71227e-11 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 = Mo | a0 = 4.235809326171875 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -6.438781260711602e+01 -6.438781260714453e+01 2.85070e-11 5.16849e-11 2 -6.857089891638498e+01 -6.857089891638898e+01 4.00746e-12 1.08557e-10 3 -1.373904572094973e+01 -1.373904572094801e+01 1.72662e-12 4.94751e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.494892181419984e+01 4.494892181419891e+01 9.30811e-13 2.20560e-10 2 9.095984225986741e+01 9.095984225987533e+01 7.91545e-12 2.05745e-10 3 -2.117987554114492e+01 -2.117987554112279e+01 2.21334e-11 2.24638e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 -6.484040257380441e+01 -6.484040257377464e+01 2.97717e-11 1.92173e-10 2 -6.613366365240313e+01 -6.613366365242111e+01 1.79767e-11 2.13532e-10 3 4.561905905794627e+01 4.561905905794081e+01 5.45697e-12 4.36629e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.185340661046316e+01 -1.185340661045473e+01 8.42348e-12 9.06262e-11 2 6.518764976055270e+01 6.518764976059450e+01 4.17941e-11 1.00115e-10 3 -4.625298523472541e+01 -4.625298523471431e+01 1.11058e-11 2.29740e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 2.293665276419559e+01 2.293665276421273e+01 1.71489e-11 2.64357e-11 2 -7.080702321649747e+01 -7.080702321646308e+01 3.43903e-11 1.02801e-10 3 -9.559364884326858e+01 -9.559364884325203e+01 1.65556e-11 3.07153e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 9.876561902299269e+01 9.876561902305798e+01 6.52847e-11 3.39668e-10 2 -5.271217642645119e+01 -5.271217642644189e+01 9.30100e-12 1.32459e-10 3 -1.476723143362296e+01 -1.476723143362505e+01 2.08544e-12 8.39950e-11 ----------------------------------------------------------------------------------------------------- 7 Mo 1 4.351524605921449e+01 4.351524605921552e+01 1.03029e-12 6.16680e-11 2 -1.172147885599117e+02 -1.172147885599363e+02 2.45564e-11 2.12609e-10 3 -9.172394677262082e+01 -9.172394677263023e+01 9.40759e-12 2.26194e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 1.214521794762418e+01 1.214521794761030e+01 1.38769e-11 3.14575e-11 2 1.344567702548855e+02 1.344567702548844e+02 1.08002e-12 7.67102e-11 3 1.032859795406820e+02 1.032859795405112e+02 1.70772e-10 4.97138e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -4.839462813387266e+01 -4.839462813385018e+01 2.24816e-11 6.40412e-11 2 -6.349330105382646e+01 -6.349330105380226e+01 2.42082e-11 1.12993e-09 * 3 -5.009211655916730e+01 -5.009211655916049e+01 6.81410e-12 1.32090e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 3.607501052668349e+01 3.607501052667918e+01 4.30589e-12 9.25127e-11 2 3.017612960963384e+01 3.017612960960626e+01 2.75833e-11 4.64873e-11 3 -2.532292665470177e+01 -2.532292665471056e+01 8.79652e-12 3.06528e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 7.237401133148961e+01 7.237401133144762e+01 4.19931e-11 1.90184e-10 2 -9.102702872670548e+01 -9.102702872669386e+01 1.16245e-11 1.08230e-10 3 -5.796678575262355e+01 -5.796678575261594e+01 7.60991e-12 1.30647e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -5.781399821736610e+01 -5.781399821736084e+01 5.25802e-12 8.70344e-11 2 7.879820776237344e+01 7.879820776240835e+01 3.49161e-11 1.42791e-10 3 3.384283474014773e+01 3.384283474014003e+01 7.69518e-12 1.85878e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.251165364982317e+02 -1.251165364981752e+02 5.65024e-11 9.57101e-11 2 3.607294577369450e+01 3.607294577366572e+01 2.87770e-11 2.27445e-11 3 -4.316560531293787e+01 -4.316560531295730e+01 1.94333e-11 9.88507e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 5.394723363619421e+01 5.394723363627708e+01 8.28635e-11 3.11857e-10 2 7.622379443445298e+01 7.622379443445843e+01 5.44276e-12 4.66684e-11 3 -7.294887676756711e+01 -7.294887676761722e+01 5.01075e-11 3.17328e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.492958150405333e+02 1.492958150404843e+02 4.90843e-11 3.26025e-10 2 -1.888861499874248e+02 -1.888861499874948e+02 6.99742e-11 4.29281e-10 3 -7.039368291215559e+00 -7.039368291192582e+00 2.29772e-11 7.38387e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -1.159542000497378e+02 -1.159542000497593e+02 2.15010e-11 9.25553e-11 2 1.099698057526347e+02 1.099698057527025e+02 6.77574e-11 2.19131e-10 3 4.937069151395720e+00 4.937069151355739e+00 3.99814e-11 1.79393e-10 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -9.983374398894686e+00 -9.983374398881313e+00 1.33724e-11 3.59073e-11 2 -5.333827833128281e+01 -5.333827833129850e+01 1.56888e-11 2.63910e-10 3 3.046127694265724e+01 3.046127694259880e+01 5.84421e-11 9.90497e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 4.400951973762385e+01 4.400951973758277e+01 4.10765e-11 1.43451e-10 2 -4.467225081439572e+01 -4.467225081436374e+01 3.19744e-11 6.48441e-11 3 2.620229548979698e+01 2.620229548978862e+01 8.36309e-12 1.42908e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 6.604188985505269e+01 6.604188985505219e+01 4.97380e-13 2.28368e-11 2 -5.509775305564034e+01 -5.509775305561413e+01 2.62048e-11 8.34177e-11 3 9.042893351019382e+00 9.042893351007010e+00 1.23723e-11 5.99378e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -5.661575185426656e+01 -5.661575185426376e+01 2.79243e-12 1.86823e-10 2 5.393590218429103e+01 5.393590218428647e+01 4.56168e-12 4.79972e-11 3 1.214977540526959e+01 1.214977540527638e+01 6.78213e-12 3.14877e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.307943851887879e+02 -1.307943851886766e+02 1.11328e-10 2.86320e-10 2 -1.143689383886906e+02 -1.143689383886990e+02 8.32756e-12 3.31397e-11 3 -1.983632890903395e+01 -1.983632890905348e+01 1.95364e-11 2.27196e-11 ----------------------------------------------------------------------------------------------------- 22 Mo 1 1.070506304909643e+02 1.070506304909605e+02 3.73745e-12 2.44682e-10 2 1.982473708693092e+02 1.982473708692893e+02 1.99805e-11 3.61069e-10 3 2.701996573402408e+01 2.701996573402388e+01 1.95399e-13 4.57732e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 3.640877833327657e+01 3.640877833324313e+01 3.34452e-11 1.30889e-10 2 -2.773973039724908e+01 -2.773973039725218e+01 3.10152e-12 2.20890e-10 3 5.089159936564789e+01 5.089159936562305e+01 2.48406e-11 5.14433e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -3.151595623651182e+01 -3.151595623650294e+01 8.87468e-12 1.48827e-10 2 -4.213441791026695e+01 -4.213441791020916e+01 5.77955e-11 1.02283e-10 3 4.059431499670968e+01 4.059431499672844e+01 1.87512e-11 1.10571e-09 * ----------------------------------------------------------------------------------------------------- 25 Mo 1 -4.598408540808718e+01 -4.598408540808157e+01 5.60618e-12 1.05373e-10 2 -1.080154520927663e+01 -1.080154520929191e+01 1.52802e-11 5.71703e-11 3 -1.492440369563833e+01 -1.492440369562198e+01 1.63496e-11 5.06795e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 3.146803270509821e+00 3.146803270523419e+00 1.35985e-11 3.19544e-11 2 5.829682297315210e+01 5.829682297310391e+01 4.81890e-11 7.20988e-11 3 6.967574260696433e+01 6.967574260700472e+01 4.03872e-11 1.21432e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -3.041951699221984e+01 -3.041951699221541e+01 4.43023e-12 5.18805e-09 * 2 4.674864053111355e+01 4.674864053114079e+01 2.72422e-11 1.49214e-11 3 1.085282015325727e+01 1.085282015326263e+01 5.36637e-12 9.30829e-11 ----------------------------------------------------------------------------------------------------- 28 Mo 1 4.031720159801798e+00 4.031720159804838e+00 3.04023e-12 1.15032e-10 2 2.197251957535014e+01 2.197251957534777e+01 2.36255e-12 3.52404e-10 3 2.136505748075175e+01 2.136505748075885e+01 7.09477e-12 2.03642e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -1.909039318351278e+02 -1.909039318349147e+02 2.13078e-10 3.52287e-10 2 -5.061513981298530e+01 -5.061513981296395e+01 2.13589e-11 2.10896e-10 3 -1.314250135573449e+02 -1.314250135573456e+02 6.82121e-13 8.15021e-10 * ----------------------------------------------------------------------------------------------------- 30 Mo 1 4.058140510298509e+01 4.058140510297436e+01 1.07292e-11 3.63443e-11 2 7.371799429169312e+01 7.371799429171617e+01 2.30500e-11 4.08519e-10 3 3.859325621138547e+01 3.859325621138081e+01 4.65405e-12 1.26313e-10 ----------------------------------------------------------------------------------------------------- 31 Mo 1 1.796566631504215e+02 1.796566631503555e+02 6.59952e-11 5.76023e-10 2 -1.069306716235377e+01 -1.069306716235040e+01 3.37153e-12 9.30047e-11 3 1.430553171386665e+02 1.430553171386412e+02 2.53237e-11 5.33618e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -3.035315163927527e+01 -3.035315163924760e+01 2.76721e-11 2.26745e-10 2 5.354175558874215e+01 5.354175558879611e+01 5.39586e-11 5.94014e-12 3 3.838890168024078e+01 3.838890168025459e+01 1.38130e-11 2.14783e-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 = 3: |F_model - F_numer| error = ----------------------- = 8.09820e-12 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 = Mt | a0 = 3.548177719116211 | (Configuration in file "config-Mt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mt 1 -5.160634761875377e+00 -5.160634761877408e+00 2.03126e-12 4.53904e-11 2 6.911874656316674e+00 6.911874656312986e+00 3.68772e-12 1.62528e-11 3 -5.313227511269297e+00 -5.313227511266652e+00 2.64500e-12 2.78080e-11 ----------------------------------------------------------------------------------------------------- 2 Mt 1 9.235295044913576e+01 9.235295044917821e+01 4.24478e-11 4.03958e-10 2 -1.189588404347178e+02 -1.189588404346154e+02 1.02318e-10 7.54454e-11 3 -5.375009623553749e+00 -5.375009623555136e+00 1.38645e-12 3.20970e-11 ----------------------------------------------------------------------------------------------------- 3 Mt 1 -2.640944439054908e+01 -2.640944439052362e+01 2.54623e-11 7.66534e-11 2 -6.417382120698933e+00 -6.417382120693776e+00 5.15765e-12 1.23892e-11 3 1.912924124087044e+01 1.912924124086783e+01 2.60769e-12 1.94227e-11 ----------------------------------------------------------------------------------------------------- 4 Mt 1 1.760089145485331e+00 1.760089145481302e+00 4.02900e-12 2.88986e-10 2 -3.762141548356481e+01 -3.762141548355186e+01 1.29461e-11 5.54508e-11 3 -3.570568982845322e+01 -3.570568982844748e+01 5.74119e-12 2.78760e-10 ----------------------------------------------------------------------------------------------------- 5 Mt 1 1.290443375681182e+01 1.290443375681869e+01 6.86740e-12 1.14035e-10 2 -1.283704790631663e+00 -1.283704790633058e+00 1.39511e-12 3.76077e-11 3 -2.133959160175013e+01 -2.133959160174915e+01 9.80549e-13 7.10827e-11 ----------------------------------------------------------------------------------------------------- 6 Mt 1 -6.837277546617402e+00 -6.837277546603714e+00 1.36886e-11 1.95461e-11 2 1.284494018480494e+00 1.284494018481519e+00 1.02474e-12 1.96116e-11 3 -6.803776575475971e+00 -6.803776575478214e+00 2.24354e-12 1.29656e-11 ----------------------------------------------------------------------------------------------------- 7 Mt 1 -3.559455805718152e+00 -3.559455805723095e+00 4.94271e-12 1.76388e-10 2 -1.402765379527503e+00 -1.402765379524704e+00 2.79865e-12 2.20983e-10 3 1.601401604151226e+01 1.601401604152049e+01 8.22808e-12 4.75140e-11 ----------------------------------------------------------------------------------------------------- 8 Mt 1 3.622511944842130e+01 3.622511944842750e+01 6.20304e-12 1.96465e-11 2 2.831926365284406e+01 2.831926365285324e+01 9.18021e-12 6.49329e-11 3 -9.418089742376367e+01 -9.418089742376358e+01 8.52651e-14 4.39968e-11 ----------------------------------------------------------------------------------------------------- 9 Mt 1 -1.253349292182554e+02 -1.253349292182395e+02 1.58735e-11 2.31722e-10 2 8.892856271290381e+01 8.892856271286099e+01 4.28173e-11 9.21858e-11 3 -2.830263781019693e+01 -2.830263781019657e+01 3.62377e-13 3.74385e-11 ----------------------------------------------------------------------------------------------------- 10 Mt 1 7.944785109057956e+01 7.944785109056407e+01 1.54898e-11 3.00830e-10 2 3.202191951476857e+01 3.202191951476578e+01 2.79243e-12 1.11164e-10 3 -1.191439609661982e+02 -1.191439609661657e+02 3.24860e-11 1.47509e-10 ----------------------------------------------------------------------------------------------------- 11 Mt 1 1.887118512456609e+02 1.887118512456449e+02 1.60014e-11 9.11541e-10 * 2 -2.093366724321492e+02 -2.093366724320951e+02 5.40581e-11 5.34044e-11 3 5.478937469752004e+01 5.478937469753204e+01 1.20011e-11 2.25810e-11 ----------------------------------------------------------------------------------------------------- 12 Mt 1 -2.832233078554978e+02 -2.832233078553725e+02 1.25283e-10 9.03810e-10 * 2 1.679456796305504e+02 1.679456796305377e+02 1.27329e-11 3.09313e-10 3 7.315632794088569e+01 7.315632794088148e+01 4.20641e-12 1.15193e-10 ----------------------------------------------------------------------------------------------------- 13 Mt 1 -2.094056323426405e+01 -2.094056323422360e+01 4.04548e-11 6.73630e-11 2 -7.510924002068308e+00 -7.510924002060106e+00 8.20233e-12 8.45732e-11 3 -2.992095543817352e+00 -2.992095543821153e+00 3.80185e-12 6.11995e-11 ----------------------------------------------------------------------------------------------------- 14 Mt 1 8.672770810135594e+00 8.672770810148458e+00 1.28644e-11 1.99247e-10 2 6.545876458504068e+01 6.545876458502414e+01 1.65414e-11 7.42489e-10 3 -5.669681296587935e+01 -5.669681296588860e+01 9.25127e-12 1.17339e-10 ----------------------------------------------------------------------------------------------------- 15 Mt 1 1.699115431886385e+01 1.699115431886376e+01 8.52651e-14 1.08589e-10 2 -4.380898294481738e+01 -4.380898294480733e+01 1.00471e-11 8.31335e-11 3 7.559847878966011e+01 7.559847878966539e+01 5.28644e-12 3.17328e-11 ----------------------------------------------------------------------------------------------------- 16 Mt 1 1.629864960610424e+02 1.629864960610479e+02 5.51381e-12 5.28814e-10 2 -1.460430471704670e+01 -1.460430471706990e+01 2.31974e-11 7.31930e-11 3 -9.586800403121171e+01 -9.586800403118416e+01 2.75548e-11 9.79981e-11 ----------------------------------------------------------------------------------------------------- 17 Mt 1 -6.847435852633257e+01 -6.847435852631143e+01 2.11315e-11 3.56422e-10 2 -3.606108785456539e+01 -3.606108785458299e+01 1.75930e-11 6.00267e-11 3 -9.443786478199875e+01 -9.443786478193927e+01 5.94866e-11 2.49983e-10 ----------------------------------------------------------------------------------------------------- 18 Mt 1 -4.429058385685693e+01 -4.429058385689917e+01 4.22347e-11 6.35154e-11 2 1.074124418448503e+02 1.074124418448112e+02 3.90799e-11 7.11822e-11 3 -4.632980946367594e+01 -4.632980946374162e+01 6.56755e-11 4.98304e-11 ----------------------------------------------------------------------------------------------------- 19 Mt 1 7.051028210120694e+01 7.051028210119966e+01 7.27596e-12 1.30598e-11 2 -8.499878093442025e+01 -8.499878093444286e+01 2.26095e-11 2.35147e-10 3 1.423032647125969e+02 1.423032647125061e+02 9.08642e-11 1.27073e-10 ----------------------------------------------------------------------------------------------------- 20 Mt 1 -3.969981960653894e+01 -3.969981960654443e+01 5.49250e-12 8.28422e-11 2 -5.768973909500878e+01 -5.768973909500656e+01 2.21689e-12 2.52598e-11 3 1.223672791951677e+02 1.223672791951225e+02 4.52189e-11 3.56877e-10 ----------------------------------------------------------------------------------------------------- 21 Mt 1 5.082194853691620e+01 5.082194853691621e+01 1.42109e-14 4.04796e-11 2 -7.277481739732059e+01 -7.277481739734974e+01 2.91465e-11 1.15723e-09 * 3 3.402399351375281e+01 3.402399351375571e+01 2.89901e-12 6.89226e-11 ----------------------------------------------------------------------------------------------------- 22 Mt 1 7.116227272792500e+01 7.116227272792612e+01 1.12266e-12 6.28120e-11 2 4.577297106318453e+01 4.577297106309320e+01 9.13261e-11 1.81977e-10 3 -9.288181975767557e+01 -9.288181975766628e+01 9.29390e-12 2.63299e-10 ----------------------------------------------------------------------------------------------------- 23 Mt 1 4.264766168242355e+00 4.264766168241838e+00 5.16920e-13 5.48782e-09 * 2 -6.281216080598515e+01 -6.281216080598228e+01 2.87059e-12 4.35371e-10 3 3.359409045667636e+01 3.359409045664223e+01 3.41345e-11 9.80336e-11 ----------------------------------------------------------------------------------------------------- 24 Mt 1 -6.714852547034022e+01 -6.714852547033858e+01 1.63425e-12 1.20816e-09 * 2 -1.696379039392292e+00 -1.696379039392637e+00 3.45057e-13 6.65199e-11 3 5.616782341900876e+01 5.616782341901246e+01 3.70193e-12 3.65858e-10 ----------------------------------------------------------------------------------------------------- 25 Mt 1 -1.055979668950986e+01 -1.055979668951499e+01 5.12479e-12 6.81286e-11 2 1.435497618779065e+02 1.435497618778309e+02 7.55165e-11 1.00073e-10 3 -9.573958710359946e+01 -9.573958710359712e+01 2.34479e-12 8.15731e-10 ----------------------------------------------------------------------------------------------------- 26 Mt 1 -1.179822734911905e+02 -1.179822734911920e+02 1.47793e-12 2.75435e-10 2 1.629322060842765e+01 1.629322060839197e+01 3.56799e-11 1.23990e-11 3 1.319258482534970e+02 1.319258482534220e+02 7.49765e-11 4.70095e-11 ----------------------------------------------------------------------------------------------------- 27 Mt 1 5.190386013093461e+01 5.190386013094734e+01 1.27329e-11 3.87885e-11 2 -1.672317837851410e+01 -1.672317837850418e+01 9.92273e-12 3.75486e-11 3 2.657797983760782e+01 2.657797983761385e+01 6.02185e-12 2.33484e-11 ----------------------------------------------------------------------------------------------------- 28 Mt 1 -9.897498193948834e+00 -9.897498193927840e+00 2.09948e-11 7.46745e-11 2 1.344974040882188e+01 1.344974040883427e+01 1.23901e-11 8.99245e-11 3 -2.860129503249339e+00 -2.860129503265178e+00 1.58393e-11 1.30991e-10 ----------------------------------------------------------------------------------------------------- 29 Mt 1 -1.568919664160133e+01 -1.568919664162664e+01 2.53131e-11 1.58629e-11 2 5.682688958750295e+01 5.682688958756668e+01 6.37357e-11 6.46878e-11 3 2.696966617431101e+01 2.696966617431940e+01 8.39151e-12 9.49996e-11 ----------------------------------------------------------------------------------------------------- 30 Mt 1 -4.183913820566060e+00 -4.183913820559886e+00 6.17373e-12 2.86615e-11 2 9.217794166229327e+00 9.217794166233928e+00 4.60076e-12 6.88924e-11 3 -2.006433067265420e+01 -2.006433067265326e+01 9.45022e-13 6.13305e-11 ----------------------------------------------------------------------------------------------------- 31 Mt 1 1.075663890389525e+02 1.075663890389655e+02 1.29603e-11 2.68756e-10 2 -1.132965548281537e+02 -1.132965548280516e+02 1.02077e-10 2.75406e-10 3 8.598677655318651e+00 8.598677655320646e+00 1.99485e-12 4.04592e-10 ----------------------------------------------------------------------------------------------------- 32 Mt 1 -1.068906559206515e+02 -1.068906559206711e+02 1.96110e-11 1.23265e-10 2 1.036043123107546e+02 1.036043123107563e+02 1.70530e-12 3.60075e-10 3 2.819183236037272e+00 2.819183236020504e+00 1.67679e-11 2.40696e-12 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 5.94779e-12 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 = N | a0 = 1.9528779983520508 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.224768812982162e+02 -1.224768812982072e+02 8.96705e-12 3.54791e-09 2 -3.677666902161101e+02 -3.677666902156202e+02 4.89933e-10 5.40547e-09 3 -3.512126075238290e+02 -3.512126075247299e+02 9.00968e-10 8.02822e-09 ----------------------------------------------------------------------------------------------------- 2 N 1 -6.613230060768959e+03 -6.613230060764581e+03 4.37831e-09 3.56340e-09 2 6.932144410104558e+03 6.932144410102320e+03 2.23827e-09 2.45673e-08 3 1.658938516483355e+02 1.658938516482470e+02 8.85620e-11 8.29911e-09 ----------------------------------------------------------------------------------------------------- 3 N 1 1.108198478291902e+03 1.108198478291314e+03 5.88216e-10 4.34261e-09 2 -1.538096636295573e+02 -1.538096636294312e+02 1.26107e-10 2.20646e-09 3 -1.564014149325276e+03 -1.564014149326137e+03 8.60609e-10 8.51628e-09 ----------------------------------------------------------------------------------------------------- 4 N 1 -1.996845915467692e+04 -1.996845915467524e+04 1.67711e-09 2.47812e-07 * 2 -1.117077920484375e+05 -1.117077920484655e+05 2.79833e-08 9.62755e-08 3 1.166373610239204e+05 1.166373610239420e+05 2.16532e-08 4.23301e-07 * ----------------------------------------------------------------------------------------------------- 5 N 1 5.748324387200626e+03 5.748324387197210e+03 3.41606e-09 4.34284e-09 2 -7.927369590150462e+03 -7.927369590147890e+03 2.57205e-09 9.39872e-09 3 -6.950827017377873e+02 -6.950827017372829e+02 5.04315e-10 1.11642e-08 ----------------------------------------------------------------------------------------------------- 6 N 1 5.335900171459014e+02 5.335900171409249e+02 4.97641e-09 8.66726e-09 2 -2.011270954183058e+02 -2.011270954172016e+02 1.10421e-09 9.65539e-09 3 -2.181518165186725e+02 -2.181518165187904e+02 1.17865e-10 4.14636e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 1.929343443106035e+03 1.929343443108244e+03 2.20984e-09 1.02762e-08 2 -1.649178670851802e+03 -1.649178670850771e+03 1.03114e-09 4.86739e-09 3 -3.669302912826846e+02 -3.669302912833331e+02 6.48527e-10 7.00044e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 -2.885733344676659e+02 -2.885733344664324e+02 1.23350e-09 2.15153e-08 2 6.858559295084748e+02 6.858559295071057e+02 1.36913e-09 4.02440e-09 3 -2.607401434546440e+03 -2.607401434546750e+03 3.10592e-10 3.49096e-08 ----------------------------------------------------------------------------------------------------- 9 N 1 2.001826657707173e+04 2.001826657704831e+04 2.34249e-08 2.17606e-07 * 2 1.121272621836495e+05 1.121272621835561e+05 9.33942e-08 1.27286e-07 3 -1.162970987396577e+05 -1.162970987396305e+05 2.72121e-08 1.72528e-07 * ----------------------------------------------------------------------------------------------------- 10 N 1 -2.687258601612676e+02 -2.687258601601823e+02 1.08531e-09 5.36795e-09 2 4.645523488220412e+01 4.645523488296303e+01 7.58916e-10 5.74330e-09 3 -3.304923792617204e+02 -3.304923792576794e+02 4.04094e-09 5.94434e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 -9.588991635900938e+04 -9.588991635905294e+04 4.35539e-08 6.12374e-07 * 2 -8.244492056355570e+03 -8.244492056357301e+03 1.73168e-09 1.06083e-07 3 -6.263446092581479e+04 -6.263446092580317e+04 1.16197e-08 3.15689e-07 * ----------------------------------------------------------------------------------------------------- 12 N 1 -7.080136643723623e+02 -7.080136643728410e+02 4.78735e-10 4.93765e-09 2 -8.116755912085495e+01 -8.116755911923390e+01 1.62105e-09 8.94413e-09 3 -7.747524868680177e+02 -7.747524868691694e+02 1.15165e-09 2.32111e-08 ----------------------------------------------------------------------------------------------------- 13 N 1 1.280597900765138e+03 1.280597900765670e+03 5.32054e-10 4.88444e-09 2 9.804672005103942e+02 9.804672005109190e+02 5.24892e-10 1.61515e-09 3 -2.281183737379698e+03 -2.281183737374619e+03 5.07816e-09 4.33829e-09 ----------------------------------------------------------------------------------------------------- 14 N 1 8.231896024575790e+02 8.231896024564568e+02 1.12220e-09 6.45799e-08 2 3.805819369323217e+03 3.805819369324100e+03 8.82665e-10 4.94028e-08 3 -4.076692175692642e+03 -4.076692175691422e+03 1.22009e-09 5.35806e-08 ----------------------------------------------------------------------------------------------------- 15 N 1 -5.430007209946361e+02 -5.430007209974087e+02 2.77259e-09 3.45398e-08 2 -3.840718295064788e+03 -3.840718295067769e+03 2.98087e-09 4.41587e-08 3 3.947676177662257e+03 3.947676177659924e+03 2.33285e-09 2.08402e-08 ----------------------------------------------------------------------------------------------------- 16 N 1 8.061435591621212e+03 8.061435591621158e+03 5.36602e-11 6.98647e-08 2 1.564492996886661e+04 1.564492996884741e+04 1.92049e-08 5.48607e-08 3 -4.064204023511234e+03 -4.064204023510497e+03 7.36691e-10 7.25049e-09 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.442455106165645e+03 -1.442455106165905e+03 2.59206e-10 4.33420e-09 2 -9.926293836063767e+02 -9.926293836058995e+02 4.77144e-10 5.35022e-09 3 6.018305516290948e+02 6.018305516292545e+02 1.59730e-10 3.48894e-08 ----------------------------------------------------------------------------------------------------- 18 N 1 -6.600590689602778e+03 -6.600590689604014e+03 1.23600e-09 1.07975e-08 2 -9.733628363993063e+03 -9.733628363994230e+03 1.16779e-09 7.10188e-08 3 4.745171467510668e+03 4.745171467510642e+03 2.54659e-11 2.10375e-08 ----------------------------------------------------------------------------------------------------- 19 N 1 2.097768109226137e+02 2.097768109231835e+02 5.69827e-10 5.15092e-09 2 -2.070339271216132e+02 -2.070339271205031e+02 1.11015e-09 8.71404e-09 3 7.528550929890697e+01 7.528550929789334e+01 1.01363e-09 2.17096e-08 ----------------------------------------------------------------------------------------------------- 20 N 1 6.867925366430522e+01 6.867925366532334e+01 1.01812e-09 1.05589e-08 2 1.115808299859713e+03 1.115808299858347e+03 1.36652e-09 6.18311e-08 3 1.121814161064251e+03 1.121814161064147e+03 1.03682e-10 1.27761e-08 ----------------------------------------------------------------------------------------------------- 21 N 1 -4.768738926008787e+02 -4.768738925997904e+02 1.08832e-09 1.47982e-08 2 -1.581723905466611e+03 -1.581723905466046e+03 5.64796e-10 9.21500e-09 3 1.067136677846609e+03 1.067136677847875e+03 1.26602e-09 9.15179e-09 ----------------------------------------------------------------------------------------------------- 22 N 1 3.863952967534589e+03 3.863952967536128e+03 1.53887e-09 4.19345e-08 2 -1.470236502824574e+03 -1.470236502824611e+03 3.72893e-11 3.61160e-09 3 -5.853337722777389e+03 -5.853337722774540e+03 2.84945e-09 5.86742e-08 ----------------------------------------------------------------------------------------------------- 23 N 1 1.768130914086132e+02 1.768130914079783e+02 6.34941e-10 4.69396e-09 2 -6.428834118046460e+02 -6.428834118041503e+02 4.95675e-10 2.23129e-08 3 5.086526006410808e+02 5.086526006410476e+02 3.31966e-11 4.16037e-09 ----------------------------------------------------------------------------------------------------- 24 N 1 -3.507877741469003e+03 -3.507877741469577e+03 5.73891e-10 5.55196e-08 2 7.987867100559976e+02 7.987867100556331e+02 3.64480e-10 1.14588e-08 3 6.207883289250298e+03 6.207883289248211e+03 2.08729e-09 3.12230e-08 ----------------------------------------------------------------------------------------------------- 25 N 1 -4.816297882945361e+02 -4.816297882962639e+02 1.72781e-09 5.41024e-09 2 -2.609567800823380e+03 -2.609567800822693e+03 6.87123e-10 4.72651e-08 3 -3.001702800458286e+03 -3.001702800460975e+03 2.68938e-09 2.36068e-08 ----------------------------------------------------------------------------------------------------- 26 N 1 8.906731037567483e+02 8.906731037579225e+02 1.17416e-09 5.05531e-09 2 6.133926362661059e+01 6.133926362700275e+01 3.92163e-10 8.95685e-09 3 6.609211152611172e+02 6.609211152599432e+02 1.17393e-09 9.80094e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 -3.374172833190353e+02 -3.374172833197270e+02 6.91728e-10 2.31768e-09 2 1.691368380654507e+03 1.691368380653324e+03 1.18257e-09 1.39360e-08 3 1.778933948207914e+03 1.778933948205125e+03 2.78965e-09 1.23734e-08 ----------------------------------------------------------------------------------------------------- 28 N 1 -3.071879771038758e+01 -3.071879771150144e+01 1.11386e-09 3.34389e-09 2 2.721929284464017e+03 2.721929284463535e+03 4.81577e-10 1.93595e-08 3 2.812675941302068e+03 2.812675941301639e+03 4.29281e-10 2.47746e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 9.191086450616327e+04 9.191086450613067e+04 3.25963e-08 8.60091e-07 * 2 3.389350336605303e+03 3.389350336606756e+03 1.45246e-09 2.52371e-08 3 6.452427559441653e+04 6.452427559442733e+04 1.07975e-08 3.01799e-07 * ----------------------------------------------------------------------------------------------------- 30 N 1 4.163429939106215e+03 4.163429939107605e+03 1.38971e-09 3.12766e-08 2 -6.099984588318393e+02 -6.099984588311589e+02 6.80416e-10 5.36397e-08 3 -3.524989474453058e+03 -3.524989474457539e+03 4.48063e-09 1.24610e-08 ----------------------------------------------------------------------------------------------------- 31 N 1 1.308422979767223e+03 1.308422979768781e+03 1.55751e-09 5.68457e-09 2 -1.503801944472013e+02 -1.503801944467212e+02 4.80156e-10 1.38276e-08 3 9.746611399982928e+02 9.746611399970977e+02 1.19508e-09 1.09023e-08 ----------------------------------------------------------------------------------------------------- 32 N 1 -4.815599315072023e+03 -4.815599315074423e+03 2.40016e-09 1.85237e-08 2 2.169987046053147e+03 2.169987046055436e+03 2.28965e-09 2.96782e-08 3 2.811534417151442e+03 2.811534417154275e+03 2.83308e-09 7.35395e-08 ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 3.62599e-11 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 = Na | a0 = 4.565863609313965 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 -9.571686597150361e+00 -9.571686597150036e+00 3.25073e-13 5.88383e-11 2 -6.678676281800382e+00 -6.678676281797446e+00 2.93543e-12 4.72067e-12 3 -2.921771075009433e+00 -2.921771075010471e+00 1.03828e-12 7.39053e-12 ----------------------------------------------------------------------------------------------------- 2 Na 1 7.663669931535430e+00 7.663669931540789e+00 5.35927e-12 3.50822e-11 2 7.537241207144648e+00 7.537241207144328e+00 3.19744e-13 1.26974e-11 3 1.032295570930557e+00 1.032295570931189e+00 6.32605e-13 3.42948e-12 ----------------------------------------------------------------------------------------------------- 3 Na 1 5.674453759337814e+00 5.674453759332120e+00 5.69322e-12 8.77698e-12 2 -1.433887175725152e+00 -1.433887175724325e+00 8.26228e-13 3.13150e-12 3 9.805501336804696e-01 9.805501336831675e-01 2.69784e-12 9.38294e-12 ----------------------------------------------------------------------------------------------------- 4 Na 1 -8.188094640686677e-01 -8.188094640657997e-01 2.86804e-12 6.36891e-12 2 1.632928548711963e+01 1.632928548710547e+01 1.41611e-11 6.40625e-11 3 -1.343512912134751e+01 -1.343512912134853e+01 1.01252e-12 3.43370e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 -5.805465014384739e+00 -5.805465014389244e+00 4.50484e-12 1.37197e-11 2 -3.879643666330688e+00 -3.879643666329915e+00 7.72715e-13 9.93854e-11 3 5.783714019950633e-02 5.783714019925798e-02 2.48350e-13 9.92573e-12 ----------------------------------------------------------------------------------------------------- 6 Na 1 4.529622037536149e+00 4.529622037539585e+00 3.43636e-12 1.80744e-12 2 7.940932888434445e+00 7.940932888435064e+00 6.19060e-13 1.01021e-11 3 -2.184209057557502e+00 -2.184209057557127e+00 3.75699e-13 2.63523e-12 ----------------------------------------------------------------------------------------------------- 7 Na 1 -6.697341753850882e-01 -6.697341753865828e-01 1.49458e-12 5.20566e-11 2 -3.127189653221808e+00 -3.127189653223044e+00 1.23590e-12 4.90958e-11 3 4.577259158923790e+00 4.577259158923874e+00 8.34888e-14 6.47500e-11 ----------------------------------------------------------------------------------------------------- 8 Na 1 2.071387009253011e+00 2.071387009251962e+00 1.04938e-12 3.31957e-12 2 3.554992073207856e+00 3.554992073207234e+00 6.21725e-13 1.10640e-11 3 -1.232022731739529e+00 -1.232022731738126e+00 1.40288e-12 1.93732e-11 ----------------------------------------------------------------------------------------------------- 9 Na 1 -7.408799696090833e-01 -7.408799696096745e-01 5.91194e-13 1.18173e-11 2 -2.963430771242007e+00 -2.963430771237695e+00 4.31166e-12 3.29634e-11 3 -1.228840002370534e+00 -1.228840002373310e+00 2.77600e-12 6.87206e-12 ----------------------------------------------------------------------------------------------------- 10 Na 1 -7.058316785533199e+00 -7.058316785518637e+00 1.45617e-11 3.06981e-11 2 3.080589560747911e+00 3.080589560746053e+00 1.85763e-12 3.27383e-12 3 -1.276264812505153e+01 -1.276264812504397e+01 7.56728e-12 8.75566e-12 ----------------------------------------------------------------------------------------------------- 11 Na 1 -3.414862770376366e-01 -3.414862770352962e-01 2.34046e-12 9.21879e-12 2 -8.889564568625850e+00 -8.889564568629959e+00 4.10871e-12 6.41087e-12 3 1.714648444070769e+00 1.714648444070868e+00 9.85878e-14 1.00688e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 2.601402453902664e-02 2.601402453949056e-02 4.63928e-13 1.13835e-11 2 2.858946518486007e+00 2.858946518485427e+00 5.80425e-13 9.94493e-12 3 1.463868025098936e+00 1.463868025097404e+00 1.53211e-12 1.65956e-12 ----------------------------------------------------------------------------------------------------- 13 Na 1 -6.239764461873252e+00 -6.239764461870598e+00 2.65388e-12 8.34088e-12 2 -5.572026192582259e+00 -5.572026192583588e+00 1.32960e-12 4.09761e-11 3 1.470811108604681e+00 1.470811108604593e+00 8.81517e-14 2.53864e-12 ----------------------------------------------------------------------------------------------------- 14 Na 1 4.321297820130001e+00 4.321297820130242e+00 2.41585e-13 1.71436e-11 2 6.756581244251316e+00 6.756581244251963e+00 6.47482e-13 7.78400e-12 3 -1.421222621344874e+00 -1.421222621347352e+00 2.47780e-12 8.07665e-12 ----------------------------------------------------------------------------------------------------- 15 Na 1 -3.811028637763976e-01 -3.811028637774869e-01 1.08935e-12 1.23368e-12 2 -6.875115556025371e+00 -6.875115556019745e+00 5.62572e-12 5.56852e-11 3 -3.147421105632951e+00 -3.147421105631172e+00 1.77947e-12 1.11782e-11 ----------------------------------------------------------------------------------------------------- 16 Na 1 1.265874919047523e+01 1.265874919047291e+01 2.31992e-12 4.24780e-11 2 3.245096473473480e+00 3.245096473479535e+00 6.05471e-12 1.22586e-11 3 1.033376247216412e+01 1.033376247216464e+01 5.22249e-13 1.40687e-11 ----------------------------------------------------------------------------------------------------- 17 Na 1 -3.268012569954145e-01 -3.268012569923679e-01 3.04662e-12 4.26498e-12 2 -1.425050633594193e+01 -1.425050633593408e+01 7.84972e-12 6.57252e-12 3 1.563228298214602e+01 1.563228298215272e+01 6.69509e-12 6.04423e-11 ----------------------------------------------------------------------------------------------------- 18 Na 1 7.334613308606577e+00 7.334613308598028e+00 8.54872e-12 1.77351e-11 2 -3.545918369645201e+00 -3.545918369645621e+00 4.20108e-13 2.06613e-11 3 -8.172483427058243e+00 -8.172483427055807e+00 2.43539e-12 2.46310e-11 ----------------------------------------------------------------------------------------------------- 19 Na 1 -9.292897528067572e+00 -9.292897528064094e+00 3.47811e-12 1.60103e-11 2 -3.710082463807074e+00 -3.710082463803110e+00 3.96394e-12 1.35869e-11 3 5.888244279496367e+00 5.888244279495223e+00 1.14397e-12 1.65139e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -6.172428696782808e+00 -6.172428696787272e+00 4.46398e-12 1.42748e-11 2 -5.199087784723239e-01 -5.199087784711931e-01 1.13076e-12 1.54132e-12 3 5.108374122551508e+00 5.108374122551749e+00 2.40696e-13 2.81650e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 -6.325378205584811e-02 -6.325378205524212e-02 6.05987e-13 2.38735e-11 2 -9.776280217487376e+00 -9.776280217483585e+00 3.79075e-12 1.10774e-11 3 -1.860481441592481e+01 -1.860481441592731e+01 2.50466e-12 4.15668e-12 ----------------------------------------------------------------------------------------------------- 22 Na 1 1.992308516911021e+00 1.992308516909871e+00 1.14975e-12 4.97158e-12 2 6.383279268406254e-01 6.383279268350223e-01 5.60318e-12 7.94043e-12 3 -3.521447935023415e+00 -3.521447935021764e+00 1.65112e-12 2.20299e-11 ----------------------------------------------------------------------------------------------------- 23 Na 1 4.311209489498440e+00 4.311209489491890e+00 6.54943e-12 1.92273e-11 2 -2.564536248374009e+00 -2.564536248371242e+00 2.76712e-12 5.23226e-12 3 3.876770824421607e+00 3.876770824419828e+00 1.77991e-12 2.03237e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 3.627751282389829e+00 3.627751282389544e+00 2.85105e-13 9.86500e-12 2 1.424189911876768e+01 1.424189911877426e+01 6.57430e-12 5.27791e-11 3 1.112746745250026e+01 1.112746745248786e+01 1.23972e-11 3.35216e-11 ----------------------------------------------------------------------------------------------------- 25 Na 1 -4.674314593799167e+00 -4.674314593798881e+00 2.85993e-13 1.58913e-11 2 5.148266440241823e-01 5.148266440217553e-01 2.42706e-12 1.18062e-11 3 1.582948001297437e+00 1.582948001294416e+00 3.02092e-12 2.01812e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 -3.514822020299394e+00 -3.514822020293762e+00 5.63150e-12 3.42699e-11 2 4.448462965064319e+00 4.448462965069096e+00 4.77662e-12 2.32614e-12 3 -1.734806560592015e+01 -1.734806560593856e+01 1.84066e-11 1.03128e-10 ----------------------------------------------------------------------------------------------------- 27 Na 1 6.536471449378745e+00 6.536471449392383e+00 1.36371e-11 3.32898e-11 2 -1.409732686408830e+01 -1.409732686410210e+01 1.37987e-11 4.11067e-11 3 5.535159882134395e+00 5.535159882131721e+00 2.67431e-12 3.12479e-11 ----------------------------------------------------------------------------------------------------- 28 Na 1 -1.398275246442988e+01 -1.398275246442734e+01 2.53486e-12 1.23004e-10 * 2 9.401665962986092e+00 9.401665962986705e+00 6.12843e-13 6.94662e-11 3 5.423302692254159e+00 5.423302692249750e+00 4.40981e-12 5.62705e-11 ----------------------------------------------------------------------------------------------------- 29 Na 1 -8.552181676892911e+00 -8.552181676895637e+00 2.72671e-12 1.61737e-11 2 -9.348128625389615e+00 -9.348128625395610e+00 5.99520e-12 1.75220e-11 3 -1.737849514107727e+01 -1.737849514108379e+01 6.52278e-12 1.92770e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 8.288846135495584e-02 8.288846135503157e-02 7.57311e-14 9.95271e-12 2 4.903646026275475e+00 4.903646026267093e+00 8.38263e-12 2.03748e-12 3 3.011822874678978e+00 3.011822874679562e+00 5.83977e-13 8.64064e-12 ----------------------------------------------------------------------------------------------------- 31 Na 1 6.387141607813337e+00 6.387141607810235e+00 3.10241e-12 3.50324e-11 2 -1.009828960030690e+00 -1.009828960022441e+00 8.24807e-12 1.55091e-11 3 7.021245221126042e+00 7.021245221121702e+00 4.34053e-12 4.26938e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 1.098911973938184e+01 1.098911973938097e+01 8.70415e-13 3.00187e-11 2 1.278955663196638e+01 1.278955663195799e+01 8.38263e-12 2.12150e-11 3 1.751991997877816e+01 1.751991997877736e+01 7.95808e-13 4.85620e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 1.78337e-11 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 = 4.510862350463867 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 -2.288102850592161e+01 -2.288102850593845e+01 1.68470e-11 1.66299e-10 2 -4.839768893673651e+01 -4.839768893672061e+01 1.59019e-11 3.99325e-11 3 -5.331874144265142e+01 -5.331874144263280e+01 1.86162e-11 2.17824e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 3.682413782765151e+01 3.682413782762814e+01 2.33698e-11 9.06510e-11 2 -2.344896794289875e+01 -2.344896794288278e+01 1.59730e-11 1.17005e-10 3 -1.284496017272890e+01 -1.284496017273070e+01 1.80478e-12 7.05267e-11 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -1.881605579864329e+01 -1.881605579865176e+01 8.46967e-12 1.20338e-10 2 -3.094320036711226e+00 -3.094320036714792e+00 3.56604e-12 2.17923e-11 3 7.094432364872321e+01 7.094432364874858e+01 2.53664e-11 4.33474e-10 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -2.077230263282000e+00 -2.077230263277308e+00 4.69180e-12 5.28093e-11 2 1.131165200539245e+00 1.131165200552638e+00 1.33926e-11 3.81450e-11 3 7.960889406050258e+01 7.960889406055091e+01 4.83311e-11 3.19147e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 2.834033435264028e+01 2.834033435260555e+01 3.47278e-11 6.83187e-11 2 -2.222629883562253e+01 -2.222629883562400e+01 1.47438e-12 9.52625e-11 3 -4.406499646225931e+01 -4.406499646226331e+01 4.00036e-12 3.13918e-11 ----------------------------------------------------------------------------------------------------- 6 Nb 1 4.349543384238914e+01 4.349543384239489e+01 5.74829e-12 3.20128e-10 2 2.037875847102343e+01 2.037875847101252e+01 1.09175e-11 9.85523e-12 3 -3.157465539559802e+01 -3.157465539559764e+01 3.83693e-13 7.67102e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -9.935184472698332e+00 -9.935184472696688e+00 1.64313e-12 5.30029e-11 2 5.366295581765709e+00 5.366295581771047e+00 5.33795e-12 2.42153e-11 3 7.470941658487104e+00 7.470941658489114e+00 2.00995e-12 2.14690e-11 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -2.682573799021811e+01 -2.682573799019913e+01 1.89786e-11 3.03153e-11 2 -1.508739931822527e+01 -1.508739931822316e+01 2.11031e-12 5.06226e-11 3 6.562457354872153e+01 6.562457354869275e+01 2.87770e-11 7.58575e-11 ----------------------------------------------------------------------------------------------------- 9 Nb 1 -3.565250600094672e+01 -3.565250600092948e+01 1.72307e-11 2.93454e-12 2 7.493691790114669e+01 7.493691790116894e+01 2.22542e-11 9.37135e-10 * 3 -3.565225831851607e+01 -3.565225831854266e+01 2.65956e-11 8.91376e-11 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.604896981012388e+01 -1.604896981012166e+01 2.22045e-12 1.17868e-10 2 1.930685536437596e+01 1.930685536440620e+01 3.02407e-11 2.39524e-11 3 -2.362733368923060e+01 -2.362733368924149e+01 1.08855e-11 4.02558e-11 ----------------------------------------------------------------------------------------------------- 11 Nb 1 2.129215169867343e+01 2.129215169867756e+01 4.13536e-12 1.60167e-10 2 -1.240621254571148e+01 -1.240621254570483e+01 6.64180e-12 1.19142e-10 3 -1.265473393750208e+01 -1.265473393749657e+01 5.51381e-12 1.96358e-11 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -2.536794425039511e+01 -2.536794425040181e+01 6.70042e-12 3.80069e-11 2 2.098101592911127e+01 2.098101592910620e+01 5.06972e-12 1.66811e-10 3 -1.558698938404063e+01 -1.558698938405314e+01 1.25091e-11 2.35918e-11 ----------------------------------------------------------------------------------------------------- 13 Nb 1 2.486371655214921e+01 2.486371655212315e+01 2.60592e-11 9.08322e-11 2 -4.256503116601002e+01 -4.256503116598487e+01 2.51532e-11 2.28205e-10 3 -6.844416039137205e+01 -6.844416039130483e+01 6.72173e-11 3.90614e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 2.893646494889885e+01 2.893646494891383e+01 1.49782e-11 8.66649e-11 2 4.767743515104525e+00 4.767743515111476e+00 6.95088e-12 1.46725e-10 3 -2.850745335940993e+01 -2.850745335942169e+01 1.17559e-11 9.14149e-11 ----------------------------------------------------------------------------------------------------- 15 Nb 1 7.739439712570214e+01 7.739439712564109e+01 6.10498e-11 1.34250e-10 2 -3.426569843162894e+01 -3.426569843163701e+01 8.06466e-12 1.31303e-08 * 3 -7.441700217758276e+01 -7.441700217753424e+01 4.85159e-11 7.06848e-11 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.934596971512175e+01 -3.934596971503268e+01 8.90665e-11 7.33422e-10 2 8.170242105751825e+01 8.170242105756425e+01 4.60005e-11 1.45934e-09 * 3 5.517808975601221e+01 5.517808975598555e+01 2.66525e-11 4.16549e-10 ----------------------------------------------------------------------------------------------------- 17 Nb 1 -1.430634867869272e+01 -1.430634867872420e+01 3.14788e-11 5.19567e-11 2 -2.890972159730711e+01 -2.890972159728413e+01 2.29825e-11 7.99290e-11 3 -4.442976392849918e+01 -4.442976392853670e+01 3.75238e-11 1.13612e-09 * ----------------------------------------------------------------------------------------------------- 18 Nb 1 5.538761334403997e+01 5.538761334405950e+01 1.95257e-11 1.40204e-10 2 -8.407719357865336e+01 -8.407719357856799e+01 8.53788e-11 2.75705e-10 3 -1.004979000452152e+02 -1.004979000451135e+02 1.01764e-10 3.83906e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 1.542896739917624e+01 1.542896739916591e+01 1.03260e-11 6.36344e-11 2 -1.176184490975425e+01 -1.176184490977642e+01 2.21636e-11 3.51825e-11 3 2.301076005844756e+01 2.301076005844144e+01 6.11777e-12 1.01359e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 -3.307410304781770e+01 -3.307410304782750e+01 9.79838e-12 1.77494e-11 2 3.043148684119348e+01 3.043148684121611e+01 2.26308e-11 4.33143e-10 3 4.645805730677289e+01 4.645805730674161e+01 3.12852e-11 4.80611e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -3.314239045025946e+01 -3.314239045026193e+01 2.46558e-12 1.57655e-10 2 6.723208702426708e+00 6.723208702435505e+00 8.79652e-12 5.58558e-11 3 -5.383702188684510e+01 -5.383702188684743e+01 2.33058e-12 5.05985e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -4.001813682210055e-01 -4.001813682278567e-01 6.85119e-12 1.51134e-10 2 -2.920641195817365e+01 -2.920641195816730e+01 6.35225e-12 1.46279e-10 3 4.654609217890899e+00 4.654609217908617e+00 1.77183e-11 1.79510e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 3.474476466621952e+01 3.474476466622700e+01 7.47491e-12 9.11839e-11 2 -4.860923734083183e-02 -4.860923737019855e-02 2.93667e-11 7.38722e-11 3 3.352966735656144e+01 3.352966735658865e+01 2.72138e-11 4.92193e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 1.838521630203902e+01 1.838521630202879e+01 1.02247e-11 3.09811e-10 2 4.351801782126726e+00 4.351801782125316e+00 1.41043e-12 6.03979e-11 3 2.308736212727621e+00 2.308736212735182e+00 7.56106e-12 6.35203e-11 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -7.823633203564502e+01 -7.823633203560746e+01 3.75593e-11 1.46088e-10 2 -1.217466983288906e+00 -1.217466983289942e+00 1.03539e-12 1.85419e-10 3 4.313551024370209e+01 4.313551024369535e+01 6.73595e-12 9.13118e-11 ----------------------------------------------------------------------------------------------------- 26 Nb 1 1.070006481738755e+02 1.070006481737754e+02 1.00130e-10 7.35227e-10 2 4.500854872810442e+01 4.500854872810873e+01 4.30589e-12 1.28894e-09 * 3 -9.640251733343783e+01 -9.640251733338432e+01 5.35039e-11 3.73277e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 1.425755981083212e+01 1.425755981080229e+01 2.98286e-11 2.12534e-10 2 2.283070423186428e+01 2.283070423187264e+01 8.36309e-12 1.12450e-10 3 8.759301500124535e+01 8.759301500131298e+01 6.76295e-11 2.79613e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 -9.520792871005941e+01 -9.520792870999868e+01 6.07230e-11 1.27187e-10 2 1.665780224218535e+01 1.665780224218045e+01 4.89564e-12 7.84276e-10 * 3 7.847461559506027e+01 7.847461559511085e+01 5.05764e-11 1.86645e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -8.478630803527835e+01 -8.478630803528780e+01 9.45022e-12 2.24063e-10 2 -4.337581533930712e+01 -4.337581533930413e+01 2.99849e-12 5.34506e-10 3 7.014097713820220e+01 7.014097713817269e+01 2.95159e-11 1.20906e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 4.094136772085125e+01 4.094136772084213e+01 9.12337e-12 3.18607e-11 2 7.823267713411474e+01 7.823267713407682e+01 3.79146e-11 1.33397e-10 3 -1.073613414541570e+01 -1.073613414541565e+01 5.15143e-14 1.79979e-10 ----------------------------------------------------------------------------------------------------- 31 Nb 1 4.870340252539497e+00 4.870340252544497e+00 4.99956e-12 1.72191e-11 2 -3.703543882525419e+01 -3.703543882526011e+01 5.91882e-12 6.07749e-10 3 3.585875838775908e+01 3.585875838776725e+01 8.17124e-12 3.24476e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -1.605889488435329e+01 -1.605889488435153e+01 1.75504e-12 1.80194e-11 2 4.316716960023417e+00 4.316716960003410e+00 2.00071e-11 1.52848e-10 3 2.605092879488757e+00 2.605092879483262e+00 5.49560e-12 3.71281e-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 = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 6.04138e-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 = Nd | a0 = 5.528548240661621 | (Configuration in file "config-Nd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nd 1 -1.499420226903915e+00 -1.499420226904238e+00 3.22631e-13 6.85030e-12 2 -3.049232767547955e+00 -3.049232767548498e+00 5.43565e-13 8.73390e-12 3 -4.183203190853118e+00 -4.183203190852552e+00 5.65770e-13 1.92619e-11 ----------------------------------------------------------------------------------------------------- 2 Nd 1 1.096427107954282e+01 1.096427107953933e+01 3.48876e-12 1.14397e-11 2 -7.471210369015183e+00 -7.471210369007557e+00 7.62590e-12 1.04654e-11 3 -1.008247282433939e+01 -1.008247282433911e+01 2.71783e-13 4.43556e-12 ----------------------------------------------------------------------------------------------------- 3 Nd 1 6.919291431364096e+00 6.919291431365321e+00 1.22480e-12 2.33253e-11 2 -3.225605794115741e+00 -3.225605794117452e+00 1.71108e-12 9.37472e-12 3 1.182118623921447e+00 1.182118623921033e+00 4.14335e-13 7.95386e-12 ----------------------------------------------------------------------------------------------------- 4 Nd 1 -1.086670113809616e+01 -1.086670113809362e+01 2.54374e-12 2.15845e-11 2 1.036464129515757e+00 1.036464129518040e+00 2.28284e-12 1.44773e-12 3 1.345642185030099e+01 1.345642185029115e+01 9.84635e-12 2.97380e-11 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -5.534860174731195e+00 -5.534860174728693e+00 2.50200e-12 3.01581e-11 2 -2.845848470916926e+00 -2.845848470917115e+00 1.89626e-13 1.53197e-11 3 -1.012131368185963e+00 -1.012131368185957e+00 6.21725e-15 4.50218e-11 ----------------------------------------------------------------------------------------------------- 6 Nd 1 4.709190335630490e+00 4.709190335630269e+00 2.21156e-13 4.54126e-12 2 9.977637080491325e+00 9.977637080492949e+00 1.62359e-12 1.87601e-11 3 -8.113220278604659e+00 -8.113220278607708e+00 3.04823e-12 1.20011e-11 ----------------------------------------------------------------------------------------------------- 7 Nd 1 6.085862648478442e+00 6.085862648475689e+00 2.75335e-12 2.03366e-11 2 -6.654228452224661e+00 -6.654228452223427e+00 1.23368e-12 5.42189e-11 3 4.114345645959168e+00 4.114345645957413e+00 1.75504e-12 5.73808e-11 ----------------------------------------------------------------------------------------------------- 8 Nd 1 -4.232783771357449e+00 -4.232783771358011e+00 5.62217e-13 4.24025e-11 2 -6.033092444496223e+00 -6.033092444496162e+00 6.12843e-14 6.03251e-12 3 8.656522290140977e+00 8.656522290139796e+00 1.18128e-12 6.87930e-11 ----------------------------------------------------------------------------------------------------- 9 Nd 1 -9.601752254371666e+00 -9.601752254367875e+00 3.79075e-12 1.16440e-11 2 9.263003260396928e+00 9.263003260399305e+00 2.37677e-12 1.89605e-10 * 3 -8.555056792668687e+00 -8.555056792672467e+00 3.78009e-12 2.73790e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 -2.475099332259008e+00 -2.475099332257749e+00 1.25810e-12 1.30655e-11 2 4.945070104328096e+00 4.945070104324373e+00 3.72236e-12 4.69038e-11 3 -2.372991710151913e+00 -2.372991710143896e+00 8.01670e-12 8.93063e-12 ----------------------------------------------------------------------------------------------------- 11 Nd 1 2.225572406413864e+00 2.225572406414529e+00 6.64357e-13 2.55596e-11 2 -2.199556111857370e+00 -2.199556111857010e+00 3.60600e-13 1.63696e-11 3 1.138699923655435e+01 1.138699923655158e+01 2.77289e-12 6.85123e-11 ----------------------------------------------------------------------------------------------------- 12 Nd 1 -5.357848549930833e+00 -5.357848549932542e+00 1.70886e-12 5.53326e-11 2 4.469420098498147e+00 4.469420098492987e+00 5.15943e-12 8.41105e-12 3 -6.154414978025808e+00 -6.154414978026032e+00 2.23821e-13 4.05276e-12 ----------------------------------------------------------------------------------------------------- 13 Nd 1 6.578856337906170e+00 6.578856337904603e+00 1.56675e-12 4.44977e-12 2 1.160819302309442e+00 1.160819302311320e+00 1.87783e-12 1.66658e-11 3 -1.246810661490855e+01 -1.246810661490733e+01 1.22213e-12 7.64455e-11 ----------------------------------------------------------------------------------------------------- 14 Nd 1 6.615409961247530e-01 6.615409961241112e-01 6.41820e-13 9.03877e-12 2 1.377256521406003e+00 1.377256521403091e+00 2.91211e-12 8.44369e-12 3 -2.443786202587344e+00 -2.443786202587030e+00 3.13971e-13 7.86219e-10 * ----------------------------------------------------------------------------------------------------- 15 Nd 1 8.915040040472778e+00 8.915040040465463e+00 7.31504e-12 7.40386e-12 2 -6.115149117509702e+00 -6.115149117503056e+00 6.64624e-12 1.31211e-11 3 1.639728778140038e+00 1.639728778138165e+00 1.87339e-12 2.07989e-12 ----------------------------------------------------------------------------------------------------- 16 Nd 1 -5.126341280140268e+00 -5.126341280136567e+00 3.70104e-12 1.46603e-11 2 8.150263340975327e+00 8.150263340977219e+00 1.89182e-12 2.57767e-11 3 4.120574996637854e+00 4.120574996642731e+00 4.87699e-12 6.30429e-12 ----------------------------------------------------------------------------------------------------- 17 Nd 1 -1.289347078474332e+00 -1.289347078473975e+00 3.57048e-13 1.26525e-11 2 -3.563003235553862e-01 -3.563003235554025e-01 1.63203e-14 3.35032e-12 3 8.139676654268582e-01 8.139676654285124e-01 1.65423e-12 3.46212e-12 ----------------------------------------------------------------------------------------------------- 18 Nd 1 8.011993689880105e+00 8.011993689883102e+00 2.99671e-12 1.52571e-11 2 -5.287935434295142e+00 -5.287935434296815e+00 1.67333e-12 4.06747e-10 * 3 -3.473267462827058e-01 -3.473267462826019e-01 1.03861e-13 9.45116e-11 ----------------------------------------------------------------------------------------------------- 19 Nd 1 3.585680549476169e+00 3.585680549478065e+00 1.89582e-12 5.87264e-12 2 -2.687399393751315e+00 -2.687399393753685e+00 2.37010e-12 2.15614e-11 3 -4.624488138067155e-01 -4.624488138055725e-01 1.14303e-12 2.18469e-11 ----------------------------------------------------------------------------------------------------- 20 Nd 1 -2.907814313664322e+00 -2.907814313665265e+00 9.43245e-13 3.05977e-11 2 3.392644825213427e+00 3.392644825213782e+00 3.54827e-13 1.97709e-12 3 1.771524668672587e-01 1.771524668700846e-01 2.82593e-12 1.39170e-11 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -9.843944111194212e+00 -9.843944111193100e+00 1.11200e-12 5.95932e-11 2 -4.510745443549346e+00 -4.510745443564150e+00 1.48042e-11 1.67946e-11 3 4.318378187343424e+00 4.318378187348278e+00 4.85390e-12 2.29736e-11 ----------------------------------------------------------------------------------------------------- 22 Nd 1 1.068364300900178e+01 1.068364300900251e+01 7.24754e-13 8.87610e-11 2 8.165511464554800e+00 8.165511464560540e+00 5.73941e-12 1.72095e-10 * 3 -9.458208785115422e+00 -9.458208785111566e+00 3.85647e-12 1.78897e-11 ----------------------------------------------------------------------------------------------------- 23 Nd 1 9.866091245935883e-03 9.866091245437435e-03 4.98449e-13 3.71049e-11 2 -3.747047068591649e+00 -3.747047068598413e+00 6.76392e-12 1.58340e-11 3 3.428944566144733e+00 3.428944566144360e+00 3.73035e-13 1.96358e-11 ----------------------------------------------------------------------------------------------------- 24 Nd 1 -6.900205276864172e+00 -6.900205276862438e+00 1.73372e-12 3.30198e-11 2 -3.571944880223882e+00 -3.571944880226077e+00 2.19469e-12 1.77844e-11 3 9.098075231030842e+00 9.098075231021651e+00 9.19087e-12 1.42766e-10 * ----------------------------------------------------------------------------------------------------- 25 Nd 1 -5.147553417664088e+00 -5.147553417665547e+00 1.45928e-12 1.70974e-12 2 9.454546827352429e-01 9.454546827361517e-01 9.08829e-13 2.10498e-11 3 3.744387149183086e+00 3.744387149182787e+00 2.98428e-13 1.56914e-11 ----------------------------------------------------------------------------------------------------- 26 Nd 1 4.982678606006067e+00 4.982678606008249e+00 2.18137e-12 4.22524e-11 2 2.889621267255544e-01 2.889621267256633e-01 1.08857e-13 5.23465e-12 3 5.354141775626625e+00 5.354141775624396e+00 2.22933e-12 5.92504e-12 ----------------------------------------------------------------------------------------------------- 27 Nd 1 -2.000870980526810e+00 -2.000870980526691e+00 1.19016e-13 2.22311e-12 2 -1.555048643112498e+00 -1.555048643114919e+00 2.42095e-12 1.73583e-11 3 -5.223342304006839e-01 -5.223342304025081e-01 1.82421e-12 3.95284e-12 ----------------------------------------------------------------------------------------------------- 28 Nd 1 4.060196832740631e-01 4.060196832730822e-01 9.80882e-13 6.16274e-12 2 -4.118647997368434e-01 -4.118647997379761e-01 1.13271e-12 1.71174e-12 3 -8.246569648643745e-01 -8.246569648654248e-01 1.05038e-12 3.77931e-12 ----------------------------------------------------------------------------------------------------- 29 Nd 1 -6.496884283756801e+00 -6.496884283768044e+00 1.12435e-11 2.86677e-11 2 1.878052724941788e+00 1.878052724942693e+00 9.05054e-13 2.79576e-12 3 -5.777845576535960e+00 -5.777845576533466e+00 2.49401e-12 2.80638e-11 ----------------------------------------------------------------------------------------------------- 30 Nd 1 1.334754195074718e+00 1.334754195074675e+00 4.30767e-14 5.02309e-12 2 9.172968232522651e+00 9.172968232520361e+00 2.28972e-12 2.68994e-11 3 -7.638757396929192e+00 -7.638757396929535e+00 3.43725e-13 5.41096e-11 ----------------------------------------------------------------------------------------------------- 31 Nd 1 1.829943690485012e+00 1.829943690486906e+00 1.89337e-12 1.48150e-11 2 -7.059081105428852e+00 -7.059081105420062e+00 8.79030e-12 4.84777e-11 3 9.023810169573739e+00 9.023810169570941e+00 2.79776e-12 4.34426e-11 ----------------------------------------------------------------------------------------------------- 32 Nd 1 1.377221399557970e+00 1.377221399555762e+00 2.20801e-12 1.35219e-11 2 2.557762725314181e+00 2.557762725312081e+00 2.09965e-12 2.46931e-11 3 -9.860615859092536e-02 -9.860615859023703e-02 6.88338e-13 1.25864e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 5.05214e-11 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 = Ne | a0 = 1.5952997207641602 | (Configuration in file "config-Ne.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ne 1 9.505951308659765e-03 9.505951307861651e-03 7.98113e-13 3.52855e-12 2 1.434142189474996e-02 1.434142189549003e-02 7.40071e-13 2.65528e-12 3 8.122129781664045e-03 8.122129781615053e-03 4.89921e-14 8.30160e-12 ----------------------------------------------------------------------------------------------------- 2 Ne 1 -1.078714433398974e+00 -1.078714433396207e+00 2.76734e-12 6.22018e-11 2 -2.052787129744565e+00 -2.052787129743569e+00 9.96536e-13 1.01483e-11 3 -2.045690329568582e-01 -2.045690329570745e-01 2.16271e-13 1.93298e-12 ----------------------------------------------------------------------------------------------------- 3 Ne 1 -8.172121256267376e-01 -8.172121256271050e-01 3.67373e-13 4.49299e-11 2 -6.231280970978258e-01 -6.231280970972648e-01 5.60996e-13 4.16356e-12 3 -3.874230145237112e-01 -3.874230145240639e-01 3.52718e-13 2.00022e-11 ----------------------------------------------------------------------------------------------------- 4 Ne 1 -1.021404402999589e+00 -1.021404402999448e+00 1.40998e-13 1.01743e-11 2 -6.528078215377279e-01 -6.528078215372541e-01 4.73732e-13 7.74447e-12 3 -1.702067896955889e+00 -1.702067896955229e+00 6.59472e-13 1.77196e-11 ----------------------------------------------------------------------------------------------------- 5 Ne 1 -1.051537102306990e-01 -1.051537102306913e-01 7.70217e-15 4.57469e-12 2 -1.181794653251323e-01 -1.181794653250030e-01 1.29327e-13 1.15974e-11 3 -2.589786468092498e-02 -2.589786467947383e-02 1.45115e-12 1.13073e-11 ----------------------------------------------------------------------------------------------------- 6 Ne 1 4.631111689071881e+00 4.631111689066415e+00 5.46585e-12 1.37703e-11 2 2.251049921882741e+00 2.251049921885942e+00 3.20144e-12 5.25313e-12 3 -2.165069148627883e+01 -2.165069148626192e+01 1.69038e-11 7.40528e-11 ----------------------------------------------------------------------------------------------------- 7 Ne 1 3.313667272422758e+00 3.313667272424886e+00 2.12763e-12 3.79652e-12 2 -4.321086852120489e+00 -4.321086852121320e+00 8.31335e-13 1.49853e-11 3 1.651142362838833e+00 1.651142362839142e+00 3.09530e-13 5.40534e-11 ----------------------------------------------------------------------------------------------------- 8 Ne 1 -7.539527667931639e-01 -7.539527667903436e-01 2.82030e-12 9.18754e-12 2 5.850862040541177e+00 5.850862040543017e+00 1.84031e-12 3.99538e-11 3 1.441291773389435e+01 1.441291773389454e+01 1.84741e-13 2.40576e-10 ----------------------------------------------------------------------------------------------------- 9 Ne 1 -5.144972091824172e-02 -5.144972091872671e-02 4.84994e-13 3.95362e-12 2 -6.749666643040343e-02 -6.749666643099841e-02 5.94982e-13 5.45661e-12 3 -4.488935958285345e-02 -4.488935958311478e-02 2.61326e-13 2.28457e-12 ----------------------------------------------------------------------------------------------------- 10 Ne 1 1.718271099659987e-01 1.718271099663733e-01 3.74645e-13 3.32881e-12 2 1.810265405146060e-02 1.810265405134835e-02 1.12247e-13 8.99012e-12 3 -4.457129488495039e-02 -4.457129488416496e-02 7.85427e-13 1.07812e-12 ----------------------------------------------------------------------------------------------------- 11 Ne 1 -1.546092244583248e-01 -1.546092244583506e-01 2.57849e-14 5.81257e-12 2 5.573094925550169e-01 5.573094925555601e-01 5.43121e-13 5.13090e-12 3 6.076684283417764e-01 6.076684283425237e-01 7.47291e-13 2.21660e-11 ----------------------------------------------------------------------------------------------------- 12 Ne 1 -9.457148479919762e-02 -9.457148480150331e-02 2.30568e-12 1.95752e-11 2 7.986876241414080e-03 7.986876241351476e-03 6.26044e-14 3.68555e-12 3 1.044737576937886e-01 1.044737576932982e-01 4.90413e-13 1.01651e-11 ----------------------------------------------------------------------------------------------------- 13 Ne 1 9.038025067399652e-01 9.038025067384278e-01 1.53744e-12 1.25040e-11 2 1.442970804708040e+00 1.442970804705151e+00 2.88836e-12 1.24101e-11 3 -4.764714763686513e-01 -4.764714763674053e-01 1.24606e-12 1.05904e-12 ----------------------------------------------------------------------------------------------------- 14 Ne 1 1.322556163632283e+00 1.322556163632451e+00 1.67422e-13 7.88125e-12 2 1.848948037262785e+00 1.848948037264752e+00 1.96665e-12 3.55316e-12 3 -4.520388470964476e+00 -4.520388470962522e+00 1.95399e-12 1.29594e-11 ----------------------------------------------------------------------------------------------------- 15 Ne 1 1.211242917558968e+02 1.211242917558852e+02 1.15392e-11 1.23937e-09 * 2 -1.234699325253373e+02 -1.234699325252673e+02 6.99458e-11 1.30962e-09 * 3 -1.024996569659446e+02 -1.024996569660584e+02 1.13815e-10 1.02460e-10 ----------------------------------------------------------------------------------------------------- 16 Ne 1 -1.215392741445388e+02 -1.215392741445258e+02 1.29603e-11 3.46944e-10 * 2 1.249645526115999e+02 1.249645526116055e+02 5.61329e-12 4.24905e-10 * 3 9.943560643162432e+01 9.943560643152465e+01 9.96749e-11 1.41796e-10 ----------------------------------------------------------------------------------------------------- 17 Ne 1 -1.388306463325225e-01 -1.388306463314454e-01 1.07708e-12 1.04649e-11 2 -2.673059914332230e-01 -2.673059914368446e-01 3.62155e-12 2.33298e-11 3 2.086220151984091e-01 2.086220151974723e-01 9.36862e-13 8.23214e-12 ----------------------------------------------------------------------------------------------------- 18 Ne 1 1.654559762788794e+02 1.654559762788407e+02 3.86819e-11 6.23913e-10 * 2 -3.597933130103667e+01 -3.597933130102994e+01 6.72173e-12 4.59202e-10 * 3 -1.430360660107721e+02 -1.430360660107380e+02 3.41345e-11 1.14099e-09 * ----------------------------------------------------------------------------------------------------- 19 Ne 1 -1.874221839223058e-03 -1.874221837782863e-03 1.44020e-12 1.39552e-12 2 2.442896608327483e-02 2.442896608209563e-02 1.17921e-12 1.52939e-11 3 -2.183615483072262e-02 -2.183615483019054e-02 5.32078e-13 1.47076e-12 ----------------------------------------------------------------------------------------------------- 20 Ne 1 -1.606252388830971e+02 -1.606252388831534e+02 5.63034e-11 6.57650e-10 * 2 2.569475947562527e+01 2.569475947561872e+01 6.55476e-12 2.76131e-10 3 1.498438086528623e+02 1.498438086528720e+02 9.72022e-12 1.50064e-09 * ----------------------------------------------------------------------------------------------------- 21 Ne 1 -5.954555871047085e+00 -5.954555871047138e+00 5.32907e-14 9.05231e-12 2 -3.192186150354186e+00 -3.192186150355045e+00 8.59313e-13 8.19194e-11 3 5.990704019526151e+00 5.990704019526254e+00 1.03029e-13 1.47162e-11 ----------------------------------------------------------------------------------------------------- 22 Ne 1 1.759799461692220e+00 1.759799461691580e+00 6.39711e-13 9.71578e-12 2 -1.989140113052717e+00 -1.989140113052234e+00 4.82947e-13 1.61757e-11 3 -1.811927950748707e+00 -1.811927950750521e+00 1.81433e-12 2.10465e-11 ----------------------------------------------------------------------------------------------------- 23 Ne 1 -1.898194322961837e-02 -1.898194322820309e-02 1.41527e-12 3.77015e-12 2 2.448024550495573e-02 2.448024550500382e-02 4.80935e-14 2.55888e-11 3 -1.190847952828967e-02 -1.190847952855765e-02 2.67978e-13 2.96717e-12 ----------------------------------------------------------------------------------------------------- 24 Ne 1 -3.552706535113358e+01 -3.552706535112473e+01 8.84626e-12 1.52056e-10 2 -4.653756944034805e+01 -4.653756944030773e+01 4.03162e-11 1.64547e-10 3 1.173309643209757e+01 1.173309643209896e+01 1.38556e-12 4.08615e-11 ----------------------------------------------------------------------------------------------------- 25 Ne 1 -3.831883120541427e+00 -3.831883120541602e+00 1.74527e-13 1.00671e-11 2 1.132644921951010e+01 1.132644921950461e+01 5.49250e-12 2.86580e-11 3 -5.193817144139546e+00 -5.193817144140966e+00 1.42020e-12 6.23857e-12 ----------------------------------------------------------------------------------------------------- 26 Ne 1 -5.465899149702961e-01 -5.465899149701122e-01 1.83853e-13 3.76423e-11 2 2.277736889653292e-01 2.277736889656385e-01 3.09336e-13 7.38787e-12 3 -1.330594838331774e-02 -1.330594838254335e-02 7.74386e-13 1.20000e-11 ----------------------------------------------------------------------------------------------------- 27 Ne 1 -1.164407417868071e-02 -1.164407417969702e-02 1.01630e-12 1.56258e-11 2 -1.638220955036584e-01 -1.638220955035614e-01 9.69780e-14 3.33876e-11 3 6.915000793647538e-02 6.915000793896803e-02 2.49264e-12 1.54905e-11 ----------------------------------------------------------------------------------------------------- 28 Ne 1 -1.428256275424516e-01 -1.428256275444673e-01 2.01572e-12 3.40719e-11 2 4.083339594778957e-02 4.083339594806126e-02 2.71685e-13 1.44297e-11 3 -1.866286959642657e-02 -1.866286959148247e-02 4.94410e-12 1.14805e-11 ----------------------------------------------------------------------------------------------------- 29 Ne 1 4.224340310063820e+01 4.224340310059377e+01 4.44302e-11 1.48511e-10 2 -1.584052892361421e+02 -1.584052892361364e+02 5.71276e-12 1.06013e-10 3 -1.722237926634761e+02 -1.722237926633742e+02 1.01920e-10 1.03000e-10 ----------------------------------------------------------------------------------------------------- 30 Ne 1 7.669121864254991e-01 7.669121864285989e-01 3.09985e-12 8.99614e-12 2 3.919337079354706e-01 3.919337079383813e-01 2.91078e-12 1.65902e-11 3 2.363627617460840e-01 2.363627617469516e-01 8.67584e-13 2.28749e-11 ----------------------------------------------------------------------------------------------------- 31 Ne 1 3.560306328102186e+01 3.560306328101464e+01 7.21911e-12 4.49518e-10 * 2 4.632404180196573e+01 4.632404180195183e+01 1.39053e-11 8.58975e-11 3 -9.062058861757329e+00 -9.062058861756393e+00 9.36140e-13 9.95435e-11 ----------------------------------------------------------------------------------------------------- 32 Ne 1 -4.489008509001988e+01 -4.489008509001042e+01 9.45732e-12 4.78174e-10 * 2 1.568292385231888e+02 1.568292385232233e+02 3.44755e-11 3.66356e-10 * 3 1.786483282128325e+02 1.786483282128439e+02 1.13687e-11 5.08891e-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 = 1: |F_model - F_numer| error = ----------------------- = 7.68423e-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 = Nh | a0 = 3.7407054901123047 | (Configuration in file "config-Nh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nh 1 8.882287263160192e-01 8.882287263162927e-01 2.73448e-13 5.11813e-13 2 -5.192320582301129e-01 -5.192320582300261e-01 8.68194e-14 2.36733e-12 3 -6.894647397742322e-01 -6.894647397741325e-01 9.96980e-14 2.83473e-12 ----------------------------------------------------------------------------------------------------- 2 Nh 1 -6.201613342117976e-01 -6.201613342125901e-01 7.92477e-13 1.09309e-11 2 -6.235263528655797e+01 -6.235263528654848e+01 9.49285e-12 1.87299e-11 3 -5.610643453501268e+01 -5.610643453501331e+01 6.25278e-13 1.58167e-11 ----------------------------------------------------------------------------------------------------- 3 Nh 1 -1.027166932459717e+00 -1.027166932460001e+00 2.83329e-13 2.39719e-12 2 1.545230409074808e+00 1.545230409074788e+00 2.04281e-14 3.32001e-12 3 9.884310002993821e-01 9.884310002999409e-01 5.58775e-13 1.45051e-12 ----------------------------------------------------------------------------------------------------- 4 Nh 1 -1.585576940353885e+00 -1.585576940353630e+00 2.54463e-13 8.50475e-12 2 -1.517740953323075e+01 -1.517740953323350e+01 2.74447e-12 2.73310e-11 3 1.708938953638481e+01 1.708938953638399e+01 8.20677e-13 1.37653e-10 ----------------------------------------------------------------------------------------------------- 5 Nh 1 -6.903320988812520e+00 -6.903320988809294e+00 3.22586e-12 4.22329e-12 2 -5.519945621268974e+00 -5.519945621271043e+00 2.06946e-12 7.65166e-12 3 -4.109740269563371e+00 -4.109740269562820e+00 5.51559e-13 1.63851e-11 ----------------------------------------------------------------------------------------------------- 6 Nh 1 1.224177301824754e+01 1.224177301824494e+01 2.60236e-12 8.85674e-11 2 -1.426803592170183e+00 -1.426803592170674e+00 4.91385e-13 2.50095e-10 * 3 -1.715960508929862e+00 -1.715960508929266e+00 5.96190e-13 1.12843e-11 ----------------------------------------------------------------------------------------------------- 7 Nh 1 1.991822241162288e+01 1.991822241160684e+01 1.60441e-11 1.37614e-10 2 -2.474285013064172e+00 -2.474285013064717e+00 5.44897e-13 8.47455e-12 3 -1.685769965818297e+01 -1.685769965818003e+01 2.93809e-12 7.25962e-11 ----------------------------------------------------------------------------------------------------- 8 Nh 1 -3.770540936520550e+01 -3.770540936518886e+01 1.66409e-11 1.27116e-11 2 -3.456661310305922e+01 -3.456661310306184e+01 2.62190e-12 1.63006e-10 3 -3.322731653648787e+00 -3.322731653646331e+00 2.45537e-12 3.45035e-11 ----------------------------------------------------------------------------------------------------- 9 Nh 1 -1.169918988690121e+01 -1.169918988689589e+01 5.32552e-12 7.51950e-11 2 1.281284768460869e+01 1.281284768460374e+01 4.95248e-12 3.02514e-12 3 -2.426183579275963e+01 -2.426183579276821e+01 8.57625e-12 4.59899e-11 ----------------------------------------------------------------------------------------------------- 10 Nh 1 8.473312779372375e-01 8.473312779367778e-01 4.59743e-13 1.27443e-12 2 -8.892636748573868e-01 -8.892636748576913e-01 3.04534e-13 1.50940e-10 3 6.694583990465967e-02 6.694583990464460e-02 1.50713e-14 1.18457e-12 ----------------------------------------------------------------------------------------------------- 11 Nh 1 2.469531066884523e+00 2.469531066886182e+00 1.65912e-12 1.95080e-11 2 5.543340620591146e+01 5.543340620591353e+01 2.06768e-12 1.82396e-10 * 3 6.828689528221777e+01 6.828689528220818e+01 9.59233e-12 6.63078e-11 ----------------------------------------------------------------------------------------------------- 12 Nh 1 -4.605958506176152e-01 -4.605958506179562e-01 3.40949e-13 5.33151e-12 2 3.403976364332066e+00 3.403976364333124e+00 1.05782e-12 8.43370e-12 3 3.963124284511492e+00 3.963124284511127e+00 3.65041e-13 2.62639e-11 ----------------------------------------------------------------------------------------------------- 13 Nh 1 5.338313620988648e+00 5.338313620985588e+00 3.06066e-12 6.26876e-12 2 1.597217272523737e+01 1.597217272523540e+01 1.96643e-12 4.54463e-11 3 -3.298312695210976e+00 -3.298312695208650e+00 2.32570e-12 9.71090e-12 ----------------------------------------------------------------------------------------------------- 14 Nh 1 -1.772171828190733e-01 -1.772171828194385e-01 3.65208e-13 2.68371e-12 2 -7.027978437212125e-01 -7.027978437209337e-01 2.78777e-13 2.72637e-12 3 4.171849014446739e-01 4.171849014447455e-01 7.16649e-14 4.22096e-12 ----------------------------------------------------------------------------------------------------- 15 Nh 1 3.833620457689023e+01 3.833620457688750e+01 2.72848e-12 2.72827e-10 * 2 3.647957240456495e+01 3.647957240458368e+01 1.87370e-11 1.57094e-10 3 1.522690543051502e+00 1.522690543049601e+00 1.90115e-12 1.61049e-12 ----------------------------------------------------------------------------------------------------- 16 Nh 1 1.016205465660696e+00 1.016205465660587e+00 1.09246e-13 5.57443e-12 2 -1.231847220008086e+00 -1.231847220007107e+00 9.79217e-13 1.67755e-12 3 -7.696647736759381e-01 -7.696647736762728e-01 3.34732e-13 9.26703e-13 ----------------------------------------------------------------------------------------------------- 17 Nh 1 6.721543664669117e-01 6.721543664665368e-01 3.74922e-13 1.62503e-12 2 8.134332516332111e-01 8.134332516341153e-01 9.04166e-13 4.73499e-12 3 -1.047024614432732e+00 -1.047024614431860e+00 8.71747e-13 2.65143e-12 ----------------------------------------------------------------------------------------------------- 18 Nh 1 1.825063337318034e+00 1.825063337317411e+00 6.23945e-13 7.76446e-12 2 -2.394425883539430e+01 -2.394425883538042e+01 1.38805e-11 4.97629e-11 3 -2.322746506264703e+01 -2.322746506266120e+01 1.41753e-11 3.44684e-11 ----------------------------------------------------------------------------------------------------- 19 Nh 1 -1.462918761793269e+01 -1.462918761792654e+01 6.14975e-12 1.87548e-11 2 -1.393711074711597e+01 -1.393711074711709e+01 1.11910e-12 2.25100e-11 3 1.399535425356700e+00 1.399535425356621e+00 7.90479e-14 5.71987e-13 ----------------------------------------------------------------------------------------------------- 20 Nh 1 -2.864697101598821e+00 -2.864697101596704e+00 2.11786e-12 6.96998e-12 2 -7.490333895730473e+00 -7.490333895730314e+00 1.59872e-13 5.50635e-11 3 9.054484567884073e+00 9.054484567892260e+00 8.18723e-12 2.74216e-11 ----------------------------------------------------------------------------------------------------- 21 Nh 1 -2.011541146647273e+01 -2.011541146648939e+01 1.66658e-11 5.30171e-11 2 -4.225149288497242e+00 -4.225149288497970e+00 7.28306e-13 1.60840e-11 3 1.197312966117653e+01 1.197312966117041e+01 6.11955e-12 2.60467e-11 ----------------------------------------------------------------------------------------------------- 22 Nh 1 2.985311688427045e+00 2.985311688425732e+00 1.31228e-12 1.80433e-12 2 8.468025426193787e+00 8.468025426185902e+00 7.88525e-12 1.63656e-11 3 -6.208174402396641e+00 -6.208174402394515e+00 2.12630e-12 7.77245e-12 ----------------------------------------------------------------------------------------------------- 23 Nh 1 1.531426209798480e+01 1.531426209798532e+01 5.13367e-13 4.04992e-11 2 -1.716091706932206e+01 -1.716091706932246e+01 3.94351e-13 1.55502e-11 3 1.465711478003138e+01 1.465711478003576e+01 4.37694e-12 1.01620e-10 ----------------------------------------------------------------------------------------------------- 24 Nh 1 9.631779562714899e+00 9.631779562711644e+00 3.25429e-12 4.51674e-11 2 2.096086503308834e+01 2.096086503310029e+01 1.19513e-11 1.11093e-11 3 2.775729926167011e+00 2.775729926166629e+00 3.81473e-13 8.40883e-12 ----------------------------------------------------------------------------------------------------- 25 Nh 1 -2.118623199745756e+01 -2.118623199743937e+01 1.81970e-11 1.03405e-10 2 2.940529132124257e+00 2.940529132118739e+00 5.51870e-12 5.67990e-12 3 -9.039232805364904e+00 -9.039232805371716e+00 6.81233e-12 4.85834e-12 ----------------------------------------------------------------------------------------------------- 26 Nh 1 9.894338837292160e+00 9.894338837285639e+00 6.52101e-12 1.71649e-11 2 1.448835055486285e+01 1.448835055486620e+01 3.35376e-12 3.94234e-10 * 3 -1.107696940486975e+00 -1.107696940487491e+00 5.15810e-13 3.97238e-12 ----------------------------------------------------------------------------------------------------- 27 Nh 1 -1.007607952989180e+01 -1.007607952989243e+01 6.34159e-13 4.00853e-11 2 9.702887327606955e+00 9.702887327609583e+00 2.62723e-12 5.30296e-11 3 2.154580839019528e+01 2.154580839019561e+01 3.30402e-13 7.07310e-11 ----------------------------------------------------------------------------------------------------- 28 Nh 1 1.018864301961765e+00 1.018864301961601e+00 1.64091e-13 1.35203e-12 2 -1.063908912023027e+00 -1.063908912022727e+00 2.99538e-13 4.68936e-12 3 -7.968651745295205e-01 -7.968651745295224e-01 1.88738e-15 1.12130e-11 ----------------------------------------------------------------------------------------------------- 29 Nh 1 2.429752178186390e+00 2.429752178185625e+00 7.65166e-13 1.22262e-10 2 -1.564764110078607e+00 -1.564764110076267e+00 2.34013e-12 1.30440e-11 3 -5.004041201252607e+00 -5.004041201253703e+00 1.09690e-12 3.47509e-11 ----------------------------------------------------------------------------------------------------- 30 Nh 1 5.024256350601279e-01 5.024256350606738e-01 5.45897e-13 8.68128e-12 2 2.832226429285630e+00 2.832226429281546e+00 4.08340e-12 6.59339e-12 3 -3.540458508301702e+00 -3.540458508301735e+00 3.28626e-14 1.74127e-11 ----------------------------------------------------------------------------------------------------- 31 Nh 1 -7.821416450494950e-01 -7.821416450493630e-01 1.32006e-13 4.67726e-12 2 -2.438726287702163e+00 -2.438726287703740e+00 1.57740e-12 3.33866e-12 3 2.933975048067608e+00 2.933975048067502e+00 1.06137e-13 2.03926e-12 ----------------------------------------------------------------------------------------------------- 32 Nh 1 4.502625669824454e+00 4.502625669823450e+00 1.00364e-12 2.00560e-11 2 1.083247914350754e+01 1.083247914350440e+01 3.13705e-12 7.27596e-11 3 4.428364149477676e+00 4.428364149480062e+00 2.38654e-12 5.89306e-12 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 2.06079e-12 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 = 3.410651206970215 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.174843204621079e+01 -1.174843204621354e+01 2.75868e-12 9.36495e-12 2 -8.368710273803247e-02 -8.368710274086270e-02 2.83024e-12 3.40150e-12 3 -5.349809222036612e+00 -5.349809222037722e+00 1.11022e-12 5.01110e-12 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.115240959145382e+01 -8.115240959145299e+01 8.24230e-13 9.97886e-11 2 5.914046460260682e+01 5.914046460254506e+01 6.17604e-11 5.58842e-11 3 -2.182269534242627e+01 -2.182269534242318e+01 3.08376e-12 1.35607e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.347151654962933e+02 -1.347151654963521e+02 5.87193e-11 1.06073e-09 * 2 -3.708689126782781e+01 -3.708689126781502e+01 1.27898e-11 1.64079e-10 3 1.364987199096372e+02 1.364987199096813e+02 4.41105e-11 5.08692e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.171326446077390e+01 -5.171326446077779e+01 3.88667e-12 3.39568e-11 2 -3.399725598148631e+01 -3.399725598152359e+01 3.72822e-11 6.47859e-10 * 3 -6.937382736286041e+01 -6.937382736283818e+01 2.22258e-11 1.57954e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.988925070582654e+02 1.988925070582932e+02 2.78533e-11 6.34714e-10 * 2 -4.567572165351276e+01 -4.567572165348378e+01 2.89759e-11 9.76002e-11 3 -1.393646728757696e+02 -1.393646728757770e+02 7.41807e-12 2.87059e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 6.330264640996483e+00 6.330264641000249e+00 3.76588e-12 5.25642e-11 2 -6.541244428611498e+00 -6.541244428607087e+00 4.41069e-12 2.70592e-11 3 4.607404928970969e+00 4.607404928970852e+00 1.17240e-13 1.04379e-11 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -7.708528059760139e-01 -7.708528059720768e-01 3.93707e-12 1.38048e-11 2 -2.336519210011825e+00 -2.336519210010529e+00 1.29585e-12 2.24425e-11 3 -5.586719358712989e+00 -5.586719358716363e+00 3.37419e-12 1.01554e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 4.266351804228130e+01 4.266351804225070e+01 3.06031e-11 6.30678e-11 2 -1.077994074063608e+02 -1.077994074063547e+02 6.09646e-12 9.18590e-10 * 3 9.334792055141229e+01 9.334792055139778e+01 1.45093e-11 1.86049e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -4.387698085355828e+01 -4.387698085352587e+01 3.24079e-11 4.69385e-11 2 -9.477773333787593e+01 -9.477773333787731e+01 1.37845e-12 6.18186e-10 * 3 -3.756882734658932e+01 -3.756882734657459e+01 1.47367e-11 1.23734e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.987984767568510e+01 5.987984767569568e+01 1.05800e-11 5.20117e-12 2 4.378255284098891e+01 4.378255284094607e+01 4.28386e-11 4.76632e-11 3 -4.965796650293914e+00 -4.965796650293355e+00 5.58664e-13 6.40732e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.073923263077127e+01 -2.073923263075547e+01 1.57989e-11 4.74856e-11 2 6.329459020979034e+01 6.329459020976429e+01 2.60485e-11 9.68470e-11 3 -1.851837203716392e+01 -1.851837203718227e+01 1.83498e-11 6.15969e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.655543021533047e+00 -4.655543021530518e+00 2.52864e-12 3.40732e-11 2 3.758641726207109e+01 3.758641726202102e+01 5.00791e-11 5.70068e-11 3 5.430428759034066e+01 5.430428759035879e+01 1.81331e-11 1.08848e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 6.030474677249659e+00 6.030474677246236e+00 3.42304e-12 1.95275e-11 2 9.526603435538230e+01 9.526603435536002e+01 2.22826e-11 1.08081e-09 * 3 -8.424875143920146e+01 -8.424875143916562e+01 3.58398e-11 7.91402e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -9.931835422554697e-01 -9.931835422529712e-01 2.49845e-12 2.49495e-11 2 -3.340897603836094e+00 -3.340897603837809e+00 1.71552e-12 8.53984e-12 3 -9.333456484708477e-01 -9.333456484709155e-01 6.78346e-14 3.99070e-12 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.107380782809223e+02 1.107380782809239e+02 1.60583e-12 2.91180e-11 2 7.027658369750897e+01 7.027658369750128e+01 7.68807e-12 2.93454e-10 3 -1.555973947692604e+02 -1.555973947693013e+02 4.09273e-11 7.68523e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.870096937255543e+00 -8.870096937257419e+00 1.87583e-12 4.56701e-12 2 -3.764625449810909e+00 -3.764625449813076e+00 2.16716e-12 1.81548e-11 3 3.826140783994333e+00 3.826140783993417e+00 9.16600e-13 3.40350e-12 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.093919767890867e+02 -2.093919767891223e+02 3.56124e-11 1.61123e-10 2 -2.173286240160265e+02 -2.173286240160538e+02 2.73133e-11 8.00213e-10 * 3 -1.376762850184587e+01 -1.376762850184156e+01 4.31477e-12 3.82787e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.875908178705459e+02 1.875908178704052e+02 1.40659e-10 1.13903e-09 * 2 2.638412478756243e+02 2.638412478758257e+02 2.01396e-10 2.79385e-10 3 -6.795660839052078e+00 -6.795660839042915e+00 9.16334e-12 1.87175e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -9.984636537305517e+00 -9.984636537312642e+00 7.12497e-12 4.40767e-11 2 -1.818666314149908e+01 -1.818666314150157e+01 2.48690e-12 1.42855e-11 3 3.185891153938124e+01 3.185891153933986e+01 4.13820e-11 1.59293e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.413943048114882e+02 -1.413943048115625e+02 7.43228e-11 1.46869e-09 * 2 -1.178401477120213e+02 -1.178401477120291e+02 7.83018e-12 1.01909e-09 * 3 7.398907576618014e+01 7.398907576618709e+01 6.94911e-12 1.11697e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.184005764635270e+02 1.184005764636520e+02 1.24999e-10 2.32816e-10 2 -6.895366598799447e+01 -6.895366598795219e+01 4.22773e-11 3.99325e-11 3 -1.806916992733946e+01 -1.806916992733783e+01 1.62714e-12 8.55458e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.272788864570108e+01 3.272788864570783e+01 6.75016e-12 7.55946e-11 2 -9.329684594582453e+01 -9.329684594579064e+01 3.38929e-11 2.64748e-10 3 4.324677908628109e+01 4.324677908628277e+01 1.68399e-12 3.38858e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 8.081571883735187e+00 8.081571883734174e+00 1.01252e-12 7.35234e-12 2 -7.843673918506471e+00 -7.843673918508090e+00 1.61915e-12 1.69287e-12 3 -3.733788617167983e+00 -3.733788617169780e+00 1.79678e-12 1.23710e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.244195786652091e+01 -1.244195786651490e+01 6.00942e-12 2.84857e-11 2 2.254716155867739e+01 2.254716155868281e+01 5.42144e-12 5.29532e-11 3 7.540963351875810e+00 7.540963351878313e+00 2.50289e-12 6.91678e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.006748253952978e+02 -1.006748253952588e+02 3.89804e-11 1.11058e-10 2 4.641458953913475e+00 4.641458953921449e+00 7.97318e-12 4.12177e-11 3 -4.307409037911694e+01 -4.307409037914415e+01 2.72067e-11 6.66489e-12 ----------------------------------------------------------------------------------------------------- 26 Ni 1 8.116486026407358e+01 8.116486026404064e+01 3.29408e-11 1.71838e-10 2 5.293378812315752e+01 5.293378812311675e+01 4.07709e-11 6.26983e-11 3 -4.169278747512029e+01 -4.169278747513139e+01 1.10987e-11 1.27763e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.612346841502055e+02 1.612346841500776e+02 1.27926e-10 8.10587e-11 2 1.065311406065537e+02 1.065311406065636e+02 9.90497e-12 3.14373e-10 3 4.874009310282656e+01 4.874009310284370e+01 1.71454e-11 1.26953e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.876717341481832e+01 -3.876717341481368e+01 4.64695e-12 1.75483e-10 2 8.421151456649961e+00 8.421151456649188e+00 7.72715e-13 2.00675e-11 3 4.391551178610175e+01 4.391551178612016e+01 1.84102e-11 1.01188e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.494744548747027e+02 -1.494744548747233e+02 2.06057e-11 5.94525e-10 * 2 2.065176068589276e+01 2.065176068588618e+01 6.57607e-12 8.53930e-11 3 1.126156843811618e+02 1.126156843811772e+02 1.53619e-11 1.13687e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.672542753970339e+00 8.672542753958941e+00 1.13971e-11 5.76570e-11 2 3.496010416927949e+01 3.496010416928775e+01 8.26361e-12 2.61693e-11 3 -3.470845911444117e+01 -3.470845911444927e+01 8.10019e-12 7.76836e-10 * ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.218845568418961e+01 2.218845568419422e+01 4.61142e-12 5.43849e-11 2 -2.916715467281659e+01 -2.916715467279183e+01 2.47624e-11 7.70015e-11 3 4.292261328175181e+01 4.292261328173800e+01 1.38130e-11 4.31299e-11 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.323159701604676e+01 -2.323159701603904e+01 7.72360e-12 3.77511e-11 2 4.146302438663858e+00 4.146302438663523e+00 3.34843e-13 4.11644e-11 3 7.757690846953873e+00 7.757690846950862e+00 3.01092e-12 1.23404e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 3.38193e-11 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 = No | a0 = 4.840915679931641 | (Configuration in file "config-No.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 No 1 1.477473878086891e-01 1.477473878086046e-01 8.44602e-14 1.16657e-12 2 4.182439226098062e-02 4.182439226111564e-02 1.35017e-13 1.12320e-13 3 5.893088061718938e-02 5.893088061708248e-02 1.06901e-13 1.66001e-12 ----------------------------------------------------------------------------------------------------- 2 No 1 -2.341651473042222e+00 -2.341651473041850e+00 3.71703e-13 1.49027e-11 * 2 1.779744278409721e+00 1.779744278408388e+00 1.33249e-12 3.69615e-12 3 -1.905353869871844e-01 -1.905353869869986e-01 1.85851e-13 1.99221e-12 ----------------------------------------------------------------------------------------------------- 3 No 1 1.152918620630576e+00 1.152918620629024e+00 1.55165e-12 1.82521e-13 2 -4.755252864197534e-01 -4.755252864196490e-01 1.04361e-13 5.49616e-13 3 -1.789651764058713e+00 -1.789651764058288e+00 4.25215e-13 1.47449e-11 * ----------------------------------------------------------------------------------------------------- 4 No 1 -5.058151410101420e-01 -5.058151410110222e-01 8.80185e-13 1.83109e-12 2 -9.256786817571945e-01 -9.256786817567187e-01 4.75731e-13 2.30760e-12 3 6.562951917652665e-01 6.562951917652505e-01 1.59872e-14 6.28964e-12 ----------------------------------------------------------------------------------------------------- 5 No 1 1.665519592793449e+00 1.665519592792154e+00 1.29408e-12 5.63751e-11 * 2 -2.400439708966731e+00 -2.400439708967231e+00 5.00044e-13 9.84990e-13 3 8.031072387906187e-02 8.031072387903329e-02 2.85744e-14 1.76362e-12 ----------------------------------------------------------------------------------------------------- 6 No 1 7.562547413178273e-01 7.562547413172824e-01 5.44897e-13 9.19709e-13 2 -3.443039405856212e-01 -3.443039405857705e-01 1.49325e-13 2.16177e-12 3 -1.023952338702641e+00 -1.023952338702660e+00 1.90958e-14 3.18701e-12 ----------------------------------------------------------------------------------------------------- 7 No 1 2.081848498951990e+00 2.081848498952529e+00 5.38236e-13 7.30971e-12 2 -1.108888308072355e+00 -1.108888308072658e+00 3.03757e-13 3.57536e-12 3 -2.344752641059141e+00 -2.344752641057470e+00 1.67111e-12 1.10556e-11 ----------------------------------------------------------------------------------------------------- 8 No 1 -9.345531007544846e-01 -9.345531007547981e-01 3.13527e-13 2.66309e-12 2 4.324061396221893e-01 4.324061396220509e-01 1.38334e-13 1.89482e-12 3 5.103844251820104e-01 5.103844251821282e-01 1.17795e-13 5.38014e-12 ----------------------------------------------------------------------------------------------------- 9 No 1 -6.809055231689358e-01 -6.809055231688322e-01 1.03584e-13 1.54954e-12 2 -1.703004720604860e-01 -1.703004720610973e-01 6.11289e-13 2.88888e-12 3 -1.222322602531769e+00 -1.222322602531817e+00 4.88498e-14 6.11777e-12 ----------------------------------------------------------------------------------------------------- 10 No 1 9.333433103585694e-01 9.333433103588883e-01 3.18856e-13 2.16838e-12 2 5.289966942342598e-01 5.289966942348231e-01 5.63327e-13 1.78246e-12 3 -4.668180642473601e-01 -4.668180642469655e-01 3.94573e-13 1.32466e-12 ----------------------------------------------------------------------------------------------------- 11 No 1 2.010262211211644e+00 2.010262211210557e+00 1.08713e-12 1.04099e-11 2 -7.671698087581885e-01 -7.671698087571723e-01 1.01619e-12 2.70228e-12 3 2.762194415666085e-01 2.762194415664528e-01 1.55709e-13 1.39128e-12 ----------------------------------------------------------------------------------------------------- 12 No 1 -1.564885747839327e+00 -1.564885747838814e+00 5.13145e-13 2.28928e-13 2 1.186643370731516e+00 1.186643370730743e+00 7.73159e-13 3.62044e-12 3 4.956948858185712e-01 4.956948858194746e-01 9.03388e-13 5.24414e-13 ----------------------------------------------------------------------------------------------------- 13 No 1 -1.763020668054149e-01 -1.763020668052615e-01 1.53377e-13 4.71845e-13 2 4.690678463873226e-01 4.690678463873593e-01 3.67484e-14 3.59912e-12 3 -1.028898274502308e-01 -1.028898274501061e-01 1.24720e-13 5.28438e-12 ----------------------------------------------------------------------------------------------------- 14 No 1 1.597261786868117e-01 1.597261786867136e-01 9.80882e-14 1.81849e-12 2 2.050114574669900e-01 2.050114574672092e-01 2.19269e-13 8.60145e-13 3 -4.217649928023552e-02 -4.217649928029504e-02 5.95218e-14 2.14427e-12 ----------------------------------------------------------------------------------------------------- 15 No 1 5.946022108542898e-02 5.946022108516909e-02 2.59889e-13 1.50484e-13 2 7.363477637834791e-01 7.363477637828566e-01 6.22502e-13 1.69564e-12 3 6.260774483586560e-01 6.260774483585113e-01 1.44662e-13 2.86648e-12 ----------------------------------------------------------------------------------------------------- 16 No 1 -9.716585418459526e-01 -9.716585418456292e-01 3.23408e-13 3.83960e-12 2 2.610550283623148e-02 2.610550283583800e-02 3.93480e-13 1.56917e-12 3 -9.216525491120572e-01 -9.216525491120584e-01 1.22125e-15 6.16740e-12 ----------------------------------------------------------------------------------------------------- 17 No 1 -1.515098012881150e+00 -1.515098012880365e+00 7.84928e-13 3.94063e-12 2 -9.102304540023189e-02 -9.102304540036008e-02 1.28189e-13 5.53835e-13 3 9.783101175460206e-01 9.783101175455953e-01 4.25326e-13 1.45306e-12 ----------------------------------------------------------------------------------------------------- 18 No 1 -3.208927730320166e-01 -3.208927730321797e-01 1.63036e-13 1.21569e-12 2 1.309731838695668e+00 1.309731838695991e+00 3.22631e-13 9.12137e-12 3 -4.421642639768167e-01 -4.421642639769329e-01 1.16240e-13 5.62606e-13 ----------------------------------------------------------------------------------------------------- 19 No 1 -9.833198640399482e-02 -9.833198640435428e-02 3.59462e-13 1.59998e-12 2 -6.324476876622350e-01 -6.324476876614026e-01 8.32445e-13 5.98299e-13 3 3.105770534981706e-01 3.105770534978724e-01 2.98206e-13 3.59796e-12 ----------------------------------------------------------------------------------------------------- 20 No 1 -2.617844871295714e-01 -2.617844871296288e-01 5.73985e-14 3.62543e-12 2 -4.129998453126075e-01 -4.129998453126012e-01 6.27276e-15 3.69316e-12 3 4.491303013301005e-01 4.491303013304722e-01 3.71647e-13 4.96647e-12 ----------------------------------------------------------------------------------------------------- 21 No 1 -1.887350484349363e+00 -1.887350484349447e+00 8.39329e-14 3.24207e-12 2 -8.079749685167991e-01 -8.079749685163120e-01 4.87055e-13 2.00995e-12 3 1.646641642589863e+00 1.646641642590447e+00 5.83533e-13 3.43281e-12 ----------------------------------------------------------------------------------------------------- 22 No 1 3.871361642768563e-01 3.871361642773974e-01 5.41123e-13 2.29117e-12 2 1.051025569218997e+00 1.051025569217975e+00 1.02185e-12 9.94316e-13 3 8.145217487909480e-01 8.145217487906393e-01 3.08642e-13 7.76235e-12 ----------------------------------------------------------------------------------------------------- 23 No 1 5.847609500320915e-01 5.847609500320254e-01 6.60583e-14 1.03251e-12 2 -4.463807392118364e-01 -4.463807392113494e-01 4.87055e-13 7.15072e-12 3 3.003462818081619e-01 3.003462818086388e-01 4.76841e-13 1.03817e-12 ----------------------------------------------------------------------------------------------------- 24 No 1 2.867711788580775e-01 2.867711788579766e-01 1.00864e-13 7.98528e-13 2 1.032075290159664e+00 1.032075290159883e+00 2.19158e-13 1.48304e-12 3 5.961330318283378e-01 5.961330318282642e-01 7.36078e-14 6.01075e-13 ----------------------------------------------------------------------------------------------------- 25 No 1 -6.112622339977783e-01 -6.112622339978369e-01 5.85088e-14 1.88638e-12 2 6.025849129547851e-02 6.025849129459749e-02 8.81017e-13 3.06790e-12 3 -2.318044899436342e-01 -2.318044899436285e-01 5.77316e-15 3.07254e-13 ----------------------------------------------------------------------------------------------------- 26 No 1 1.587822755691122e+00 1.587822755690232e+00 8.90399e-13 3.67528e-12 2 9.396420270597462e-01 9.396420270603290e-01 5.82756e-13 3.94906e-12 3 -1.497174090439642e+00 -1.497174090439422e+00 2.20268e-13 1.13645e-11 * ----------------------------------------------------------------------------------------------------- 27 No 1 5.047321523630742e-01 5.047321523627957e-01 2.78555e-13 3.91598e-12 2 -6.947316055645121e-01 -6.947316055638195e-01 6.92557e-13 5.34572e-13 3 7.090224976089057e-01 7.090224976085774e-01 3.28293e-13 6.20060e-13 ----------------------------------------------------------------------------------------------------- 28 No 1 -1.285114617090728e+00 -1.285114617090692e+00 3.66374e-14 6.77502e-12 2 1.720859367711862e-01 1.720859367707989e-01 3.87274e-13 2.20785e-12 3 1.069224800818323e+00 1.069224800819095e+00 7.71383e-13 3.28959e-12 ----------------------------------------------------------------------------------------------------- 29 No 1 -1.696867641789679e-01 -1.696867641787523e-01 2.15661e-13 2.79621e-12 2 -1.716942842847403e+00 -1.716942842847271e+00 1.32339e-13 2.60898e-11 * 3 -1.088905653020482e+00 -1.088905653020501e+00 1.86517e-14 2.25597e-12 ----------------------------------------------------------------------------------------------------- 30 No 1 1.670719947772057e+00 1.670719947772513e+00 4.55636e-13 2.85749e-12 2 3.854444941936512e-01 3.854444941931313e-01 5.19862e-13 1.84863e-12 3 -3.929880241886139e-01 -3.929880241887911e-01 1.77136e-13 4.58311e-12 ----------------------------------------------------------------------------------------------------- 31 No 1 4.187959611248664e-01 4.187959611249238e-01 5.74540e-14 1.53144e-12 2 -7.994561050825513e-01 -7.994561050823905e-01 1.60760e-13 2.65388e-12 3 3.724926538282797e-01 3.724926538279958e-01 2.83884e-13 1.55359e-12 ----------------------------------------------------------------------------------------------------- 32 No 1 -1.082526919433083e+00 -1.082526919432586e+00 4.96714e-13 3.61622e-12 2 1.437851953091425e+00 1.437851953090395e+00 1.03051e-12 5.55014e-11 * 3 1.807475068164046e+00 1.807475068164238e+00 1.92513e-13 5.13323e-12 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 1.50727e-11 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 = Np | a0 = 5.2260026931762695 | (Configuration in file "config-Np.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Np 1 1.687598552920657e+00 1.687598552923566e+00 2.90923e-12 2.14266e-11 2 5.121118703820320e-01 5.121118703825699e-01 5.37903e-13 5.04563e-12 3 1.227084920511979e+00 1.227084920511412e+00 5.67768e-13 3.74922e-12 ----------------------------------------------------------------------------------------------------- 2 Np 1 -1.484671227467919e+01 -1.484671227467351e+01 5.68434e-12 1.70761e-11 2 8.399266667158839e+00 8.399266667152405e+00 6.43396e-12 1.23528e-11 3 -1.154945193313397e+01 -1.154945193312498e+01 8.99014e-12 1.62288e-11 ----------------------------------------------------------------------------------------------------- 3 Np 1 -6.426206059977460e+00 -6.426206059981883e+00 4.42313e-12 7.61702e-12 2 -6.680695370373573e+00 -6.680695370371101e+00 2.47180e-12 3.24798e-11 3 1.936858572092255e+01 1.936858572091901e+01 3.53850e-12 4.42490e-11 ----------------------------------------------------------------------------------------------------- 4 Np 1 -1.275079331674083e+01 -1.275079331673468e+01 6.14087e-12 2.42526e-11 2 -1.859911626690824e+01 -1.859911626690160e+01 6.64002e-12 1.28281e-10 3 1.154266377022612e+01 1.154266377022590e+01 2.20268e-13 9.39160e-12 ----------------------------------------------------------------------------------------------------- 5 Np 1 1.044282676814577e+01 1.044282676815469e+01 8.91909e-12 1.29567e-11 2 -1.710654809473506e+01 -1.710654809474167e+01 6.61515e-12 1.46336e-11 3 -2.131314900030457e+01 -2.131314900032343e+01 1.88649e-11 4.49916e-11 ----------------------------------------------------------------------------------------------------- 6 Np 1 7.311081655190001e+00 7.311081655192337e+00 2.33680e-12 2.73097e-11 2 9.804925508277238e+00 9.804925508278783e+00 1.54543e-12 2.79954e-12 3 -7.476407207600843e+00 -7.476407207596463e+00 4.38050e-12 4.81295e-11 ----------------------------------------------------------------------------------------------------- 7 Np 1 1.198246618312013e+01 1.198246618312155e+01 1.42286e-12 1.46976e-11 2 -1.176965094544968e+01 -1.176965094545567e+01 5.98988e-12 1.72804e-11 3 9.362076646797522e+00 9.362076646791637e+00 5.88507e-12 1.19300e-11 ----------------------------------------------------------------------------------------------------- 8 Np 1 -1.294920651693087e+01 -1.294920651693294e+01 2.06413e-12 7.36637e-11 2 -8.502666573914926e+00 -8.502666573914494e+00 4.31655e-13 1.45608e-11 3 1.604646940395064e+01 1.604646940395482e+01 4.17444e-12 5.31628e-11 ----------------------------------------------------------------------------------------------------- 9 Np 1 -1.692072406623506e+01 -1.692072406622599e+01 9.07363e-12 1.69752e-10 2 -2.406622385112029e+00 -2.406622385115338e+00 3.30980e-12 2.90630e-11 3 -1.969675970153113e+01 -1.969675970152721e+01 3.91509e-12 1.03608e-10 ----------------------------------------------------------------------------------------------------- 10 Np 1 2.763766169102604e+01 2.763766169103957e+01 1.35252e-11 2.92850e-11 2 1.914879899508210e+01 1.914879899509290e+01 1.08038e-11 2.67484e-11 3 -2.880255248877601e+01 -2.880255248877412e+01 1.88649e-12 1.92593e-11 ----------------------------------------------------------------------------------------------------- 11 Np 1 3.538289987186550e+01 3.538289987187414e+01 8.64731e-12 2.42622e-10 2 1.880313701819922e+01 1.880313701820029e+01 1.06581e-12 5.87101e-09 * 3 -1.851163131019100e+01 -1.851163131019380e+01 2.79954e-12 7.01661e-11 ----------------------------------------------------------------------------------------------------- 12 Np 1 -2.770486096043381e+01 -2.770486096043491e+01 1.10134e-12 1.75042e-11 2 9.141052144237682e+00 9.141052144236401e+00 1.28075e-12 3.75433e-11 3 3.596763980797107e+01 3.596763980799053e+01 1.94618e-11 4.87219e-11 ----------------------------------------------------------------------------------------------------- 13 Np 1 2.325756703889942e+01 2.325756703888922e+01 1.01963e-11 1.07978e-10 2 7.479335782657847e+00 7.479335782658645e+00 7.98472e-13 1.19700e-11 3 -1.649159244154090e+01 -1.649159244153678e+01 4.11049e-12 1.21116e-10 ----------------------------------------------------------------------------------------------------- 14 Np 1 3.731641621860219e+00 3.731641621859085e+00 1.13376e-12 3.82947e-11 2 1.276868419320309e+00 1.276868419320111e+00 1.98286e-13 5.08962e-11 3 -1.051111866138900e+01 -1.051111866139446e+01 5.45874e-12 3.35519e-09 * ----------------------------------------------------------------------------------------------------- 15 Np 1 5.721692421676728e+00 5.721692421664597e+00 1.21307e-11 2.09432e-10 2 -1.742124258645936e+01 -1.742124258646009e+01 7.28306e-13 2.86065e-11 3 -1.218703458803004e+01 -1.218703458802750e+01 2.53841e-12 4.89901e-11 ----------------------------------------------------------------------------------------------------- 16 Np 1 -1.101729345970353e+01 -1.101729345970887e+01 5.34328e-12 6.21537e-10 * 2 -1.128076762972596e-01 -1.128076762986317e-01 1.37211e-12 1.80593e-11 3 9.197147744866678e+00 9.197147744862566e+00 4.11227e-12 4.34710e-11 ----------------------------------------------------------------------------------------------------- 17 Np 1 -2.198379980785158e+01 -2.198379980783850e+01 1.30846e-11 1.38314e-10 2 -9.932257551032651e+00 -9.932257551001131e+00 3.15197e-11 3.75877e-11 3 -1.943140198388839e+01 -1.943140198388630e+01 2.08544e-12 3.58078e-11 ----------------------------------------------------------------------------------------------------- 18 Np 1 3.097068945074481e+01 3.097068945073418e+01 1.06297e-11 1.90465e-10 2 -8.310032586485123e+00 -8.310032586489697e+00 4.57412e-12 2.60503e-11 3 2.960063722727991e+00 2.960063722728703e+00 7.11875e-13 3.14526e-11 ----------------------------------------------------------------------------------------------------- 19 Np 1 1.149250756169453e+01 1.149250756169593e+01 1.39977e-12 3.88933e-11 2 -2.645873725676319e+00 -2.645873725678066e+00 1.74660e-12 1.20001e-10 3 1.749910931418882e+01 1.749910931418663e+01 2.19558e-12 5.30171e-11 ----------------------------------------------------------------------------------------------------- 20 Np 1 -1.287481249017756e+01 -1.287481249017906e+01 1.49214e-12 1.30743e-10 2 -6.484861600255313e+00 -6.484861600241201e+00 1.41114e-11 3.45484e-11 3 1.531212297254231e+01 1.531212297251332e+01 2.89919e-11 6.51870e-11 ----------------------------------------------------------------------------------------------------- 21 Np 1 -2.018382134007360e+01 -2.018382134005504e+01 1.85594e-11 9.09353e-11 2 -3.714371568451930e+00 -3.714371568457660e+00 5.73008e-12 1.32029e-10 3 -2.100448374393727e+01 -2.100448374393570e+01 1.56675e-12 1.18995e-10 ----------------------------------------------------------------------------------------------------- 22 Np 1 1.367018842946488e+01 1.367018842945414e+01 1.07416e-11 6.85283e-11 2 3.171286233134373e+00 3.171286233138950e+00 4.57634e-12 3.53194e-10 3 1.002976694328058e+01 1.002976694327611e+01 4.47109e-12 4.94449e-11 ----------------------------------------------------------------------------------------------------- 23 Np 1 1.336965114750506e+01 1.336965114750868e+01 3.61666e-12 1.87946e-10 2 9.791167876633324e-01 9.791167876721585e-01 8.82605e-12 9.32616e-11 3 1.195181615132871e+01 1.195181615132799e+01 7.15872e-13 2.25722e-11 ----------------------------------------------------------------------------------------------------- 24 Np 1 -3.093835760733204e+00 -3.093835760734614e+00 1.40998e-12 1.83027e-11 2 8.008054526491074e+00 8.008054526513856e+00 2.27818e-11 4.79137e-11 3 -2.448665758606361e+00 -2.448665758588233e+00 1.81286e-11 4.71627e-11 ----------------------------------------------------------------------------------------------------- 25 Np 1 -3.280106186789844e+01 -3.280106186788327e+01 1.51701e-11 1.53840e-10 2 9.498818190319735e+00 9.498818190325125e+00 5.38947e-12 8.01030e-11 3 6.806851157924926e+00 6.806851157921467e+00 3.45857e-12 1.06780e-10 ----------------------------------------------------------------------------------------------------- 26 Np 1 -1.118075249661443e+01 -1.118075249660080e+01 1.36318e-11 4.19256e-11 2 9.134810433347609e-01 9.134810433381880e-01 3.42715e-12 8.54249e-11 3 -1.724760411919100e+01 -1.724760411919546e+01 4.46576e-12 1.41700e-10 ----------------------------------------------------------------------------------------------------- 27 Np 1 1.968514736531911e+01 1.968514736529137e+01 2.77396e-11 1.58806e-10 2 -6.487385049847393e+00 -6.487385049841517e+00 5.87530e-12 9.70930e-11 3 6.122833104704097e+00 6.122833104707861e+00 3.76410e-12 1.76027e-10 ----------------------------------------------------------------------------------------------------- 28 Np 1 -6.117429039454055e+00 -6.117429039470928e+00 1.68736e-11 9.97611e-11 2 9.926207839959465e+00 9.926207839951470e+00 7.99538e-12 5.26519e-10 * 3 3.525033261412916e+00 3.525033261425180e+00 1.22644e-11 4.01474e-11 ----------------------------------------------------------------------------------------------------- 29 Np 1 -2.380598865486600e+01 -2.380598865488472e+01 1.87228e-11 1.80762e-11 2 -1.568551928518468e+00 -1.568551928488604e+00 2.98637e-11 9.05407e-11 3 4.499353511609344e+00 4.499353511632249e+00 2.29043e-11 2.58067e-10 ----------------------------------------------------------------------------------------------------- 30 Np 1 3.775048656474777e+00 3.775048656482200e+00 7.42295e-12 1.95599e-11 2 1.463645451280235e+01 1.463645451279639e+01 5.96323e-12 8.04956e-11 3 8.644164257882057e+00 8.644164257873609e+00 8.44835e-12 4.44764e-11 ----------------------------------------------------------------------------------------------------- 31 Np 1 3.391749097119769e+00 3.391749097119504e+00 2.64233e-13 2.87715e-10 2 1.268016581510622e+00 1.268016581520485e+00 9.86300e-12 3.82212e-11 3 4.585315072204566e+00 4.585315072207702e+00 3.13527e-12 5.05986e-11 ----------------------------------------------------------------------------------------------------- 32 Np 1 1.114688059934220e+01 1.114688059934286e+01 6.64357e-13 1.15584e-10 2 -1.224248211013646e+00 -1.224248211012766e+00 8.80407e-13 7.82485e-11 3 1.202375545306761e+01 1.202375545306137e+01 6.23679e-12 1.00524e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 1.90390e-11 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 = O | a0 = 1.8153514862060547 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -4.984004849830033e+03 -4.984004849832237e+03 2.20371e-09 2.76250e-08 2 -4.081152650986929e+03 -4.081152650986988e+03 5.91172e-11 2.09629e-08 3 2.948088337393899e+02 2.948088337393964e+02 6.48015e-12 2.95279e-09 ----------------------------------------------------------------------------------------------------- 2 O 1 4.773368074726278e+03 4.773368074731434e+03 5.15593e-09 7.47877e-09 2 4.154445366449578e+03 4.154445366454160e+03 4.58203e-09 1.33359e-08 3 -9.829691797956548e+02 -9.829691797961993e+02 5.44560e-10 1.43314e-09 ----------------------------------------------------------------------------------------------------- 3 O 1 2.874228546519349e+02 2.874228546524921e+02 5.57236e-10 2.02846e-09 2 -3.295743987910317e+02 -3.295743987910417e+02 1.00613e-11 2.75560e-09 3 5.385427505956139e+02 5.385427505955739e+02 4.00178e-11 1.95007e-09 ----------------------------------------------------------------------------------------------------- 4 O 1 -1.051692231929441e+01 -1.051692231944756e+01 1.53154e-10 1.60470e-09 2 -9.441503615719699e+01 -9.441503615714309e+01 5.39018e-11 7.84595e-10 3 1.062482079374734e+01 1.062482079374464e+01 2.70184e-12 1.51777e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.083904493489805e+04 -1.083904493490135e+04 3.29419e-09 6.51562e-09 2 -1.019324116438259e+04 -1.019324116438959e+04 7.00675e-09 1.65674e-08 3 1.996070810157750e+02 1.996070810153093e+02 4.65604e-10 2.17884e-09 ----------------------------------------------------------------------------------------------------- 6 O 1 1.096076375037400e+04 1.096076375037307e+04 9.29504e-10 4.22060e-08 2 5.509475774294559e+03 5.509475774298763e+03 4.20459e-09 4.20159e-08 3 -3.940097583455801e+03 -3.940097583455943e+03 1.41881e-10 8.58381e-09 ----------------------------------------------------------------------------------------------------- 7 O 1 5.064881133037544e+02 5.064881133037197e+02 3.47313e-11 5.47914e-10 2 -2.514899793005870e+00 -2.514899793111502e+00 1.05632e-10 6.82775e-09 3 -2.938519939648876e+02 -2.938519939646952e+02 1.92472e-10 4.50882e-10 ----------------------------------------------------------------------------------------------------- 8 O 1 2.827922564896890e+03 2.827922564898705e+03 1.81535e-09 4.97448e-09 2 -1.113949395049583e+04 -1.113949395049931e+04 3.47791e-09 2.70684e-08 3 -1.119222475101585e+04 -1.119222475102025e+04 4.39286e-09 7.70706e-09 ----------------------------------------------------------------------------------------------------- 9 O 1 -9.410023572119340e+01 -9.410023572108427e+01 1.09125e-10 1.65920e-09 2 1.382277574588703e+02 1.382277574591753e+02 3.04937e-10 1.86361e-10 3 -8.864640191514133e+01 -8.864640191527863e+01 1.37305e-10 8.28578e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 2.481038556707932e+01 2.481038556695040e+01 1.28914e-10 1.71114e-09 2 8.337207354022237e+01 8.337207353997005e+01 2.52328e-10 2.64831e-09 3 -2.569052300276019e+01 -2.569052300245447e+01 3.05718e-10 1.40941e-09 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.568658126162009e+03 -1.568658126161985e+03 2.36469e-11 9.01446e-09 2 4.010712033677199e+02 4.010712033668261e+02 8.93863e-10 3.04982e-09 3 3.238606329482564e+02 3.238606329486606e+02 4.04157e-10 8.06654e-09 ----------------------------------------------------------------------------------------------------- 12 O 1 -9.708885097717928e+00 -9.708885097708389e+00 9.53904e-12 7.13722e-10 2 -2.073739559052948e+01 -2.073739559117375e+01 6.44267e-10 1.54249e-09 3 -1.992475451925411e+01 -1.992475451931047e+01 5.63567e-11 1.19936e-09 ----------------------------------------------------------------------------------------------------- 13 O 1 -8.183225643651710e+02 -8.183225643653072e+02 1.36197e-10 1.51426e-08 2 7.297817059264289e+02 7.297817059263489e+02 8.00355e-11 6.08748e-09 3 -3.030972334413952e+03 -3.030972334412693e+03 1.25874e-09 3.19778e-09 ----------------------------------------------------------------------------------------------------- 14 O 1 1.066768349314148e+02 1.066768349314823e+02 6.75158e-11 1.52627e-09 2 1.852499918192101e+02 1.852499918193181e+02 1.08002e-10 1.43939e-09 3 6.376043040042004e+01 6.376043040051000e+01 8.99618e-11 4.10856e-09 ----------------------------------------------------------------------------------------------------- 15 O 1 2.433115713690816e+03 2.433115713691111e+03 2.94676e-10 1.28516e-08 2 4.355096102671453e+03 4.355096102671077e+03 3.75621e-10 7.60338e-09 3 4.967936338409776e+03 4.967936338406671e+03 3.10501e-09 1.29476e-08 ----------------------------------------------------------------------------------------------------- 16 O 1 7.716204612312567e+03 7.716204612308564e+03 4.00360e-09 1.45610e-08 2 1.830543425753886e+03 1.830543425753382e+03 5.03860e-10 2.40902e-09 3 -7.080818936840124e+03 -7.080818936839619e+03 5.04770e-10 2.18743e-08 ----------------------------------------------------------------------------------------------------- 17 O 1 -9.140577503331499e+03 -9.140577503336344e+03 4.84579e-09 6.74972e-08 * 2 -3.283753257983827e+04 -3.283753257985214e+04 1.38753e-08 1.64437e-08 3 -3.121066449036225e+04 -3.121066449037614e+04 1.38862e-08 6.12345e-08 * ----------------------------------------------------------------------------------------------------- 18 O 1 -2.165066302598004e+03 -2.165066302597256e+03 7.48514e-10 3.19314e-08 2 -1.161347364990330e+03 -1.161347364990366e+03 3.59250e-11 1.38577e-08 3 1.254358464866743e+02 1.254358464869610e+02 2.86676e-10 8.77779e-09 ----------------------------------------------------------------------------------------------------- 19 O 1 1.314116092084837e+04 1.314116092085607e+04 7.69433e-09 1.07122e-07 * 2 -9.299194547842756e+02 -9.299194547850351e+02 7.59542e-10 2.97894e-09 3 6.516418331342073e+03 6.516418331347221e+03 5.14865e-09 7.10679e-09 ----------------------------------------------------------------------------------------------------- 20 O 1 -3.999589543198857e+03 -3.999589543198195e+03 6.62112e-10 6.21822e-08 * 2 3.367983876466948e+04 3.367983876466678e+04 2.69210e-09 3.28582e-07 * 3 2.477027606811335e+04 2.477027606811985e+04 6.49743e-09 1.41514e-07 * ----------------------------------------------------------------------------------------------------- 21 O 1 -4.838353918174621e+02 -4.838353918177424e+02 2.80295e-10 3.12542e-09 2 -1.013387631815521e+01 -1.013387631825962e+01 1.04409e-10 1.88014e-09 3 3.220913667485123e+02 3.220913667484464e+02 6.58247e-11 4.12950e-09 ----------------------------------------------------------------------------------------------------- 22 O 1 1.417531436430996e+03 1.417531436431192e+03 1.95996e-10 1.13964e-08 2 -2.504804056422406e+02 -2.504804056420848e+02 1.55779e-10 1.89647e-09 3 1.077737394506250e+03 1.077737394505957e+03 2.93085e-10 5.92308e-09 ----------------------------------------------------------------------------------------------------- 23 O 1 2.611589627190941e+02 2.611589627193801e+02 2.86036e-10 2.06461e-09 2 -2.607092509528119e+02 -2.607092509524085e+02 4.03361e-10 1.00692e-09 3 6.322307215203213e+01 6.322307215243151e+01 3.99382e-10 2.32264e-09 ----------------------------------------------------------------------------------------------------- 24 O 1 -8.983116448799321e+01 -8.983116448761214e+01 3.81064e-10 5.85894e-09 2 -3.826277148624969e+02 -3.826277148629810e+02 4.84022e-10 2.07717e-09 3 7.129263125789681e+02 7.129263125789828e+02 1.46656e-11 5.27052e-10 ----------------------------------------------------------------------------------------------------- 25 O 1 -1.379415848872227e+00 -1.379415848695295e+00 1.76933e-10 2.83256e-09 2 1.649219981123651e+02 1.649219981123395e+02 2.55795e-11 1.83647e-09 3 1.919097751377313e+02 1.919097751369250e+02 8.06267e-10 4.97744e-09 ----------------------------------------------------------------------------------------------------- 26 O 1 -7.678531940888663e+03 -7.678531940890452e+03 1.78807e-09 4.87853e-09 2 -1.582563555909186e+03 -1.582563555908593e+03 5.93445e-10 6.39329e-09 3 7.133308236389653e+03 7.133308236389649e+03 3.63798e-12 2.19834e-08 ----------------------------------------------------------------------------------------------------- 27 O 1 7.579900322789081e+01 7.579900322823738e+01 3.46574e-10 6.20986e-10 2 -1.056218237276770e+02 -1.056218237280397e+02 3.62647e-10 2.64581e-09 3 -1.131857220409004e+01 -1.131857220426212e+01 1.72083e-10 1.43739e-09 ----------------------------------------------------------------------------------------------------- 28 O 1 -7.132205859690120e+01 -7.132205859710690e+01 2.05702e-10 5.28502e-10 2 7.788635064513494e+01 7.788635064477323e+01 3.61709e-10 1.28288e-09 3 -2.484324285590620e+01 -2.484324285601300e+01 1.06795e-10 6.72133e-08 * ----------------------------------------------------------------------------------------------------- 29 O 1 -2.766062922613154e+03 -2.766062922610984e+03 2.17005e-09 1.35174e-08 2 1.201991787455724e+04 1.201991787455874e+04 1.50430e-09 1.20872e-08 3 1.061915910305470e+04 1.061915910305566e+04 9.64064e-10 8.74879e-08 * ----------------------------------------------------------------------------------------------------- 30 O 1 2.603720556743408e+02 2.603720556750055e+02 6.64727e-10 1.22367e-09 2 8.435287593782536e+01 8.435287593754721e+01 2.78149e-10 3.68837e-09 3 -8.040495043138232e+01 -8.040495043144948e+01 6.71605e-11 6.32596e-09 ----------------------------------------------------------------------------------------------------- 31 O 1 1.163605135160406e+02 1.163605135157011e+02 3.39426e-10 1.51442e-09 2 -1.538278143127422e+02 -1.538278143136030e+02 8.60751e-10 1.04856e-09 3 3.342030134280494e+01 3.342030134291819e+01 1.13246e-10 8.09187e-09 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.886030350965958e+02 -1.886030350965829e+02 1.29603e-11 1.69692e-09 2 1.217120723313416e+02 1.217120723317290e+02 3.87473e-10 4.57075e-09 3 1.738101902133810e+01 1.738101902096135e+01 3.76755e-10 1.60200e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 1.28266e-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 = Og | a0 = 4.318319320678711 | (Configuration in file "config-Og.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Og 1 1.955341483099784e-02 1.955341483101498e-02 1.71391e-14 4.10227e-14 2 -1.303954703784421e-02 -1.303954703783459e-02 9.62425e-15 6.81417e-14 3 -2.069065965773278e-02 -2.069065965772008e-02 1.26982e-14 2.44003e-13 ----------------------------------------------------------------------------------------------------- 2 Og 1 -8.038081617012964e-02 -8.038081617016277e-02 3.31263e-14 1.79162e-13 2 2.581305936825166e-03 2.581305936791037e-03 3.41289e-14 2.44924e-13 3 4.255022943037366e-02 4.255022943039728e-02 2.36200e-14 2.67189e-13 ----------------------------------------------------------------------------------------------------- 3 Og 1 9.973384071197235e-02 9.973384071198818e-02 1.58346e-14 9.41192e-14 2 -1.354343550197297e-02 -1.354343550198318e-02 1.02071e-14 2.24527e-13 3 -1.004481136613211e-01 -1.004481136612766e-01 4.45755e-14 5.20556e-14 ----------------------------------------------------------------------------------------------------- 4 Og 1 -4.187450923088534e-02 -4.187450923094843e-02 6.30884e-14 2.19408e-14 2 4.275065071924728e-01 4.275065071919580e-01 5.14755e-13 1.95444e-12 3 -4.694837068632534e-01 -4.694837068629970e-01 2.56462e-13 3.17729e-12 * ----------------------------------------------------------------------------------------------------- 5 Og 1 -4.695419877775839e-02 -4.695419877774764e-02 1.07483e-14 3.43149e-13 2 -7.102426293064011e-02 -7.102426293069557e-02 5.54556e-14 1.21292e-13 3 2.218707245043833e-03 2.218707245038625e-03 5.20851e-15 2.64623e-14 ----------------------------------------------------------------------------------------------------- 6 Og 1 3.400173644346292e-02 3.400173644351382e-02 5.09037e-14 2.53367e-13 2 1.152010937695882e-01 1.152010937695899e-01 1.66533e-15 3.84248e-13 3 -1.869574553470849e-02 -1.869574553470749e-02 1.00267e-15 1.76272e-13 ----------------------------------------------------------------------------------------------------- 7 Og 1 -2.100722871712574e-02 -2.100722871715675e-02 3.10099e-14 3.55230e-13 2 -1.204349406514757e-02 -1.204349406511808e-02 2.94868e-14 2.66469e-13 3 7.992528346466740e-02 7.992528346469248e-02 2.50772e-14 2.13898e-13 ----------------------------------------------------------------------------------------------------- 8 Og 1 -2.178370906632153e-02 -2.178370906633573e-02 1.42074e-14 4.77771e-13 2 -2.153409437547491e-01 -2.153409437547701e-01 2.09832e-14 7.33219e-13 3 2.536673241606225e-01 2.536673241604220e-01 2.00562e-13 4.23772e-13 ----------------------------------------------------------------------------------------------------- 9 Og 1 -3.600401718823319e-02 -3.600401718816462e-02 6.85632e-14 1.43600e-13 2 -2.205360120218881e-01 -2.205360120218338e-01 5.42344e-14 2.15827e-13 3 -1.952583078745918e-01 -1.952583078745859e-01 5.82867e-15 1.80300e-13 ----------------------------------------------------------------------------------------------------- 10 Og 1 -4.345537265612866e-02 -4.345537265601122e-02 1.17434e-13 1.63522e-13 2 9.194211743467917e-02 9.194211743462247e-02 5.67046e-14 4.10644e-13 3 -1.305676208723785e-01 -1.305676208723730e-01 5.49560e-15 3.48388e-13 ----------------------------------------------------------------------------------------------------- 11 Og 1 3.740244535900856e-01 3.740244535902899e-01 2.04337e-13 7.42795e-13 2 -2.462919378358055e-01 -2.462919378358511e-01 4.55747e-14 8.33333e-13 3 -2.431398509322767e-01 -2.431398509319449e-01 3.31818e-13 5.60588e-12 * ----------------------------------------------------------------------------------------------------- 12 Og 1 -1.103922327363488e-01 -1.103922327363954e-01 4.65600e-14 3.92242e-13 2 2.831406145868253e-01 2.831406145868603e-01 3.49720e-14 8.76743e-13 3 1.979261969453608e-01 1.979261969452694e-01 9.14546e-14 9.65422e-13 ----------------------------------------------------------------------------------------------------- 13 Og 1 -1.722944050956468e-01 -1.722944050954864e-01 1.60372e-13 7.72576e-13 2 8.002249466625984e-02 8.002249466619567e-02 6.41709e-14 1.48215e-13 3 -3.999384629556999e-01 -3.999384629558078e-01 1.07858e-13 1.41470e-12 ----------------------------------------------------------------------------------------------------- 14 Og 1 2.740802912910197e-02 2.740802912903864e-02 6.33313e-14 3.95021e-13 2 3.091562998797605e-01 3.091562998796839e-01 7.66054e-14 9.20153e-13 3 -2.893217567370865e-01 -2.893217567369269e-01 1.59595e-13 1.32144e-12 ----------------------------------------------------------------------------------------------------- 15 Og 1 3.105177481204556e-01 3.105177481205790e-01 1.23457e-13 7.94698e-13 2 -4.034805095307221e-01 -4.034805095308269e-01 1.04805e-13 1.34437e-12 3 4.005050941722913e-01 4.005050941716424e-01 6.48925e-13 5.10647e-13 ----------------------------------------------------------------------------------------------------- 16 Og 1 -1.487365982313830e-01 -1.487365982314333e-01 5.03486e-14 1.75990e-12 2 1.487058353613124e-01 1.487058353613644e-01 5.19862e-14 2.64344e-13 3 -2.790503076500024e-01 -2.790503076498265e-01 1.75915e-13 2.48951e-12 ----------------------------------------------------------------------------------------------------- 17 Og 1 -1.748586186927754e-01 -1.748586186925475e-01 2.27901e-13 5.61495e-14 2 -5.325744329806666e-01 -5.325744329806847e-01 1.80966e-14 8.04468e-13 3 4.343906473617767e-01 4.343906473618029e-01 2.62568e-14 5.48916e-12 * ----------------------------------------------------------------------------------------------------- 18 Og 1 2.461026539833619e-01 2.461026539832543e-01 1.07608e-13 7.37799e-13 2 1.809389986346565e-01 1.809389986348134e-01 1.56819e-13 1.73112e-13 3 -3.462437081261471e-02 -3.462437081253187e-02 8.28435e-14 6.69055e-13 ----------------------------------------------------------------------------------------------------- 19 Og 1 1.939562127399330e-01 1.939562127398690e-01 6.40044e-14 1.99343e-12 2 -1.858286413705693e-01 -1.858286413706269e-01 5.75928e-14 3.27960e-13 3 -4.883643738033607e-03 -4.883643738011583e-03 2.20240e-14 1.51042e-13 ----------------------------------------------------------------------------------------------------- 20 Og 1 -2.388198552361623e-01 -2.388198552360092e-01 1.53016e-13 3.72480e-14 2 2.138954147132899e-01 2.138954147133116e-01 2.17326e-14 1.44318e-12 3 9.038532628078937e-02 9.038532628080778e-02 1.84158e-14 5.82145e-12 * ----------------------------------------------------------------------------------------------------- 21 Og 1 -1.027446596251264e-01 -1.027446596251619e-01 3.54855e-14 5.15532e-13 2 -7.632905386950450e-02 -7.632905386954306e-02 3.85525e-14 2.28005e-12 3 -1.959834095481232e-01 -1.959834095483546e-01 2.31426e-13 5.03569e-13 ----------------------------------------------------------------------------------------------------- 22 Og 1 4.520275242128374e-02 4.520275242129997e-02 1.62301e-14 7.91395e-13 2 -7.853042286429193e-02 -7.853042286432982e-02 3.78864e-14 1.22648e-12 3 -1.272840287611265e-01 -1.272840287611370e-01 1.04083e-14 1.69115e-13 ----------------------------------------------------------------------------------------------------- 23 Og 1 2.199938634104463e-01 2.199938634103989e-01 4.73788e-14 2.18409e-13 2 -1.448007719589585e-01 -1.448007719590513e-01 9.27869e-14 6.02379e-13 3 1.060575803517489e-01 1.060575803517789e-01 3.00732e-14 7.09502e-13 ----------------------------------------------------------------------------------------------------- 24 Og 1 -2.122626818371049e-01 -2.122626818369309e-01 1.73972e-13 9.63840e-13 2 1.900328879824577e-01 1.900328879824247e-01 3.30014e-14 9.33781e-13 3 8.851152054128841e-02 8.851152054128056e-02 7.85483e-15 6.20407e-13 ----------------------------------------------------------------------------------------------------- 25 Og 1 -2.432230371886152e-01 -2.432230371885204e-01 9.48130e-14 7.81875e-14 2 1.752884766776848e-02 1.752884766779655e-02 2.80748e-14 6.80515e-13 3 2.709014006676924e-01 2.709014006681211e-01 4.28713e-13 6.45484e-13 ----------------------------------------------------------------------------------------------------- 26 Og 1 -1.856717715343052e-01 -1.856717715343756e-01 7.03881e-14 1.24994e-12 2 1.687554982857966e-01 1.687554982857530e-01 4.35485e-14 4.50057e-13 3 1.778576012490405e-01 1.778576012488597e-01 1.80772e-13 1.36893e-12 ----------------------------------------------------------------------------------------------------- 27 Og 1 2.301648825634336e-01 2.301648825635855e-01 1.51851e-13 1.13081e-11 * 2 -2.053705599328563e-01 -2.053705599328284e-01 2.79776e-14 4.50445e-13 3 6.915547727239891e-03 6.915547727270272e-03 3.03811e-14 1.58878e-13 ----------------------------------------------------------------------------------------------------- 28 Og 1 -1.719131495207502e-01 -1.719131495203208e-01 4.29407e-13 6.86423e-13 2 1.915390877448141e-01 1.915390877448486e-01 3.45279e-14 4.10227e-13 3 -1.917114224097403e-02 -1.917114224092433e-02 4.96998e-14 1.45151e-13 ----------------------------------------------------------------------------------------------------- 29 Og 1 -2.202984075889292e-01 -2.202984075889877e-01 5.84532e-14 2.65343e-13 2 -3.192589658571128e-01 -3.192589658567873e-01 3.25462e-13 9.75664e-13 3 -8.258947567469954e-02 -8.258947567474083e-02 4.12864e-14 2.45151e-13 ----------------------------------------------------------------------------------------------------- 30 Og 1 4.430324015974631e-01 4.430324015972065e-01 2.56628e-13 9.88210e-13 2 2.036982188786979e-01 2.036982188786670e-01 3.09475e-14 2.24890e-12 3 1.495928955284870e-01 1.495928955284417e-01 4.53526e-14 5.69239e-13 ----------------------------------------------------------------------------------------------------- 31 Og 1 1.299578538747268e-01 1.299578538747490e-01 2.21767e-14 2.13651e-12 2 7.155742646368451e-03 7.155742646366195e-03 2.25688e-15 5.32309e-13 3 1.867174930346893e-01 1.867174930345455e-01 1.43829e-13 9.92956e-13 ----------------------------------------------------------------------------------------------------- 32 Og 1 -1.009745743229950e-01 -1.009745743230161e-01 2.11636e-14 3.92866e-13 2 1.061920261311563e-01 1.061920261311491e-01 7.18869e-15 7.37271e-13 3 1.230077553535112e-01 1.230077553534976e-01 1.36419e-14 3.09697e-13 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 1.32216e-11 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 = Os | a0 = 3.960756301879883 | (Configuration in file "config-Os.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Os 1 -7.482794271731329e+01 -7.482794271731106e+01 2.23110e-12 2.04494e-10 2 -7.553569453319655e+01 -7.553569453322687e+01 3.03260e-11 1.36765e-10 3 -1.449300558541246e+00 -1.449300558542764e+00 1.51745e-12 1.02827e-11 ----------------------------------------------------------------------------------------------------- 2 Os 1 9.520198399849606e+01 9.520198399849701e+01 9.52127e-13 1.83633e-10 2 1.537511905962700e+00 1.537511905947358e+00 1.53417e-11 6.00431e-11 3 -7.951177927701431e+01 -7.951177927701727e+01 2.95586e-12 3.32250e-11 ----------------------------------------------------------------------------------------------------- 3 Os 1 8.674044425781105e+01 8.674044425779731e+01 1.37419e-11 7.80318e-11 2 -1.626593568883551e+02 -1.626593568882175e+02 1.37618e-10 3.10138e-10 3 -2.470364545263105e+02 -2.470364545263805e+02 7.00027e-11 1.08429e-10 ----------------------------------------------------------------------------------------------------- 4 Os 1 -6.879574774455422e+01 -6.879574774457187e+01 1.76499e-11 2.13021e-10 2 -1.471165401500470e+01 -1.471165401500189e+01 2.81197e-12 3.75397e-11 3 -8.675965005238535e+00 -8.675965005235501e+00 3.03402e-12 8.23661e-11 ----------------------------------------------------------------------------------------------------- 5 Os 1 -4.612863569739185e+01 -4.612863569738386e+01 7.99361e-12 6.30465e-11 2 -4.384477840580137e+01 -4.384477840578567e+01 1.57030e-11 4.22780e-10 3 -5.342670439099221e+01 -5.342670439099881e+01 6.60805e-12 1.94383e-10 ----------------------------------------------------------------------------------------------------- 6 Os 1 8.357733638438820e+01 8.357733638433604e+01 5.21680e-11 5.82276e-10 2 9.967317215387027e+00 9.967317215380243e+00 6.78391e-12 5.56533e-11 3 -4.740373090771726e+01 -4.740373090775120e+01 3.39355e-11 4.37126e-11 ----------------------------------------------------------------------------------------------------- 7 Os 1 8.089778792074306e+01 8.089778792092999e+01 1.86930e-10 3.25812e-10 2 -8.140092284753143e+01 -8.140092284751165e+01 1.97815e-11 2.56207e-10 3 -4.097153775710195e+01 -4.097153775711425e+01 1.22995e-11 1.75021e-10 ----------------------------------------------------------------------------------------------------- 8 Os 1 -8.732318787923424e+01 -8.732318787924260e+01 8.35598e-12 1.07327e-09 * 2 6.356121511384378e+01 6.356121511382798e+01 1.57954e-11 5.05693e-10 3 7.695689151323066e+01 7.695689151326243e+01 3.17755e-11 3.02819e-10 ----------------------------------------------------------------------------------------------------- 9 Os 1 -2.524838180598013e+01 -2.524838180598126e+01 1.13687e-12 4.29843e-11 2 -2.490168685473498e+01 -2.490168685472897e+01 6.01119e-12 4.53504e-11 3 -4.843560390754223e+01 -4.843560390752621e+01 1.60227e-11 1.79632e-10 ----------------------------------------------------------------------------------------------------- 10 Os 1 -2.225376833966178e+01 -2.225376833957385e+01 8.79297e-11 4.99725e-11 2 2.177952856759817e+01 2.177952856760898e+01 1.08074e-11 8.10623e-11 3 -1.808735304757344e+01 -1.808735304755594e+01 1.74936e-11 1.06766e-10 ----------------------------------------------------------------------------------------------------- 11 Os 1 7.841874451315613e+01 7.841874451315277e+01 3.35376e-12 2.40348e-10 2 1.046756136798094e+02 1.046756136797851e+02 2.42295e-11 2.04949e-10 3 1.026261342073074e+02 1.026261342073982e+02 9.07647e-11 1.57200e-10 ----------------------------------------------------------------------------------------------------- 12 Os 1 9.810201898016300e-01 9.810201898023311e-01 7.01106e-13 1.30819e-10 2 2.738280352088799e+01 2.738280352088795e+01 3.90799e-14 9.02034e-11 3 3.974558945254394e+01 3.974558945254780e+01 3.86535e-12 1.23450e-10 ----------------------------------------------------------------------------------------------------- 13 Os 1 3.688348725471886e+00 3.688348725481200e+00 9.31433e-12 1.21069e-10 2 1.074294832313265e+00 1.074294832311201e+00 2.06413e-12 2.96008e-11 3 -5.668362424790705e+00 -5.668362424801366e+00 1.06608e-11 3.67617e-11 ----------------------------------------------------------------------------------------------------- 14 Os 1 -3.557386211611791e+00 -3.557386211615029e+00 3.23785e-12 1.38956e-11 2 1.123542579123738e+01 1.123542579124876e+01 1.13847e-11 1.07923e-10 3 -1.661251236083612e+01 -1.661251236083734e+01 1.22213e-12 4.08871e-10 ----------------------------------------------------------------------------------------------------- 15 Os 1 3.560056466990528e+01 3.560056466990192e+01 3.36087e-12 5.85011e-10 2 -7.371553329988210e+01 -7.371553329981211e+01 6.99885e-11 1.23933e-10 3 -7.440199490909602e+00 -7.440199490909489e+00 1.12799e-13 1.38025e-10 ----------------------------------------------------------------------------------------------------- 16 Os 1 -2.078738097918102e+01 -2.078738097918160e+01 5.75540e-13 2.20552e-11 2 6.508014061762462e+01 6.508014061765586e+01 3.12355e-11 2.28368e-11 3 -6.629691270961700e+01 -6.629691270976859e+01 1.51587e-10 1.85082e-10 ----------------------------------------------------------------------------------------------------- 17 Os 1 -1.350217000830361e+02 -1.350217000830649e+02 2.87343e-11 3.75280e-10 2 -5.597426798940409e+01 -5.597426798945855e+01 5.44631e-11 2.11429e-10 3 9.263177968845420e+01 9.263177968849369e+01 3.94920e-11 2.40803e-10 ----------------------------------------------------------------------------------------------------- 18 Os 1 1.967165041473285e+01 1.967165041471803e+01 1.48148e-11 6.36042e-11 2 2.164758887476212e+02 2.164758887475720e+02 4.91980e-11 7.29159e-10 * 3 1.401751787389327e+02 1.401751787388501e+02 8.25651e-11 2.42437e-10 ----------------------------------------------------------------------------------------------------- 19 Os 1 9.917894929402379e+00 9.917894929403584e+00 1.20437e-12 9.17417e-11 2 1.212289441613980e+00 1.212289441618432e+00 4.45177e-12 1.11167e-11 3 1.533988607462718e+01 1.533988607460252e+01 2.46612e-11 6.22826e-11 ----------------------------------------------------------------------------------------------------- 20 Os 1 2.841819092726082e+00 2.841819092736573e+00 1.04912e-11 3.39678e-10 2 -4.037566130701410e+01 -4.037566130699457e+01 1.95257e-11 1.15364e-10 3 6.131357494169430e+01 6.131357494166672e+01 2.75833e-11 1.38726e-10 ----------------------------------------------------------------------------------------------------- 21 Os 1 -1.319897597425412e+01 -1.319897597424857e+01 5.54579e-12 5.30243e-11 2 -4.095041137232144e+01 -4.095041137232508e+01 3.63798e-12 1.11712e-10 3 3.687178698623335e+01 3.687178698623904e+01 5.68434e-12 1.62771e-10 ----------------------------------------------------------------------------------------------------- 22 Os 1 1.295110558181054e+01 1.295110558181378e+01 3.24185e-12 2.28439e-11 2 7.125396859588189e+01 7.125396859587963e+01 2.25953e-12 1.91790e-10 3 2.538210791914029e+01 2.538210791913919e+01 1.09424e-12 6.56058e-10 ----------------------------------------------------------------------------------------------------- 23 Os 1 4.327875180074148e-01 4.327875180180468e-01 1.06320e-11 3.42026e-11 2 -5.239121592350492e+00 -5.239121592343830e+00 6.66223e-12 8.98537e-10 * 3 1.009076588634994e+01 1.009076588633771e+01 1.22302e-11 7.03420e-11 ----------------------------------------------------------------------------------------------------- 24 Os 1 -9.735153877112279e+01 -9.735153877115609e+01 3.32960e-11 7.00169e-11 2 -1.655586990859268e+02 -1.655586990859747e+02 4.79474e-11 3.57289e-10 3 5.717343830769305e+00 5.717343830772657e+00 3.35287e-12 4.55067e-11 ----------------------------------------------------------------------------------------------------- 25 Os 1 1.061560616207976e+01 1.061560616211968e+01 3.99218e-11 7.51665e-11 2 5.854742304597939e+01 5.854742304595067e+01 2.87201e-11 6.81197e-11 3 -5.897687526821552e+01 -5.897687526819673e+01 1.87939e-11 1.40062e-10 ----------------------------------------------------------------------------------------------------- 26 Os 1 -3.989355014022397e+01 -3.989355014021837e+01 5.59908e-12 2.25810e-11 2 6.021694885307961e+00 6.021694885299448e+00 8.51319e-12 5.89377e-11 3 1.772210913799100e+01 1.772210913798429e+01 6.70752e-12 4.41140e-11 ----------------------------------------------------------------------------------------------------- 27 Os 1 -4.656007232344503e+01 -4.656007232345713e+01 1.21005e-11 7.83515e-11 2 3.632397842466060e+01 3.632397842464009e+01 2.05063e-11 3.22906e-10 3 1.012489750786024e+01 1.012489750784718e+01 1.30544e-11 1.63064e-10 ----------------------------------------------------------------------------------------------------- 28 Os 1 8.443882538697775e+00 8.443882538703985e+00 6.21014e-12 1.38741e-10 2 5.726209017827784e+00 5.726209017837768e+00 9.98401e-12 5.33245e-11 3 5.054025897091878e+00 5.054025897086723e+00 5.15499e-12 7.50493e-11 ----------------------------------------------------------------------------------------------------- 29 Os 1 9.796868265756812e+00 9.796868265752178e+00 4.63451e-12 1.49560e-10 2 -6.384165086307400e+01 -6.384165086308767e+01 1.36708e-11 3.12426e-11 3 3.139857575110386e+01 3.139857575109997e+01 3.89377e-12 3.86741e-10 ----------------------------------------------------------------------------------------------------- 30 Os 1 1.566590710141481e+01 1.566590710141005e+01 4.76597e-12 2.11839e-10 2 1.628312805400639e+01 1.628312805397832e+01 2.80629e-11 8.17195e-11 3 4.343089927378515e+01 4.343089927376655e+01 1.86020e-11 5.78950e-11 ----------------------------------------------------------------------------------------------------- 31 Os 1 1.284223819150201e+02 1.284223819149564e+02 6.36931e-11 2.04011e-10 2 1.346918732157834e+02 1.346918732157250e+02 5.84350e-11 1.79881e-10 3 -7.232021778325865e+00 -7.232021778327568e+00 1.70353e-12 5.65281e-11 ----------------------------------------------------------------------------------------------------- 32 Os 1 -2.917865512411536e+00 -2.917865512409730e+00 1.80655e-12 5.38548e-10 2 -4.120865618749717e+00 -4.120865618743161e+00 6.55564e-12 4.31299e-11 3 -7.356233396388896e+00 -7.356233396385042e+00 3.85469e-12 4.80061e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 2.45663e-11 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 = P | a0 = 2.9430551528930664 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -4.860449525543077e+02 -4.860449525542874e+02 2.03499e-11 3.02157e-09 * 2 -4.863572672314303e+02 -4.863572672308103e+02 6.19991e-10 7.28164e-10 3 8.310179165291178e+00 8.310179165323344e+00 3.21663e-11 9.30864e-11 ----------------------------------------------------------------------------------------------------- 2 P 1 3.214921941765644e+02 3.214921941764087e+02 1.55694e-10 1.66790e-09 2 5.994903071331564e+02 5.994903071330725e+02 8.39009e-11 3.30328e-09 * 3 -1.824861647547572e+02 -1.824861647547759e+02 1.86731e-11 1.20616e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 -3.805445664298310e+02 -3.805445664294298e+02 4.01258e-10 2.41300e-10 2 -3.061768263426025e+02 -3.061768263427247e+02 1.22213e-10 1.20065e-09 3 3.321285740538248e+02 3.321285740537350e+02 8.98694e-11 2.04523e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 -1.265973876543918e+01 -1.265973876544436e+01 5.18519e-12 5.28750e-11 2 -3.749447871851980e+02 -3.749447871852988e+02 1.00840e-10 1.31524e-09 3 1.159599138047215e+01 1.159599138048955e+01 1.73976e-11 2.86780e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 2.624093537407850e+02 2.624093537408239e+02 3.88809e-11 2.46359e-10 2 -5.247201010135092e+02 -5.247201010134779e+02 3.12639e-11 1.20417e-09 3 -6.929341808155934e+02 -6.929341808156696e+02 7.61702e-11 2.24475e-09 ----------------------------------------------------------------------------------------------------- 6 P 1 2.616907467877356e+01 2.616907467872885e+01 4.47073e-11 1.11736e-10 2 4.315910467611621e+01 4.315910467614389e+01 2.76827e-11 1.03078e-10 3 -1.020377330568677e+01 -1.020377330568672e+01 4.97380e-14 2.05436e-11 ----------------------------------------------------------------------------------------------------- 7 P 1 4.616554888114585e+01 4.616554888114889e+01 3.04112e-12 1.95072e-10 2 -2.667420742556234e+01 -2.667420742556196e+01 3.76588e-13 2.76501e-10 3 2.693644359565653e+01 2.693644359565944e+01 2.91323e-12 4.83169e-11 ----------------------------------------------------------------------------------------------------- 8 P 1 1.700987861792605e+02 1.700987861794497e+02 1.89232e-10 1.27460e-09 2 7.012092994840998e+02 7.012092994845012e+02 4.01428e-10 5.49483e-09 * 3 4.771875101176960e+02 4.771875101169409e+02 7.55051e-10 2.06114e-09 ----------------------------------------------------------------------------------------------------- 9 P 1 -1.675843149489831e+00 -1.675843149504734e+00 1.49025e-11 2.59965e-11 2 1.608322768247382e+02 1.608322768247379e+02 2.84217e-13 6.21583e-11 3 -1.772339364785379e+02 -1.772339364784929e+02 4.49631e-11 4.37018e-09 * ----------------------------------------------------------------------------------------------------- 10 P 1 -4.636011033545897e+01 -4.636011033548623e+01 2.72635e-11 4.78117e-10 2 2.026529941985417e+01 2.026529941983575e+01 1.84173e-11 1.03640e-10 3 -1.142443684023376e+01 -1.142443684023592e+01 2.16005e-12 1.95559e-11 ----------------------------------------------------------------------------------------------------- 11 P 1 1.570426003499230e+01 1.570426003500613e+01 1.38325e-11 1.87239e-10 2 1.303069995336359e+01 1.303069995336417e+01 5.82645e-13 3.82041e-11 3 -2.115966019995050e+02 -2.115966019995789e+02 7.39249e-11 1.63686e-09 ----------------------------------------------------------------------------------------------------- 12 P 1 -1.012789848041101e+01 -1.012789848041433e+01 3.31646e-12 1.94547e-11 2 2.000016405714397e+01 2.000016405712827e+01 1.56994e-11 3.36783e-10 3 -1.869023851987838e+01 -1.869023851986942e+01 8.96350e-12 4.51159e-11 ----------------------------------------------------------------------------------------------------- 13 P 1 4.640970493421911e+01 4.640970493422123e+01 2.12452e-12 1.32196e-10 2 -5.084440534565328e+01 -5.084440534566346e+01 1.01821e-11 8.76348e-10 3 -4.623839987012860e+01 -4.623839987019034e+01 6.17391e-11 1.41355e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 -1.215538917396007e+01 -1.215538917396310e+01 3.03046e-12 1.69074e-11 2 -5.850216060278218e+00 -5.850216060271697e+00 6.52101e-12 3.82689e-11 3 7.053382319421173e+00 7.053382319426131e+00 4.95781e-12 3.27844e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 -1.882587471938561e+01 -1.882587471938356e+01 2.05702e-12 5.29816e-11 2 -1.051348045574441e+01 -1.051348045574651e+01 2.09965e-12 9.63656e-11 3 4.157623436597783e+00 4.157623436616652e+00 1.88694e-11 2.85540e-11 ----------------------------------------------------------------------------------------------------- 16 P 1 -4.037923148072783e+01 -4.037923148070296e+01 2.48690e-11 4.90132e-11 2 2.459643377560683e+01 2.459643377560799e+01 1.15818e-12 1.86922e-10 3 -3.938141630351791e+01 -3.938141630353445e+01 1.65414e-11 2.33911e-11 ----------------------------------------------------------------------------------------------------- 17 P 1 -3.795237256107907e+01 -3.795237256106061e+01 1.84670e-11 2.52740e-11 2 -4.930722778177800e+01 -4.930722778182047e+01 4.24691e-11 1.01487e-10 3 -7.021002734267127e+01 -7.021002734267286e+01 1.59162e-12 1.23762e-09 ----------------------------------------------------------------------------------------------------- 18 P 1 -9.988569857959182e+01 -9.988569857954542e+01 4.63984e-11 8.39691e-10 2 5.487679457620138e+01 5.487679457615836e+01 4.30163e-11 3.97968e-10 3 -2.821215006666030e+02 -2.821215006668956e+02 2.92630e-10 5.75085e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -2.050634414539275e+02 -2.050634414539736e+02 4.60716e-11 5.47686e-11 2 -1.471668166159095e+02 -1.471668166160519e+02 1.42450e-10 6.98662e-10 3 3.227708022774625e+02 3.227708022776048e+02 1.42336e-10 5.11193e-10 ----------------------------------------------------------------------------------------------------- 20 P 1 -4.870855362234740e+01 -4.870855362234619e+01 1.21503e-12 1.50763e-10 2 9.318638706232884e+00 9.318638706234273e+00 1.38911e-12 1.84279e-11 3 5.217591752429608e+01 5.217591752434677e+01 5.06901e-11 6.96758e-11 ----------------------------------------------------------------------------------------------------- 21 P 1 2.736460466273997e+02 2.736460466273627e+02 3.70051e-11 1.36043e-09 2 -2.235954810447089e+01 -2.235954810445863e+01 1.22675e-11 1.00243e-10 3 -1.728152507536199e+02 -1.728152507534822e+02 1.37675e-10 4.61057e-10 ----------------------------------------------------------------------------------------------------- 22 P 1 7.469878259140560e-01 7.469878259202259e-01 6.16995e-12 9.68715e-11 2 1.148853366445796e+02 1.148853366446262e+02 4.65405e-11 1.80171e-09 3 -5.033280308570074e+01 -5.033280308567303e+01 2.77112e-11 2.11458e-11 ----------------------------------------------------------------------------------------------------- 23 P 1 -1.445296803068339e+01 -1.445296803069445e+01 1.10578e-11 4.17479e-11 2 -6.356052292322007e+01 -6.356052292322300e+01 2.92744e-12 4.51315e-10 3 8.352341405626669e+01 8.352341405625594e+01 1.07434e-11 9.73159e-11 ----------------------------------------------------------------------------------------------------- 24 P 1 3.582897064081851e+02 3.582897064082617e+02 7.66249e-11 7.30950e-10 2 -1.357380817873178e+02 -1.357380817873105e+02 7.36122e-12 2.12623e-10 3 1.019979101685337e+02 1.019979101684713e+02 6.23430e-11 3.48948e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 -1.722572125130272e+02 -1.722572125130817e+02 5.44844e-11 1.41847e-09 2 1.373487558759483e+02 1.373487558758862e+02 6.20730e-11 4.07283e-10 3 3.208527349973888e+02 3.208527349973864e+02 2.44427e-12 8.32415e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 2.178654743883787e+02 2.178654743883864e+02 7.67386e-12 1.27474e-09 2 4.594311055370252e+01 4.594311055371313e+01 1.06155e-11 3.79572e-10 3 -1.914781387451362e+02 -1.914781387450804e+02 5.57918e-11 6.54722e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 -1.591926190100466e+02 -1.591926190100257e+02 2.09468e-11 4.30333e-10 2 2.913763195794930e+02 2.913763195795698e+02 7.68523e-11 6.97469e-11 3 5.693479555074931e+01 5.693479555073509e+01 1.42251e-11 5.07256e-11 ----------------------------------------------------------------------------------------------------- 28 P 1 -1.496163295794183e+02 -1.496163295795014e+02 8.31335e-11 1.40631e-10 2 -6.216668274020758e+00 -6.216668274024639e+00 3.88045e-12 9.12070e-12 3 2.054593742227271e+02 2.054593742230420e+02 3.14884e-10 1.32493e-09 ----------------------------------------------------------------------------------------------------- 29 P 1 8.319992880125778e+01 8.319992880127054e+01 1.27613e-11 1.13843e-10 2 -1.051158757674189e+02 -1.051158757674135e+02 5.38591e-12 1.62444e-09 3 -1.464418712419771e+00 -1.464418712423050e+00 3.27849e-12 9.40181e-12 ----------------------------------------------------------------------------------------------------- 30 P 1 1.349315041936823e+02 1.349315041936815e+02 8.24230e-13 8.40856e-10 2 3.235365147256156e+01 3.235365147254793e+01 1.36282e-11 3.58469e-11 3 1.386089432267433e+01 1.386089432267950e+01 5.17097e-12 1.06029e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 9.152274570218921e+01 9.152274570216747e+01 2.17426e-11 4.74046e-10 2 -8.946461677810909e+01 -8.946461677811944e+01 1.03455e-11 1.70388e-11 3 -2.148606675653879e+00 -2.148606675650043e+00 3.83604e-12 5.77773e-11 ----------------------------------------------------------------------------------------------------- 32 P 1 -1.527485161336151e+02 -1.527485161334858e+02 1.29290e-10 2.98030e-10 2 1.363244563594243e+02 1.363244563593701e+02 5.42002e-11 5.47516e-10 3 1.358143476805853e+02 1.358143476805732e+02 1.21645e-11 9.98739e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 8.89255e-12 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 = Pa | a0 = 5.501039505004883 | (Configuration in file "config-Pa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pa 1 -1.342041592229836e+00 -1.342041592230536e+00 7.00107e-13 2.83906e-12 2 -1.953643167875604e+00 -1.953643167873879e+00 1.72529e-12 1.18661e-11 3 -6.257275448765706e-01 -6.257275448776700e-01 1.09945e-12 8.76887e-12 ----------------------------------------------------------------------------------------------------- 2 Pa 1 5.908862591182105e+00 5.908862591179910e+00 2.19558e-12 7.46407e-11 2 -2.306155951688048e+00 -2.306155951689176e+00 1.12754e-12 1.01408e-11 3 -5.093449217127697e+00 -5.093449217127286e+00 4.10338e-13 6.66249e-11 ----------------------------------------------------------------------------------------------------- 3 Pa 1 -2.029314490127919e+00 -2.029314490125058e+00 2.86082e-12 2.96492e-11 2 -9.087755594219180e+00 -9.087755594219370e+00 1.90070e-13 4.40110e-11 3 3.921043319847028e+00 3.921043319845764e+00 1.26432e-12 1.13509e-12 ----------------------------------------------------------------------------------------------------- 4 Pa 1 -4.902558505162120e+00 -4.902558505161465e+00 6.55476e-13 1.85052e-11 2 1.411378724166956e+01 1.411378724166860e+01 9.66338e-13 2.18954e-11 3 -1.252690182441288e+01 -1.252690182440597e+01 6.90292e-12 8.00942e-11 ----------------------------------------------------------------------------------------------------- 5 Pa 1 -1.219123098793781e+01 -1.219123098793666e+01 1.14575e-12 2.57465e-11 2 -4.348402056805890e+00 -4.348402056805972e+00 8.17124e-14 8.90221e-12 3 -1.091648286289227e+01 -1.091648286288889e+01 3.37685e-12 6.21867e-11 ----------------------------------------------------------------------------------------------------- 6 Pa 1 3.420240074516901e+00 3.420240074516338e+00 5.62661e-13 4.55214e-11 2 8.417255350880342e+00 8.417255350875674e+00 4.66827e-12 1.71312e-11 3 -3.952537573042699e+00 -3.952537573042295e+00 4.04121e-13 1.54992e-11 ----------------------------------------------------------------------------------------------------- 7 Pa 1 1.060297890763348e+01 1.060297890763902e+01 5.54046e-12 1.72236e-11 2 -4.364353723892000e+00 -4.364353723890392e+00 1.60760e-12 2.27702e-11 3 1.438124564124705e+01 1.438124564124618e+01 8.68638e-13 9.41185e-11 ----------------------------------------------------------------------------------------------------- 8 Pa 1 7.861582800525543e+00 7.861582800522224e+00 3.31912e-12 4.85390e-12 2 1.062944173810560e-01 1.062944173802396e-01 8.16416e-13 1.51548e-11 3 -7.668194583851554e+00 -7.668194583850893e+00 6.61693e-13 4.28457e-12 ----------------------------------------------------------------------------------------------------- 9 Pa 1 -6.040389984269380e+00 -6.040389984269948e+00 5.67546e-13 2.17160e-12 2 3.454028403695989e-01 3.454028403699972e-01 3.98293e-13 1.43245e-11 3 1.390816968716577e+00 1.390816968712666e+00 3.91065e-12 2.05900e-11 ----------------------------------------------------------------------------------------------------- 10 Pa 1 5.056229490709156e+00 5.056229490707198e+00 1.95843e-12 2.47855e-11 2 2.017614479032486e+00 2.017614479030100e+00 2.38609e-12 2.66942e-11 3 -2.186452033834511e-01 -2.186452033844744e-01 1.02329e-12 4.68423e-12 ----------------------------------------------------------------------------------------------------- 11 Pa 1 -1.231358771424216e+01 -1.231358771423101e+01 1.11520e-11 2.87521e-11 2 2.286602459158886e+01 2.286602459157061e+01 1.82538e-11 6.27232e-11 3 -2.777737908329843e+01 -2.777737908327410e+01 2.43325e-11 1.48042e-10 ----------------------------------------------------------------------------------------------------- 12 Pa 1 -1.907792518497055e+01 -1.907792518497635e+01 5.80158e-12 2.28795e-11 2 3.021366684738870e+00 3.021366684740657e+00 1.78746e-12 1.47899e-11 3 -1.937955020873958e+01 -1.937955020873394e+01 5.64526e-12 1.34133e-10 ----------------------------------------------------------------------------------------------------- 13 Pa 1 2.807837686758611e+00 2.807837686757903e+00 7.08322e-13 1.11249e-11 2 1.467296693849659e+00 1.467296693849800e+00 1.41664e-13 2.67373e-11 3 -2.971495554191209e+00 -2.971495554195902e+00 4.69269e-12 3.44524e-12 ----------------------------------------------------------------------------------------------------- 14 Pa 1 2.322227775469083e+00 2.322227775470357e+00 1.27409e-12 2.41949e-11 2 8.996612817642502e-02 8.996612817534425e-02 1.08077e-12 1.25087e-11 3 -2.708344112385904e+00 -2.708344112388493e+00 2.58948e-12 1.10219e-11 ----------------------------------------------------------------------------------------------------- 15 Pa 1 1.997774636254197e+00 1.997774636255364e+00 1.16640e-12 4.47273e-11 2 4.945251219165617e+00 4.945251219168275e+00 2.65832e-12 5.52980e-12 3 -5.873435394995619e+00 -5.873435394995278e+00 3.41061e-13 2.37730e-11 ----------------------------------------------------------------------------------------------------- 16 Pa 1 -2.217252575828196e+00 -2.217252575827086e+00 1.10978e-12 1.28901e-11 2 3.669016947480058e+00 3.669016947482682e+00 2.62368e-12 4.91607e-12 3 3.007504660865172e+00 3.007504660865162e+00 1.06581e-14 4.50671e-11 ----------------------------------------------------------------------------------------------------- 17 Pa 1 8.065464681626829e-01 8.065464681592198e-01 3.46312e-12 2.17585e-11 2 -1.155199137669143e+01 -1.155199137669362e+01 2.18492e-12 5.07239e-11 3 1.318755775493792e+01 1.318755775493051e+01 7.41096e-12 9.38574e-11 ----------------------------------------------------------------------------------------------------- 18 Pa 1 -8.591491636466202e+00 -8.591491636469261e+00 3.05889e-12 3.41061e-11 2 -2.408528397014429e+01 -2.408528397013058e+01 1.37064e-11 5.82535e-10 * 3 2.859029576941504e+01 2.859029576938722e+01 2.78213e-11 2.00515e-11 ----------------------------------------------------------------------------------------------------- 19 Pa 1 -9.388193663724770e+00 -9.388193663717949e+00 6.82121e-12 5.55520e-11 2 -6.194751017236228e+00 -6.194751017229126e+00 7.10187e-12 3.00693e-11 3 1.746982102404646e+00 1.746982102406506e+00 1.85962e-12 1.04121e-11 ----------------------------------------------------------------------------------------------------- 20 Pa 1 2.791082292424636e-01 2.791082292425399e-01 7.62168e-14 1.27242e-10 2 -2.097924868036285e+00 -2.097924868033560e+00 2.72493e-12 1.19820e-11 3 -2.966095102580758e-02 -2.966095102899926e-02 3.19169e-12 1.07744e-11 ----------------------------------------------------------------------------------------------------- 21 Pa 1 3.840125393459703e+00 3.840125393460108e+00 4.04121e-13 9.61178e-11 2 -6.038343050883289e+00 -6.038343050880767e+00 2.52154e-12 4.03304e-11 3 -6.218815517141386e+00 -6.218815517140414e+00 9.71667e-13 2.15925e-11 ----------------------------------------------------------------------------------------------------- 22 Pa 1 3.071428274746944e+00 3.071428274743171e+00 3.77298e-12 2.41798e-11 2 -6.177480926838873e+00 -6.177480926841866e+00 2.99316e-12 8.42881e-12 3 8.191652425669730e+00 8.191652425672233e+00 2.50289e-12 2.09948e-11 ----------------------------------------------------------------------------------------------------- 23 Pa 1 -2.615241145695850e-01 -2.615241145736163e-01 4.03133e-12 4.88498e-12 2 4.671601446401284e-01 4.671601446388339e-01 1.29452e-12 1.17986e-11 3 -9.353454761687070e-01 -9.353454761720119e-01 3.30491e-12 2.36854e-11 ----------------------------------------------------------------------------------------------------- 24 Pa 1 1.066097361139489e+01 1.066097361139242e+01 2.47447e-12 5.00080e-11 2 8.048611024375599e+00 8.048611024377417e+00 1.81721e-12 1.37312e-11 3 2.766111749307439e+00 2.766111749306573e+00 8.65974e-13 5.82219e-11 ----------------------------------------------------------------------------------------------------- 25 Pa 1 -1.149939239366279e+00 -1.149939239369020e+00 2.74158e-12 1.80600e-11 2 1.979085552472559e-01 1.979085552471301e-01 1.25872e-13 2.91696e-11 3 2.443977455675746e+00 2.443977455679359e+00 3.61267e-12 1.10121e-11 ----------------------------------------------------------------------------------------------------- 26 Pa 1 2.207640475853265e+01 2.207640475851863e+01 1.40155e-11 1.01686e-10 2 2.308084346680917e+00 2.308084346682108e+00 1.19149e-12 1.62506e-11 3 1.682397054415708e+01 1.682397054414929e+01 7.79110e-12 2.73417e-11 ----------------------------------------------------------------------------------------------------- 27 Pa 1 -4.506823761750115e+00 -4.506823761748826e+00 1.28875e-12 9.70690e-12 2 5.073596492968934e+00 5.073596492970431e+00 1.49658e-12 9.58700e-12 3 1.491299153896865e+00 1.491299153898380e+00 1.51523e-12 3.14904e-11 ----------------------------------------------------------------------------------------------------- 28 Pa 1 -2.479016928713726e+00 -2.479016928716795e+00 3.06910e-12 1.01332e-11 2 -2.688237674006898e-01 -2.688237674022628e-01 1.57308e-12 9.65957e-11 3 2.886167032748229e+00 2.886167032746109e+00 2.12008e-12 2.96820e-11 ----------------------------------------------------------------------------------------------------- 29 Pa 1 8.012989377702462e+00 8.012989377684795e+00 1.76676e-11 1.58327e-11 2 2.586282919703232e+00 2.586282919700468e+00 2.76446e-12 4.78235e-11 3 8.315595945175568e+00 8.315595945172026e+00 3.54206e-12 4.76721e-11 ----------------------------------------------------------------------------------------------------- 30 Pa 1 7.711343800342119e+00 7.711343800343242e+00 1.12266e-12 2.05038e-10 * 2 6.512206971960588e-01 6.512206971939203e-01 2.13851e-12 2.13262e-11 3 -1.012550195985650e+01 -1.012550195985781e+01 1.31273e-12 6.66773e-11 ----------------------------------------------------------------------------------------------------- 31 Pa 1 2.221145388322644e+00 2.221145388321077e+00 1.56675e-12 5.02340e-11 2 -6.115359133939492e+00 -6.115359133942963e+00 3.47100e-12 1.25482e-11 3 3.548965792059618e-01 3.548965792031025e-01 2.85932e-12 1.28723e-11 ----------------------------------------------------------------------------------------------------- 32 Pa 1 -1.216650888559697e+01 -1.216650888559301e+01 3.95950e-12 2.73026e-12 2 4.198127830506630e+00 4.198127830504573e+00 2.05702e-12 2.94187e-10 * 3 7.522349964120232e+00 7.522349964118667e+00 1.56497e-12 7.68186e-12 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 1.07606e-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 = Pb | a0 = 4.0157575607299805 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 -1.400984295218738e+01 -1.400984295219051e+01 3.13172e-12 5.30900e-11 2 -7.662891987675320e+00 -7.662891987675805e+00 4.84945e-13 1.52740e-11 3 -1.683730666263330e+01 -1.683730666263256e+01 7.31859e-13 4.94467e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 1.701322148767449e+01 1.701322148767914e+01 4.65761e-12 1.71241e-11 2 -9.196869429304428e+00 -9.196869429306387e+00 1.95932e-12 1.53548e-11 3 -2.499554775920238e+00 -2.499554775918696e+00 1.54188e-12 9.32943e-12 ----------------------------------------------------------------------------------------------------- 3 Pb 1 9.524110973806732e+00 9.524110973803007e+00 3.72502e-12 6.78622e-11 2 -7.790585780470308e-01 -7.790585780474333e-01 4.02456e-13 3.56004e-12 3 1.708316581131627e+01 1.708316581132116e+01 4.88498e-12 2.75193e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -4.082422201680292e+00 -4.082422201681490e+00 1.19726e-12 5.39035e-12 2 -4.755153531206021e+00 -4.755153531201681e+00 4.34053e-12 3.94307e-11 3 2.188389700332453e+01 2.188389700332471e+01 1.77636e-13 1.76676e-11 ----------------------------------------------------------------------------------------------------- 5 Pb 1 4.629865414910850e+00 4.629865414914756e+00 3.90532e-12 1.39408e-11 2 1.792495296427788e+00 1.792495296427956e+00 1.68754e-13 9.28391e-12 3 -3.863908800811090e+00 -3.863908800811119e+00 2.84217e-14 2.81672e-11 ----------------------------------------------------------------------------------------------------- 6 Pb 1 3.325695199586437e+00 3.325695199590626e+00 4.18865e-12 1.01346e-11 2 -7.473242405213128e+00 -7.473242405207726e+00 5.40190e-12 1.80460e-11 3 -5.745742511987919e+00 -5.745742511999424e+00 1.15055e-11 7.97673e-12 ----------------------------------------------------------------------------------------------------- 7 Pb 1 5.031925339552179e+00 5.031925339555690e+00 3.51008e-12 1.27409e-11 2 1.494710598682340e+00 1.494710598683787e+00 1.44773e-12 1.00207e-11 3 -6.086501348653629e+00 -6.086501348649296e+00 4.33253e-12 5.13722e-12 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -2.066583428448152e+01 -2.066583428448095e+01 5.71987e-13 3.57048e-11 2 -1.306115227321065e+01 -1.306115227321356e+01 2.91500e-12 3.36104e-11 3 -3.794793568633863e+00 -3.794793568635016e+00 1.15330e-12 1.36833e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 -1.244195361768382e+01 -1.244195361767851e+01 5.30598e-12 1.85203e-10 * 2 2.148246648841397e+01 2.148246648843510e+01 2.11351e-11 5.57776e-11 3 -1.195919212436275e+01 -1.195919212435988e+01 2.86349e-12 1.19886e-11 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -5.118400867386612e+00 -5.118400867388027e+00 1.41576e-12 1.71960e-11 2 3.702919260813072e+00 3.702919260814313e+00 1.24167e-12 4.89297e-12 3 1.406251597670612e+00 1.406251597673870e+00 3.25784e-12 1.57321e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 3.033723898593998e+01 3.033723898593855e+01 1.42464e-12 4.86970e-10 * 2 -2.719874170208169e+01 -2.719874170208473e+01 3.03402e-12 2.08686e-11 3 -4.822406481966965e+00 -4.822406481969482e+00 2.51710e-12 5.16716e-11 ----------------------------------------------------------------------------------------------------- 12 Pb 1 -2.413689167306171e+01 -2.413689167305888e+01 2.82441e-12 4.19043e-11 2 2.858398990355161e+01 2.858398990353703e+01 1.45768e-11 3.96128e-11 3 -7.034560220242389e+00 -7.034560220241289e+00 1.09956e-12 7.04414e-12 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -6.505649531615630e-01 -6.505649531614960e-01 6.70575e-14 9.52993e-12 2 -5.505292555000080e+00 -5.505292555002105e+00 2.02505e-12 4.57385e-11 3 1.307316799895697e+00 1.307316799894651e+00 1.04583e-12 6.68132e-13 ----------------------------------------------------------------------------------------------------- 14 Pb 1 2.136224502621719e+00 2.136224502616924e+00 4.79528e-12 2.31988e-11 2 2.500757589114255e+00 2.500757589113663e+00 5.91971e-13 1.01341e-11 3 1.354708323460195e+00 1.354708323460386e+00 1.91402e-13 1.09970e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 1.822730149438393e+01 1.822730149437250e+01 1.14362e-11 1.66871e-11 2 1.979898183162038e+01 1.979898183162169e+01 1.31095e-12 6.53984e-11 3 -3.860665560795438e+00 -3.860665560794565e+00 8.73079e-13 2.49836e-11 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -1.947808310234410e+01 -1.947808310232245e+01 2.16431e-11 2.39453e-11 2 3.738708585582009e+00 3.738708585578760e+00 3.24984e-12 1.96358e-11 3 -2.792959530027647e+01 -2.792959530028014e+01 3.66640e-12 6.65104e-11 ----------------------------------------------------------------------------------------------------- 17 Pb 1 -1.076514571376182e+01 -1.076514571376718e+01 5.35927e-12 1.04466e-10 2 -1.166207792686792e+01 -1.166207792687952e+01 1.15996e-11 1.83888e-11 3 -1.015015063112363e+00 -1.015015063112555e+00 1.91624e-13 1.61677e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 1.189803548671963e+01 1.189803548671774e+01 1.88471e-12 2.17168e-09 * 2 1.635629432887165e+01 1.635629432887157e+01 8.17124e-14 2.12026e-11 3 -7.700906672042920e+00 -7.700906672039025e+00 3.89466e-12 2.70131e-11 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -8.755217517499329e+00 -8.755217517493955e+00 5.37348e-12 1.33683e-10 2 -1.437653712945026e+01 -1.437653712944883e+01 1.42819e-12 5.46603e-11 3 5.925703792563293e+00 5.925703792562397e+00 8.95284e-13 1.92086e-11 ----------------------------------------------------------------------------------------------------- 20 Pb 1 -2.555600809888793e-01 -2.555600809804051e-01 8.47422e-12 1.40485e-11 2 -1.046160919995368e+00 -1.046160919998308e+00 2.94054e-12 2.25657e-11 3 9.149436899654776e-01 9.149436899663551e-01 8.77520e-13 3.46512e-12 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -1.349283592046492e+01 -1.349283592047299e+01 8.06821e-12 2.77893e-11 2 5.052104621965055e-02 5.052104621914818e-02 5.02369e-13 1.10204e-11 3 -1.574846258944379e+00 -1.574846258942707e+00 1.67177e-12 1.25218e-11 ----------------------------------------------------------------------------------------------------- 22 Pb 1 8.171683999863090e+00 8.171683999854343e+00 8.74678e-12 1.92433e-11 2 -3.332283585938051e+01 -3.332283585939258e+01 1.20721e-11 2.69864e-11 3 -1.684444437354905e+01 -1.684444437356866e+01 1.96110e-11 3.89946e-11 ----------------------------------------------------------------------------------------------------- 23 Pb 1 5.627412155979269e+00 5.627412155983118e+00 3.84848e-12 3.82059e-11 2 2.099089464198253e-01 2.099089464207839e-01 9.58650e-13 5.06681e-12 3 6.016964028910372e+00 6.016964028906393e+00 3.97904e-12 1.04636e-11 ----------------------------------------------------------------------------------------------------- 24 Pb 1 5.878760040195405e+00 5.878760040209625e+00 1.42197e-11 7.29550e-12 2 9.637944818648569e+00 9.637944818647549e+00 1.01963e-12 1.49498e-11 3 4.667681576262617e+00 4.667681576258425e+00 4.19220e-12 2.21764e-10 * ----------------------------------------------------------------------------------------------------- 25 Pb 1 -1.552993449503720e+01 -1.552993449504062e+01 3.42126e-12 2.70894e-11 2 -5.859248221326539e+00 -5.859248221323336e+00 3.20366e-12 4.00284e-11 3 -5.554533116595731e+00 -5.554533116589419e+00 6.31228e-12 2.54756e-11 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -2.773714363957472e+00 -2.773714363956396e+00 1.07603e-12 3.57061e-11 2 1.510249106514805e+01 1.510249106514616e+01 1.89360e-12 2.77360e-11 3 -5.126867751862399e+00 -5.126867751864390e+00 1.99130e-12 1.82254e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 1.326807776817644e+01 1.326807776817193e+01 4.50662e-12 2.69917e-11 2 -1.262973537470124e+01 -1.262973537471748e+01 1.62483e-11 5.41343e-10 * 3 2.139026540258863e+01 2.139026540261554e+01 2.69047e-11 8.32863e-11 ----------------------------------------------------------------------------------------------------- 28 Pb 1 -3.039340896963797e+00 -3.039340896963833e+00 3.59712e-14 1.85985e-12 2 3.823004873679921e+00 3.823004873677590e+00 2.33147e-12 8.35598e-12 3 7.886619544022710e-01 7.886619544014072e-01 8.63865e-13 1.68637e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -2.835940761771106e+01 -2.835940761769721e+01 1.38520e-11 1.73316e-10 * 2 -2.977068370418701e+01 -2.977068370415929e+01 2.77254e-11 1.96700e-10 * 3 -1.703900557045958e+01 -1.703900557045464e+01 4.94182e-12 7.79760e-10 * ----------------------------------------------------------------------------------------------------- 30 Pb 1 4.164875880804944e+01 4.164875880801149e+01 3.79430e-11 2.60250e-10 * 2 1.563292984321222e+01 1.563292984320803e+01 4.19575e-12 9.77014e-11 3 7.929866008980898e+00 7.929866008972651e+00 8.24762e-12 4.52687e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 1.353179597128958e+01 1.353179597128784e+01 1.74438e-12 3.49232e-11 2 2.051656026785733e+01 2.051656026785795e+01 6.28830e-13 1.48219e-11 3 2.848909226798955e+01 2.848909226801963e+01 3.00808e-11 5.70211e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 -6.694957370377686e+00 -6.694957370385406e+00 7.72005e-12 4.47109e-12 2 1.987499685338456e+01 1.987499685339293e+01 8.37019e-12 4.84413e-11 3 3.013132790552005e+01 3.013132790552495e+01 4.89919e-12 5.68079e-12 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 3.31594e-11 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 = Pd | a0 = 3.8232297897338867 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 2.614154745094629e+00 2.614154745097610e+00 2.98161e-12 7.02371e-12 2 2.406003978652472e+00 2.406003978652640e+00 1.68754e-13 1.02758e-11 3 2.738687141559754e+00 2.738687141557874e+00 1.87983e-12 1.57350e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -3.798832331931694e+01 -3.798832331931778e+01 8.38440e-13 2.33555e-11 2 1.688686932874517e+01 1.688686932874521e+01 3.90799e-14 1.22462e-11 3 -2.299244522654420e+01 -2.299244522653374e+01 1.04663e-11 2.18918e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.681383233939115e+01 -1.681383233939345e+01 2.30216e-12 6.09859e-11 2 -1.342074513909308e+01 -1.342074513910137e+01 8.28848e-12 1.41540e-11 3 3.844782316772494e+00 3.844782316761644e+00 1.08504e-11 4.36136e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -3.604731768803153e+01 -3.604731768800826e+01 2.32632e-11 2.68159e-11 2 -3.458398757283823e+01 -3.458398757281372e+01 2.45137e-11 6.67910e-11 3 -3.334962918910772e+01 -3.334962918910097e+01 6.75726e-12 2.37250e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.450435667703293e+01 1.450435667702775e+01 5.18341e-12 2.79350e-11 2 -1.833000993443810e+01 -1.833000993444526e+01 7.15517e-12 3.20028e-11 3 -2.039730442031793e+01 -2.039730442031174e+01 6.18172e-12 4.57412e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 5.099079008408971e+00 5.099079008407559e+00 1.41220e-12 7.98561e-12 2 3.402201606420690e+01 3.402201606418414e+01 2.27587e-11 1.51871e-10 3 -3.332823655833741e+01 -3.332823655832785e+01 9.55680e-12 3.45395e-11 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -8.993397837304675e-01 -8.993397837265776e-01 3.88989e-12 1.60769e-11 2 -2.927641935071539e+01 -2.927641935072509e+01 9.70246e-12 2.58165e-10 3 4.399910560297675e+01 4.399910560296809e+01 8.66152e-12 4.21636e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.558771516461345e+01 2.558771516460558e+01 7.87281e-12 8.50910e-11 2 5.271547198040322e+00 5.271547198036797e+00 3.52518e-12 1.05702e-11 3 2.357372224379924e+01 2.357372224380301e+01 3.76943e-12 7.42055e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 1.160408656018404e-02 1.160408655417685e-02 6.00719e-12 1.60977e-11 2 -1.262582924574292e+01 -1.262582924574177e+01 1.14930e-12 1.04023e-11 3 -1.324624104938778e+01 -1.324624104939169e+01 3.91509e-12 1.34733e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -2.371070928873938e+01 -2.371070928873902e+01 3.65930e-13 1.30278e-10 2 7.292617962166181e+00 7.292617962167357e+00 1.17595e-12 1.98064e-11 3 -2.502058653180794e+01 -2.502058653180995e+01 2.01439e-12 5.93978e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.623247970713621e+01 2.623247970714638e+01 1.01679e-11 4.19824e-11 2 2.019384993485369e+01 2.019384993484682e+01 6.86384e-12 9.86233e-12 3 -4.149996815578116e+00 -4.149996815576969e+00 1.14664e-12 9.94760e-13 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -4.373442155597823e+00 -4.373442155599478e+00 1.65468e-12 2.02967e-11 2 1.370196100389434e+01 1.370196100390521e+01 1.08731e-11 4.90399e-11 3 1.645909242168470e+01 1.645909242168736e+01 2.65032e-12 1.03768e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -2.834400677971635e+01 -2.834400677971806e+01 1.70886e-12 2.00515e-11 2 -3.673307929519687e+01 -3.673307929522214e+01 2.52740e-11 3.43363e-10 * 3 -1.542404113157322e+01 -1.542404113157908e+01 5.85310e-12 6.15934e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 2.842237761151109e+01 2.842237761145081e+01 6.02824e-11 2.64262e-10 2 5.419670472986272e+01 5.419670472985639e+01 6.33094e-12 2.20261e-10 3 -2.899408293640726e+01 -2.899408293641693e+01 9.67404e-12 1.58316e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 1.838232859449438e+01 1.838232859449779e+01 3.40705e-12 3.73994e-11 2 -3.456374168760801e+01 -3.456374168760009e+01 7.92255e-12 6.40206e-10 * 3 2.803249796529474e+01 2.803249796529357e+01 1.17595e-12 4.85549e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 9.217192251637771e+00 9.217192251632397e+00 5.37348e-12 5.83267e-11 2 1.597371106424178e+01 1.597371106424936e+01 7.57971e-12 4.65015e-11 3 2.402567389927252e+01 2.402567389927293e+01 4.12115e-13 9.31912e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -2.379039598589748e+00 -2.379039598590492e+00 7.44738e-13 6.95355e-12 2 -1.755056591059561e+00 -1.755056591064325e+00 4.76397e-12 1.25695e-11 3 -1.330221007734818e+00 -1.330221007739424e+00 4.60609e-12 8.45723e-12 ----------------------------------------------------------------------------------------------------- 18 Pd 1 3.310180319623616e+01 3.310180319623251e+01 3.65219e-12 3.77220e-10 * 2 -4.639190783569616e+00 -4.639190783566978e+00 2.63878e-12 2.32898e-11 3 1.987007195056859e+01 1.987007195055210e+01 1.64881e-11 6.45528e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.834806064165799e+00 1.834806064167361e+00 1.56164e-12 1.05222e-11 2 -3.698715908536415e-01 -3.698715908562577e-01 2.61619e-12 1.81644e-11 3 6.145816707741607e-01 6.145816707733570e-01 8.03690e-13 2.70182e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -8.767429634764477e+00 -8.767429634752411e+00 1.20668e-11 3.76801e-11 2 -6.327600781127801e+01 -6.327600781128235e+01 4.34142e-12 2.81581e-10 3 7.030796605819877e+01 7.030796605821685e+01 1.80762e-11 8.60183e-11 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -1.844826354376742e+01 -1.844826354375767e+01 9.74865e-12 8.79332e-11 2 -1.114642768007169e+00 -1.114642768016113e+00 8.94351e-12 4.44560e-11 3 -1.443836057075487e+01 -1.443836057076151e+01 6.64535e-12 1.56819e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -1.474137673116686e+00 -1.474137673114769e+00 1.91713e-12 3.30849e-11 2 -4.383912319784435e+00 -4.383912319787146e+00 2.71072e-12 2.80194e-11 3 6.989100412165452e+00 6.989100412168561e+00 3.10951e-12 1.19034e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 3.691027582039471e+01 3.691027582038473e+01 9.98313e-12 5.42713e-11 2 -8.333464564329088e+00 -8.333464564322561e+00 6.52634e-12 8.04867e-12 3 1.539328915475267e+01 1.539328915472873e+01 2.39382e-11 4.94218e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -2.129339554184950e+01 -2.129339554185801e+01 8.51585e-12 2.03713e-11 2 8.629021416579278e+00 8.629021416560571e+00 1.87068e-11 3.96927e-11 3 4.470765624819711e-01 4.470765624799202e-01 2.05091e-12 5.64389e-11 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.272941666448822e+01 -2.272941666448911e+01 8.95284e-13 2.91713e-11 2 8.180842928941073e+01 8.180842928941875e+01 8.02913e-12 8.18403e-11 3 -6.801264661768448e+01 -6.801264661765536e+01 2.91180e-11 1.99790e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -2.324433112969011e+01 -2.324433112971963e+01 2.95124e-11 1.09786e-10 2 1.331921933903724e+01 1.331921933904054e+01 3.30047e-12 1.97833e-11 3 -5.149336075696816e+01 -5.149336075696834e+01 1.77636e-13 4.58868e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.330652366263331e+01 1.330652366262618e+01 7.13207e-12 2.87006e-11 2 -4.495167275448265e+01 -4.495167275448667e+01 4.02167e-12 1.95875e-10 3 3.159880875223584e+01 3.159880875223304e+01 2.79954e-12 5.13474e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -2.359992541280211e+01 -2.359992541280890e+01 6.78924e-12 6.27765e-12 2 2.032527593016811e+01 2.032527593018127e+01 1.31628e-11 6.29008e-11 3 1.322376485961358e+01 1.322376485960718e+01 6.40021e-12 3.88010e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.260448478787394e+01 -1.260448478787503e+01 1.08713e-12 1.96909e-11 2 -2.649388954723602e+01 -2.649388954724736e+01 1.13438e-11 1.39963e-10 3 -1.919903259791113e+01 -1.919903259789191e+01 1.92237e-11 1.53801e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 1.064823241622018e+01 1.064823241621889e+01 1.28964e-12 5.23563e-11 2 2.207954651998422e+01 2.207954651999126e+01 7.03793e-12 4.35563e-11 3 -1.381946171072953e+01 -1.381946171072652e+01 3.00737e-12 1.41954e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.484671911024643e+01 1.484671911025160e+01 5.16387e-12 7.06279e-12 2 -8.153723768740521e+00 -8.153723768728511e+00 1.20099e-11 7.79110e-11 3 2.611056786934968e+01 2.611056786931946e+01 3.02123e-11 7.23333e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 4.199774722507964e+01 4.199774722509238e+01 1.27400e-11 1.24338e-10 2 2.689847096513016e+01 2.689847096515324e+01 2.30855e-11 2.64151e-10 3 3.796685823934360e+01 3.796685823933311e+01 1.04876e-11 1.89068e-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 = 1: |F_model - F_numer| error = ----------------------- = 5.17679e-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 = Pm | a0 = 5.473546981811523 | (Configuration in file "config-Pm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pm 1 -2.091747909647511e-01 -2.091747909625893e-01 2.16177e-12 2.05556e-11 2 -3.815755066417825e+01 -3.815755066417493e+01 3.31113e-12 2.49969e-10 3 -3.689837341553397e+01 -3.689837341552379e+01 1.01750e-11 7.80602e-11 ----------------------------------------------------------------------------------------------------- 2 Pm 1 1.271780526790066e+01 1.271780526789581e+01 4.84235e-12 1.49285e-11 2 -1.747209773571069e+01 -1.747209773571016e+01 5.29354e-13 2.33840e-11 3 -1.094452595262615e+01 -1.094452595262530e+01 8.49099e-13 2.01297e-11 ----------------------------------------------------------------------------------------------------- 3 Pm 1 2.715897526946016e+01 2.715897526945950e+01 6.57252e-13 5.09210e-11 2 -1.601176106270956e+01 -1.601176106270687e+01 2.68585e-12 1.00826e-11 3 -2.447735997693782e+01 -2.447735997692429e+01 1.35323e-11 7.34133e-11 ----------------------------------------------------------------------------------------------------- 4 Pm 1 -1.442564972025379e+01 -1.442564972024863e+01 5.16209e-12 7.71845e-11 2 5.521642770406238e+01 5.521642770404705e+01 1.53335e-11 4.06921e-10 * 3 3.827974269827413e+01 3.827974269826449e+01 9.64917e-12 9.54827e-11 ----------------------------------------------------------------------------------------------------- 5 Pm 1 -2.888998261762608e+00 -2.888998261766242e+00 3.63443e-12 5.00155e-11 2 -3.503601450305596e+00 -3.503601450309008e+00 3.41238e-12 4.57292e-11 3 -2.809156554725651e+00 -2.809156554725937e+00 2.86882e-13 2.98037e-10 ----------------------------------------------------------------------------------------------------- 6 Pm 1 4.452011144053887e+00 4.452011144054179e+00 2.92211e-13 4.74678e-11 2 1.924360732228469e-02 1.924360732186288e-02 4.21812e-13 9.08205e-12 3 -1.692107570968955e+00 -1.692107570962500e+00 6.45595e-12 1.74496e-11 ----------------------------------------------------------------------------------------------------- 7 Pm 1 2.398461195428665e+01 2.398461195428136e+01 5.29354e-12 2.91891e-11 2 -1.686529516131370e+01 -1.686529516131478e+01 1.07647e-12 3.32321e-11 3 -2.742727203311251e+01 -2.742727203311753e+01 5.01998e-12 1.88543e-11 ----------------------------------------------------------------------------------------------------- 8 Pm 1 -1.401352541678464e+01 -1.401352541679500e+01 1.03597e-11 5.12426e-11 2 -2.403730253494842e+01 -2.403730253496013e+01 1.17062e-11 6.90825e-11 3 4.095134444248954e+01 4.095134444246800e+01 2.15437e-11 1.50621e-10 ----------------------------------------------------------------------------------------------------- 9 Pm 1 -2.249045356757523e+01 -2.249045356757219e+01 3.04112e-12 1.79970e-10 2 4.848920869790529e+00 4.848920869793302e+00 2.77289e-12 1.03784e-11 3 -1.034069966468698e+01 -1.034069966468583e+01 1.15286e-12 1.30678e-10 ----------------------------------------------------------------------------------------------------- 10 Pm 1 -1.924328879002231e+01 -1.924328879003144e+01 9.12692e-12 3.26295e-10 * 2 1.048682179489044e+01 1.048682179489250e+01 2.05524e-12 4.69491e-11 3 -2.809878563157561e+01 -2.809878563157780e+01 2.19558e-12 5.46976e-11 ----------------------------------------------------------------------------------------------------- 11 Pm 1 3.015909461733476e+01 3.015909461733929e+01 4.52971e-12 4.71658e-11 2 -6.002823171725011e+00 -6.002823171748426e+00 2.34142e-11 8.86127e-11 3 1.385206981591258e+01 1.385206981590724e+01 5.34328e-12 7.99254e-11 ----------------------------------------------------------------------------------------------------- 12 Pm 1 -1.270411650578232e+00 -1.270411650574848e+00 3.38463e-12 7.40985e-11 2 1.001156402517802e+01 1.001156402517344e+01 4.57767e-12 1.32196e-11 3 -7.498858293935218e+00 -7.498858293925429e+00 9.78861e-12 4.70912e-11 ----------------------------------------------------------------------------------------------------- 13 Pm 1 -2.002841274646654e+01 -2.002841274646501e+01 1.52767e-12 8.22240e-11 2 3.135860328232540e+01 3.135860328231225e+01 1.31593e-11 1.57783e-10 3 -5.728264010827251e+01 -5.728264010832871e+01 5.62039e-11 5.44098e-10 * ----------------------------------------------------------------------------------------------------- 14 Pm 1 -1.796676975411669e+00 -1.796676975415935e+00 4.26592e-12 9.39755e-11 2 3.304204123578623e+00 3.304204123580143e+00 1.51967e-12 1.53695e-10 3 -4.005007630368057e+00 -4.005007630363225e+00 4.83258e-12 3.54721e-11 ----------------------------------------------------------------------------------------------------- 15 Pm 1 2.602399517821977e+01 2.602399517819176e+01 2.80096e-11 9.63137e-10 * 2 -1.153998325916734e+01 -1.153998325916616e+01 1.18128e-12 1.01386e-10 3 2.189116830923351e+01 2.189116830923515e+01 1.64135e-12 1.08667e-10 ----------------------------------------------------------------------------------------------------- 16 Pm 1 1.737321909789448e+01 1.737321909789200e+01 2.47624e-12 7.15588e-11 2 3.191147438033899e+00 3.191147438031734e+00 2.16538e-12 3.37961e-11 3 2.677168197519233e+01 2.677168197521294e+01 2.06057e-11 5.60654e-11 ----------------------------------------------------------------------------------------------------- 17 Pm 1 -3.244831038748089e+01 -3.244831038747948e+01 1.41398e-12 1.78176e-10 2 -1.884239504944907e+01 -1.884239504944300e+01 6.06803e-12 1.64903e-10 3 1.372230199908127e+01 1.372230199908361e+01 2.33946e-12 1.14586e-10 ----------------------------------------------------------------------------------------------------- 18 Pm 1 1.977393585288006e+01 1.977393585288626e+01 6.20304e-12 6.11173e-11 2 3.598484682020898e+00 3.598484682024690e+00 3.79208e-12 6.14158e-11 3 -1.642501976462277e+01 -1.642501976463390e+01 1.11307e-11 6.73595e-11 ----------------------------------------------------------------------------------------------------- 19 Pm 1 1.210807998195079e+01 1.210807998195019e+01 6.00409e-13 7.20828e-11 2 -6.164325705035519e+00 -6.164325705036029e+00 5.09814e-13 2.27205e-11 3 4.218547352114727e+00 4.218547352113077e+00 1.65024e-12 2.79003e-11 ----------------------------------------------------------------------------------------------------- 20 Pm 1 -2.905845250999483e+01 -2.905845251000996e+01 1.51310e-11 1.76842e-09 * 2 -7.729480812914474e+00 -7.729480812921047e+00 6.57252e-12 8.56559e-11 3 1.054327063340365e+01 1.054327063341300e+01 9.35074e-12 6.95017e-11 ----------------------------------------------------------------------------------------------------- 21 Pm 1 -2.078432995426513e+01 -2.078432995426592e+01 7.92255e-13 1.15545e-10 2 1.310747722799315e+00 1.310747722843960e+00 4.46452e-11 4.44431e-11 3 2.311537599606725e+01 2.311537599605664e+01 1.06120e-11 6.62865e-11 ----------------------------------------------------------------------------------------------------- 22 Pm 1 -2.049973332265995e-01 -2.049973332237664e-01 2.83312e-12 4.42089e-11 2 1.481277408059845e+01 1.481277408060037e+01 1.92024e-12 7.07523e-12 3 9.070370601066898e+00 9.070370601065662e+00 1.23634e-12 4.60467e-11 ----------------------------------------------------------------------------------------------------- 23 Pm 1 -3.215023640474404e+00 -3.215023640476037e+00 1.63292e-12 1.80513e-11 2 2.719958572814319e+00 2.719958572823252e+00 8.93285e-12 1.83642e-10 3 -2.194393058657281e+00 -2.194393058666015e+00 8.73479e-12 1.65201e-11 ----------------------------------------------------------------------------------------------------- 24 Pm 1 -1.271472485778856e+01 -1.271472485777675e+01 1.18074e-11 6.11884e-11 2 -2.533218885729166e+01 -2.533218885731062e+01 1.89537e-11 4.63949e-11 3 3.460528818564470e+00 3.460528818571735e+00 7.26441e-12 4.22915e-11 ----------------------------------------------------------------------------------------------------- 25 Pm 1 -3.635437213421392e+01 -3.635437213421087e+01 3.05533e-12 3.61609e-10 * 2 -3.335556484800570e+01 -3.335556484801050e+01 4.80327e-12 4.89919e-11 3 9.169210055533488e-01 9.169210055544547e-01 1.10589e-12 5.12176e-11 ----------------------------------------------------------------------------------------------------- 26 Pm 1 2.353935247174500e+01 2.353935247174664e+01 1.63425e-12 2.57145e-11 2 1.658616459306888e+01 1.658616459306500e+01 3.87956e-12 1.91587e-10 3 -2.964808787274416e+01 -2.964808787276810e+01 2.39346e-11 5.85949e-11 ----------------------------------------------------------------------------------------------------- 27 Pm 1 2.382553335602331e+01 2.382553335603882e+01 1.55076e-11 3.19460e-11 2 4.851249444560843e+00 4.851249444572464e+00 1.16209e-11 4.42935e-11 3 2.409010769102008e+01 2.409010769099734e+01 2.27409e-11 1.46962e-10 ----------------------------------------------------------------------------------------------------- 28 Pm 1 -3.018259365131901e+01 -3.018259365131459e+01 4.41958e-12 3.69766e-11 2 2.461878028474046e+01 2.461878028473499e+01 5.46763e-12 6.04814e-11 3 2.982135344211992e+01 2.982135344211540e+01 4.52260e-12 1.88304e-10 ----------------------------------------------------------------------------------------------------- 29 Pm 1 9.834078524238034e+00 9.834078524235979e+00 2.05524e-12 2.47979e-11 2 1.072229545140931e+01 1.072229545142300e+01 1.36904e-11 7.40830e-11 3 -1.942502125904217e+01 -1.942502125904260e+01 4.33431e-13 1.22746e-11 ----------------------------------------------------------------------------------------------------- 30 Pm 1 -5.682509467909238e-01 -5.682509467930713e-01 2.14750e-12 3.20507e-11 2 5.811925238733590e+00 5.811925238723052e+00 1.05373e-11 1.88862e-11 3 8.528098888973570e+00 8.528098888982617e+00 9.04699e-12 1.32147e-10 ----------------------------------------------------------------------------------------------------- 31 Pm 1 1.933001470009480e+01 1.933001470008529e+01 9.50706e-12 3.52749e-11 2 1.321391495723869e+01 1.321391495724870e+01 1.00044e-11 1.33948e-10 3 -7.407830070012847e-02 -7.407830070712326e-02 6.99479e-12 6.22569e-11 ----------------------------------------------------------------------------------------------------- 32 Pm 1 1.161693991929168e+01 1.161693991929931e+01 7.63123e-12 6.04281e-11 2 8.331142439588678e+00 8.331142439580947e+00 7.73070e-12 8.68745e-11 3 1.000850341944265e+01 1.000850341944523e+01 2.58638e-12 2.40536e-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 = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 9.44243e-11 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 = Po | a0 = 3.850738525390625 | (Configuration in file "config-Po.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Po 1 -1.811905997824077e+01 -1.811905997823203e+01 8.73968e-12 1.69788e-10 2 -9.767140241630468e+00 -9.767140241628484e+00 1.98419e-12 1.02096e-10 3 -9.102284245248516e+00 -9.102284245253163e+00 4.64695e-12 2.73381e-12 ----------------------------------------------------------------------------------------------------- 2 Po 1 6.414364026047224e+00 6.414364026046624e+00 5.99520e-13 1.26166e-11 2 3.564841338745841e+01 3.564841338745014e+01 8.27072e-12 2.14797e-11 3 -2.877546733027006e+01 -2.877546733026717e+01 2.89546e-12 1.00975e-10 ----------------------------------------------------------------------------------------------------- 3 Po 1 -4.472830563232764e+01 -4.472830563231805e+01 9.59233e-12 1.23670e-10 2 -2.564879773742465e+01 -2.564879773739855e+01 2.61018e-11 2.54339e-11 3 1.000994206271476e+02 1.000994206271524e+02 4.77485e-12 1.55211e-10 ----------------------------------------------------------------------------------------------------- 4 Po 1 -2.126919982468875e+01 -2.126919982468081e+01 7.94032e-12 1.31283e-10 2 -1.442586727355228e+01 -1.442586727355681e+01 4.53682e-12 4.82281e-11 3 -3.407223079567060e+01 -3.407223079566997e+01 6.25278e-13 7.74989e-11 ----------------------------------------------------------------------------------------------------- 5 Po 1 6.231705177780626e+01 6.231705177782936e+01 2.31068e-11 1.12067e-10 2 -9.509412948719177e+00 -9.509412948717170e+00 2.00728e-12 2.53131e-12 3 -6.932320411434567e+01 -6.932320411427048e+01 7.51896e-11 6.17462e-11 ----------------------------------------------------------------------------------------------------- 6 Po 1 5.042467821082582e+00 5.042467821081535e+00 1.04627e-12 2.39559e-11 2 2.883743353538782e+01 2.883743353539943e+01 1.16103e-11 3.69980e-11 3 -2.904420977286135e+01 -2.904420977285814e+01 3.20810e-12 4.28066e-11 ----------------------------------------------------------------------------------------------------- 7 Po 1 2.813084070391992e+01 2.813084070390663e+01 1.32836e-11 9.72804e-11 2 -5.779495631428374e+01 -5.779495631424840e+01 3.53424e-11 5.32125e-11 3 2.718551524459423e+01 2.718551524460070e+01 6.46949e-12 1.17939e-10 ----------------------------------------------------------------------------------------------------- 8 Po 1 -7.623378092119542e+01 -7.623378092116035e+01 3.50724e-11 1.38471e-10 2 3.670585473746313e+01 3.670585473746964e+01 6.50857e-12 6.30457e-10 * 3 -4.138968073510731e+01 -4.138968073510716e+01 1.49214e-13 4.15383e-11 ----------------------------------------------------------------------------------------------------- 9 Po 1 -9.522923660224761e+00 -9.522923660228864e+00 4.10338e-12 3.64846e-11 2 -7.843037730025485e+00 -7.843037730035549e+00 1.00639e-11 2.06626e-11 3 -1.349483187831490e+01 -1.349483187832128e+01 6.38067e-12 1.52767e-10 ----------------------------------------------------------------------------------------------------- 10 Po 1 1.625983897662174e+01 1.625983897662033e+01 1.40687e-12 3.21698e-11 2 3.101238807818700e+00 3.101238807823364e+00 4.66427e-12 2.85114e-11 3 -1.448945203783315e+01 -1.448945203783254e+01 6.05738e-13 1.97245e-10 ----------------------------------------------------------------------------------------------------- 11 Po 1 1.165098764965579e+02 1.165098764965782e+02 2.02647e-11 5.79234e-11 2 -9.339621172035167e+01 -9.339621172041201e+01 6.03393e-11 1.48404e-10 3 -5.982218716685188e+00 -5.982218716683892e+00 1.29585e-12 4.74643e-12 ----------------------------------------------------------------------------------------------------- 12 Po 1 -1.076596761222409e+02 -1.076596761222318e+02 9.03810e-12 5.65734e-11 2 1.110243489147244e+02 1.110243489147560e+02 3.16192e-11 3.04794e-10 3 1.300457883681162e+01 1.300457883681296e+01 1.33227e-12 2.28315e-11 ----------------------------------------------------------------------------------------------------- 13 Po 1 -1.973187770929816e+01 -1.973187770930672e+01 8.56204e-12 2.21014e-11 2 -4.769664648511407e+00 -4.769664648511701e+00 2.93987e-13 9.95808e-11 3 -1.626961617218041e+01 -1.626961617218198e+01 1.56675e-12 2.68869e-11 ----------------------------------------------------------------------------------------------------- 14 Po 1 4.283125498589818e+00 4.283125498585559e+00 4.25970e-12 2.90177e-11 2 1.634884157836261e+01 1.634884157835645e+01 6.15330e-12 7.97939e-12 3 -1.673686595634550e+01 -1.673686595633702e+01 8.48033e-12 2.68258e-10 ----------------------------------------------------------------------------------------------------- 15 Po 1 4.528288424226707e+01 4.528288424221388e+01 5.31841e-11 1.66764e-11 2 -4.672783488400793e+01 -4.672783488400044e+01 7.49623e-12 1.78915e-10 3 2.333202945086991e+01 2.333202945087194e+01 2.02149e-12 2.63043e-11 ----------------------------------------------------------------------------------------------------- 16 Po 1 -3.780267884455164e+01 -3.780267884454262e+01 9.01679e-12 9.37490e-11 2 4.426277467046700e+01 4.426277467047263e+01 5.62750e-12 1.47800e-10 3 -8.357381636823035e+00 -8.357381636826871e+00 3.83515e-12 7.64206e-11 ----------------------------------------------------------------------------------------------------- 17 Po 1 -6.846398120787479e+00 -6.846398120776335e+00 1.11440e-11 4.15552e-11 2 -5.370770078151180e+01 -5.370770078151300e+01 1.19371e-12 7.88148e-10 * 3 -3.747683959714998e+01 -3.747683959714632e+01 3.66640e-12 3.64011e-11 ----------------------------------------------------------------------------------------------------- 18 Po 1 1.066727836748276e+02 1.066727836747831e+02 4.44942e-11 3.62874e-10 2 -5.892083734496627e+00 -5.892083734497571e+00 9.43245e-13 1.99663e-11 3 -6.186585540869306e+01 -6.186585540869557e+01 2.50822e-12 4.55884e-10 ----------------------------------------------------------------------------------------------------- 19 Po 1 1.556215031607389e+01 1.556215031608458e+01 1.06883e-11 2.81268e-11 2 -1.190180782083501e+01 -1.190180782084249e+01 7.48024e-12 1.23032e-10 3 7.585260518939673e-01 7.585260518987820e-01 4.81470e-12 1.44154e-11 ----------------------------------------------------------------------------------------------------- 20 Po 1 -7.503767634734774e+01 -7.503767634733123e+01 1.65130e-11 1.70303e-10 2 4.070098945490164e+01 4.070098945496384e+01 6.22009e-11 1.28189e-10 3 1.039496190296262e+02 1.039496190297093e+02 8.30767e-11 4.05819e-10 ----------------------------------------------------------------------------------------------------- 21 Po 1 -8.592002994089020e+00 -8.592002994085437e+00 3.58291e-12 4.62030e-11 2 -1.233873248320159e+01 -1.233873248320685e+01 5.26157e-12 1.64935e-11 3 6.656977534356048e+00 6.656977534352709e+00 3.33866e-12 2.68354e-11 ----------------------------------------------------------------------------------------------------- 22 Po 1 4.888322253900196e+01 4.888322253900844e+01 6.48726e-12 5.70921e-11 2 4.932610032768923e+00 4.932610032772335e+00 3.41149e-12 2.91127e-11 3 3.973842046860357e+01 3.973842046859647e+01 7.09832e-12 2.25477e-10 ----------------------------------------------------------------------------------------------------- 23 Po 1 -1.816600807843022e-01 -1.816600807841968e-01 1.05388e-13 1.62101e-11 2 1.947546231937044e+00 1.947546231937898e+00 8.54206e-13 2.19589e-11 3 -2.057067354193473e+00 -2.057067354193618e+00 1.44329e-13 1.87677e-11 ----------------------------------------------------------------------------------------------------- 24 Po 1 -4.407392926632842e+01 -4.407392926632725e+01 1.17240e-12 1.30235e-10 2 -2.551054819707673e+01 -2.551054819706165e+01 1.50777e-11 1.40982e-10 3 -2.403846869864544e+00 -2.403846869863600e+00 9.44134e-13 1.98868e-11 ----------------------------------------------------------------------------------------------------- 25 Po 1 -3.999516176105438e+01 -3.999516176106029e+01 5.90461e-12 8.98126e-11 2 2.077798868289289e+01 2.077798868290873e+01 1.58487e-11 6.92779e-11 3 3.883256623202669e+01 3.883256623200991e+01 1.67830e-11 1.48873e-10 ----------------------------------------------------------------------------------------------------- 26 Po 1 2.094069124039065e+01 2.094069124040670e+01 1.60547e-11 1.56763e-10 2 3.410184806822019e+01 3.410184806823299e+01 1.28040e-11 1.70246e-11 3 -2.738495851815625e+01 -2.738495851815758e+01 1.33227e-12 1.33085e-11 ----------------------------------------------------------------------------------------------------- 27 Po 1 6.285048950120188e+00 6.285048950123608e+00 3.42038e-12 1.06688e-11 2 -1.574535680284096e+01 -1.574535680283598e+01 4.98090e-12 7.90727e-11 3 3.011564002438412e+01 3.011564002432641e+01 5.77103e-11 2.80441e-10 ----------------------------------------------------------------------------------------------------- 28 Po 1 -1.709439326060781e+01 -1.709439326059889e+01 8.92442e-12 1.14579e-10 2 2.351636350503033e+00 2.351636350503647e+00 6.13731e-13 1.50635e-11 3 1.268283342447204e+01 1.268283342446635e+01 5.69322e-12 2.78888e-11 ----------------------------------------------------------------------------------------------------- 29 Po 1 3.107172941143642e+00 3.107172941132109e+00 1.15339e-11 1.83347e-11 2 -3.517132330543143e+01 -3.517132330542965e+01 1.78346e-12 1.15854e-10 3 -4.121653134484861e+00 -4.121653134488075e+00 3.21432e-12 8.13767e-11 ----------------------------------------------------------------------------------------------------- 30 Po 1 9.615377120380797e+00 9.615377120381620e+00 8.22453e-13 7.96518e-12 2 4.678545121921340e+00 4.678545121921969e+00 6.28830e-13 3.30838e-11 3 -1.933736198248022e+00 -1.933736198247564e+00 4.58522e-13 1.80245e-11 ----------------------------------------------------------------------------------------------------- 31 Po 1 4.456349961623389e+01 4.456349961623190e+01 1.98952e-12 9.72449e-11 2 2.793035945515135e+01 2.793035945518324e+01 3.18856e-11 2.15937e-10 3 5.802847452655792e+00 5.802847452654737e+00 1.05516e-12 2.86293e-10 ----------------------------------------------------------------------------------------------------- 32 Po 1 -1.298167141729792e+01 -1.298167141728763e+01 1.02887e-11 2.96119e-11 2 1.680004759392252e+01 1.680004759392094e+01 1.58096e-12 4.46001e-10 3 2.212242609503397e+01 2.212242609504768e+01 1.37135e-11 2.47198e-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 = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 6.34745e-12 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 = Pr | a0 = 5.583564758300781 | (Configuration in file "config-Pr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pr 1 -1.244916554952116e+01 -1.244916554951647e+01 4.69136e-12 4.30234e-12 2 -1.289273898022300e+01 -1.289273898021680e+01 6.19593e-12 1.30882e-11 3 -1.144234062651113e+00 -1.144234062651170e+00 5.72875e-14 1.46656e-11 ----------------------------------------------------------------------------------------------------- 2 Pr 1 1.766995897804910e+01 1.766995897805576e+01 6.65423e-12 2.45599e-11 2 1.051985020720974e+01 1.051985020720408e+01 5.66125e-12 5.76712e-11 3 -1.020093294057655e+01 -1.020093294058116e+01 4.61142e-12 6.96954e-11 ----------------------------------------------------------------------------------------------------- 3 Pr 1 -1.841455756613138e+00 -1.841455756613930e+00 7.91811e-13 1.14548e-11 2 -4.647485157721609e+00 -4.647485157719315e+00 2.29328e-12 1.10969e-11 3 6.334584427115684e+00 6.334584427115304e+00 3.79252e-13 6.21281e-12 ----------------------------------------------------------------------------------------------------- 4 Pr 1 -1.056254404139941e+01 -1.056254404139091e+01 8.49987e-12 3.84208e-11 2 -1.082491352111313e+01 -1.082491352110947e+01 3.66818e-12 1.41327e-11 3 1.067918809524477e+01 1.067918809524332e+01 1.44240e-12 1.83906e-11 ----------------------------------------------------------------------------------------------------- 5 Pr 1 -4.602285520237026e+00 -4.602285520235057e+00 1.96909e-12 9.18909e-11 2 -5.318711345422051e-01 -5.318711345429994e-01 7.94254e-13 9.94427e-13 3 -7.499768754595889e+00 -7.499768754602987e+00 7.09743e-12 1.87441e-11 ----------------------------------------------------------------------------------------------------- 6 Pr 1 4.869549470715098e-01 4.869549470726743e-01 1.16457e-12 1.07026e-11 2 2.828669694354032e+00 2.828669694356730e+00 2.69873e-12 7.31992e-12 3 1.165909049897431e+00 1.165909049899170e+00 1.73861e-12 2.29112e-11 ----------------------------------------------------------------------------------------------------- 7 Pr 1 4.170846803292283e+00 4.170846803291247e+00 1.03562e-12 1.69189e-11 2 8.064219863945161e-01 8.064219863932631e-01 1.25300e-12 9.36029e-12 3 6.469611200475748e+00 6.469611200476791e+00 1.04272e-12 3.69331e-11 ----------------------------------------------------------------------------------------------------- 8 Pr 1 1.702785189471867e+01 1.702785189471798e+01 6.92779e-13 5.88791e-11 2 -4.505905866354421e+00 -4.505905866351453e+00 2.96829e-12 4.87210e-11 3 -1.203612431823075e+01 -1.203612431822750e+01 3.25606e-12 5.98988e-12 ----------------------------------------------------------------------------------------------------- 9 Pr 1 -3.586252598454697e+00 -3.586252598452995e+00 1.70264e-12 1.30691e-11 2 7.496677484181186e+00 7.496677484178980e+00 2.20624e-12 2.58993e-12 3 -8.112532792483249e+00 -8.112532792480467e+00 2.78177e-12 3.36602e-11 ----------------------------------------------------------------------------------------------------- 10 Pr 1 7.468247757240111e+00 7.468247757241445e+00 1.33316e-12 7.01483e-11 2 9.993128151642420e-01 9.993128151631518e-01 1.09013e-12 4.50240e-12 3 -1.416484083194753e+01 -1.416484083195306e+01 5.52802e-12 1.34364e-11 ----------------------------------------------------------------------------------------------------- 11 Pr 1 5.432783029734378e+00 5.432783029732325e+00 2.05347e-12 2.36628e-11 2 1.389359348046415e+01 1.389359348046687e+01 2.71960e-12 6.48530e-11 3 6.348895677202159e+00 6.348895677195062e+00 7.09655e-12 2.83054e-11 ----------------------------------------------------------------------------------------------------- 12 Pr 1 -1.104148845287139e+01 -1.104148845286410e+01 7.29372e-12 1.56941e-10 * 2 -3.661000988439916e-01 -3.661000988457025e-01 1.71085e-12 2.14287e-11 3 1.248916134356774e+01 1.248916134356300e+01 4.74110e-12 3.29283e-11 ----------------------------------------------------------------------------------------------------- 13 Pr 1 -4.316218222322057e+00 -4.316218222317581e+00 4.47553e-12 1.87290e-11 2 -1.081378219854450e+01 -1.081378219854803e+01 3.52962e-12 6.73790e-11 3 -2.180125198752794e+00 -2.180125198751639e+00 1.15419e-12 1.52496e-11 ----------------------------------------------------------------------------------------------------- 14 Pr 1 6.262448164724607e+00 6.262448164720306e+00 4.30145e-12 5.80256e-11 2 5.763656858982519e+00 5.763656858981152e+00 1.36691e-12 3.15783e-11 3 -1.385963819307443e+00 -1.385963819308189e+00 7.46736e-13 9.64695e-12 ----------------------------------------------------------------------------------------------------- 15 Pr 1 -1.976389381638868e+00 -1.976389381640419e+00 1.55054e-12 8.81606e-12 2 -6.758614174469797e+00 -6.758614174467797e+00 2.00018e-12 5.80602e-12 3 -3.393658140504237e+00 -3.393658140505905e+00 1.66711e-12 2.10556e-11 ----------------------------------------------------------------------------------------------------- 16 Pr 1 1.811644132172209e+00 1.811644132170393e+00 1.81677e-12 9.36251e-12 2 1.410195730833549e+00 1.410195730834917e+00 1.36779e-12 5.01399e-12 3 7.878429534948374e+00 7.878429534954894e+00 6.52012e-12 2.44045e-11 ----------------------------------------------------------------------------------------------------- 17 Pr 1 -2.225838269000323e-01 -2.225838268963614e-01 3.67092e-12 1.61533e-11 2 -1.089037694731867e-03 -1.089037695341214e-03 6.09347e-13 2.51318e-11 3 1.750636518255118e+00 1.750636518255476e+00 3.57270e-13 6.74518e-11 ----------------------------------------------------------------------------------------------------- 18 Pr 1 -1.561817903351649e+01 -1.561817903350948e+01 7.01128e-12 3.41061e-12 2 -8.353999118646756e+00 -8.353999118642269e+00 4.48708e-12 1.09637e-11 3 8.759772851553830e+00 8.759772851549535e+00 4.29523e-12 1.62022e-11 ----------------------------------------------------------------------------------------------------- 19 Pr 1 -4.427865836122358e-01 -4.427865836128838e-01 6.48037e-13 7.08067e-12 2 1.080031451890327e+00 1.080031451889920e+00 4.07230e-13 3.90443e-12 3 -1.772649930183622e+00 -1.772649930182154e+00 1.46838e-12 4.05231e-11 ----------------------------------------------------------------------------------------------------- 20 Pr 1 1.031325554660810e+00 1.031325554659679e+00 1.13087e-12 5.06617e-12 2 -7.925237145032225e+00 -7.925237145025370e+00 6.85585e-12 9.14531e-11 3 6.410433574761218e+00 6.410433574759892e+00 1.32605e-12 5.71720e-11 ----------------------------------------------------------------------------------------------------- 21 Pr 1 -1.086840677980975e+01 -1.086840677980638e+01 3.37685e-12 2.03446e-11 2 -1.385999662240317e+01 -1.385999662240688e+01 3.71614e-12 3.99680e-11 3 -6.039260331443487e+00 -6.039260331445952e+00 2.46470e-12 1.29345e-11 ----------------------------------------------------------------------------------------------------- 22 Pr 1 9.528564884998215e+00 9.528564884999927e+00 1.71241e-12 2.82032e-11 2 9.532096293600647e+00 9.532096293604848e+00 4.20108e-12 1.03100e-11 3 -1.159857393917894e+01 -1.159857393918087e+01 1.92557e-12 1.15548e-10 ----------------------------------------------------------------------------------------------------- 23 Pr 1 3.987704334642420e+00 3.987704334641691e+00 7.29194e-13 1.09024e-11 2 -5.771997446568734e+00 -5.771997446568723e+00 1.06581e-14 1.74243e-11 3 5.635666939198347e+00 5.635666939198440e+00 9.23706e-14 3.36513e-11 ----------------------------------------------------------------------------------------------------- 24 Pr 1 -5.052903366641598e+00 -5.052903366637235e+00 4.36273e-12 3.44524e-12 2 6.149871406522804e+00 6.149871406524659e+00 1.85540e-12 2.20499e-10 * 3 5.197226070411280e+00 5.197226070412773e+00 1.49303e-12 1.08864e-11 ----------------------------------------------------------------------------------------------------- 25 Pr 1 -1.162358919499137e+00 -1.162358919496842e+00 2.29528e-12 5.35194e-12 2 7.989765543796780e+00 7.989765543797736e+00 9.55680e-13 3.66756e-11 3 -9.725186107737004e+00 -9.725186107738203e+00 1.19904e-12 3.35127e-11 ----------------------------------------------------------------------------------------------------- 26 Pr 1 -4.057813461140848e+00 -4.057813461138560e+00 2.28795e-12 1.34026e-12 2 9.182019929328961e+00 9.182019929331505e+00 2.54374e-12 1.28217e-11 3 -1.174369352210681e+01 -1.174369352210932e+01 2.51354e-12 1.83819e-10 * ----------------------------------------------------------------------------------------------------- 27 Pr 1 -3.823613061016607e+00 -3.823613061012371e+00 4.23617e-12 2.90288e-11 2 -8.391216391866879e+00 -8.391216391866676e+00 2.02505e-13 1.88312e-11 3 1.703201733585317e+01 1.703201733582913e+01 2.40341e-11 1.26310e-10 * ----------------------------------------------------------------------------------------------------- 28 Pr 1 -2.803952728734400e+00 -2.803952728734378e+00 2.17604e-14 7.14806e-12 2 1.785231474082729e+00 1.785231474082585e+00 1.43885e-13 6.14908e-12 3 1.856252239562743e+00 1.856252239563884e+00 1.14087e-12 1.55324e-10 * ----------------------------------------------------------------------------------------------------- 29 Pr 1 1.598708463092898e+01 1.598708463090786e+01 2.11209e-11 1.50298e-11 2 5.450791740557428e+00 5.450791740566872e+00 9.44400e-12 2.44533e-11 3 -9.357815243434615e+00 -9.357815243434697e+00 8.17124e-14 3.17382e-11 ----------------------------------------------------------------------------------------------------- 30 Pr 1 9.091306055103576e-01 9.091306055067426e-01 3.61500e-12 5.75340e-12 2 4.589607008314104e+00 4.589607008310334e+00 3.77032e-12 5.08642e-11 3 1.273724503995108e+00 1.273724503983861e+00 1.12472e-11 1.84130e-11 ----------------------------------------------------------------------------------------------------- 31 Pr 1 2.785645733393216e+00 2.785645733391282e+00 1.93445e-12 3.21956e-11 2 4.480741541649235e+00 4.480741541646924e+00 2.31104e-12 1.65548e-11 3 6.583127273916150e+00 6.583127273916429e+00 2.78888e-13 6.26432e-12 ----------------------------------------------------------------------------------------------------- 32 Pr 1 -1.317941672080147e-01 -1.317941672153761e-01 7.36139e-12 4.48950e-11 2 1.686412246698189e+00 1.686412246706361e+00 8.17235e-12 2.33626e-11 3 4.490723297175172e+00 4.490723297173586e+00 1.58540e-12 2.73861e-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 = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 5.59528e-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 = Pt | a0 = 3.7407054901123047 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.213196334933158e+00 -1.213196334924663e+00 8.49543e-12 1.60498e-11 2 -7.044572192553227e+01 -7.044572192555282e+01 2.05489e-11 5.56071e-11 3 -6.173678683022506e+01 -6.173678683012316e+01 1.01906e-10 2.35055e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 1.175584447060899e+02 1.175584447060569e+02 3.29976e-11 3.88354e-10 2 -1.121910982184060e+02 -1.121910982184833e+02 7.73213e-11 2.29917e-10 3 -9.393173284114565e+01 -9.393173284107615e+01 6.94911e-11 1.22540e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.260322034778985e+00 -3.260322034779709e+00 7.24310e-13 1.94467e-11 2 -3.968295772951686e+01 -3.968295772950122e+01 1.56462e-11 9.37987e-11 3 -5.783965289323937e+01 -5.783965289322018e+01 1.91847e-11 1.88571e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.154163906419873e+01 -5.154163906420280e+01 4.07141e-12 2.07422e-10 2 6.068576621660195e+01 6.068576621659711e+01 4.83880e-12 5.91776e-10 3 1.177175970470051e+02 1.177175970471126e+02 1.07462e-10 2.63611e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -1.407127906963774e+01 -1.407127906963092e+01 6.82476e-12 3.48575e-11 2 1.299957015046302e+00 1.299957015038349e+00 7.95253e-12 3.21354e-11 3 -1.062341471108148e+01 -1.062341471108837e+01 6.89404e-12 1.81331e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 1.575627872362653e+02 1.575627872362460e+02 1.93268e-11 5.49562e-10 2 -1.402331205529283e+02 -1.402331205529753e+02 4.70664e-11 2.58353e-11 3 -1.286602988983684e+02 -1.286602988983090e+02 5.93730e-11 1.57598e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 9.571861257364127e+00 9.571861257374039e+00 9.91207e-12 1.71756e-11 2 -2.537076465715828e+01 -2.537076465715689e+01 1.38911e-12 1.09232e-10 3 2.781334720669594e+01 2.781334720669415e+01 1.78346e-12 5.58096e-11 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.491202776114811e+01 -4.491202776114721e+01 9.02389e-13 3.73014e-10 2 -1.750662540201325e+02 -1.750662540201737e+02 4.12399e-11 3.94721e-10 3 1.658501731516922e+02 1.658501731517023e+02 1.01181e-11 1.63737e-10 ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.335538576549934e+02 -1.335538576551003e+02 1.06837e-10 1.33932e-09 * 2 5.993233471083683e+01 5.993233471086046e+01 2.36327e-11 2.16943e-10 3 -4.710842451087768e+01 -4.710842451087506e+01 2.61480e-12 8.06111e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.350482857439604e+01 2.350482857438592e+01 1.01181e-11 8.44729e-11 2 3.564936515158578e+01 3.564936515159372e+01 7.93676e-12 8.82849e-11 3 -4.859434323154481e+01 -4.859434323157488e+01 3.00631e-11 3.85754e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -1.525149885836308e+02 -1.525149885836674e+02 3.65787e-11 3.01270e-10 2 -9.052183516480342e+01 -9.052183516480270e+01 7.24754e-13 7.34985e-11 3 7.866858769297336e+01 7.866858769315616e+01 1.82794e-10 3.11658e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -6.474203656685309e+01 -6.474203656689848e+01 4.53895e-11 1.52482e-10 2 2.193867905752170e+01 2.193867905751920e+01 2.50466e-12 3.31575e-11 3 -6.792846879136031e+00 -6.792846879135584e+00 4.47642e-13 1.88898e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -8.438118697224844e+01 -8.438118697222656e+01 2.18847e-11 1.20906e-10 2 2.025116799072344e+02 2.025116799071828e+02 5.16138e-11 4.93978e-09 * 3 -1.933461767687991e+02 -1.933461767688019e+02 2.81375e-12 8.33296e-10 * ----------------------------------------------------------------------------------------------------- 14 Pt 1 2.490094982957485e+01 2.490094982957457e+01 2.77112e-13 6.90292e-11 2 7.354597444947642e+00 7.354597444949855e+00 2.21245e-12 8.53451e-12 3 -1.609892783185960e+01 -1.609892783185144e+01 8.16058e-12 4.41354e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.278039285992566e+01 3.278039285994797e+01 2.23110e-11 1.02148e-10 2 2.070001325694803e+02 2.070001325694735e+02 6.79279e-12 3.04965e-09 * 3 -4.275101613939616e+01 -4.275101613939641e+01 2.55795e-13 1.00542e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.054603247586702e+02 1.054603247586643e+02 5.96856e-12 5.28587e-10 2 1.492216849798631e+02 1.492216849799857e+02 1.22583e-10 2.33911e-10 3 4.523326600666999e+01 4.523326600666498e+01 5.01643e-12 9.82041e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 -1.012562320618403e+02 -1.012562320618512e+02 1.08713e-11 3.67777e-11 2 -1.488878148899206e+02 -1.488878148898884e+02 3.21734e-11 2.46700e-11 3 -5.810872620258896e+01 -5.810872620256432e+01 2.46416e-11 5.76541e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 6.204096455485504e+01 6.204096455485906e+01 4.02167e-12 4.36842e-11 2 1.399267617472331e+02 1.399267617472917e+02 5.85487e-11 1.03711e-09 * 3 -2.334456794231701e+01 -2.334456794230921e+01 7.79821e-12 2.11919e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -4.662450594100430e+01 -4.662450594100716e+01 2.86349e-12 8.87468e-12 2 -4.853207069506303e+01 -4.853207069503338e+01 2.96581e-11 1.05558e-10 3 5.571030465203864e+01 5.571030465203486e+01 3.78009e-12 5.14433e-12 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.001433238062093e+01 -2.001433238063650e+01 1.55680e-11 8.13394e-11 2 5.241595710837246e+01 5.241595710841104e+01 3.85825e-11 2.39247e-10 3 7.662583667001689e+01 7.662583667002977e+01 1.28750e-11 3.54930e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 5.861368502458296e+01 5.861368502456369e+01 1.92699e-11 6.07940e-11 2 -5.900971466320611e+01 -5.900971466321729e+01 1.11768e-11 8.91589e-11 3 -8.055631293817696e+01 -8.055631293818151e+01 4.54747e-12 6.80984e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.235933011740723e+00 9.235933011735877e+00 4.84590e-12 2.11307e-10 2 -1.283567708525651e+02 -1.283567708525277e+02 3.73461e-11 1.36424e-10 3 1.410904292096241e+02 1.410904292095124e+02 1.11726e-10 5.81451e-10 ----------------------------------------------------------------------------------------------------- 23 Pt 1 2.239944367831863e+01 2.239944367833177e+01 1.31379e-11 9.90248e-11 2 -6.943328095281501e+00 -6.943328095275807e+00 5.69411e-12 3.38138e-11 3 6.343474919398016e+00 6.343474919400384e+00 2.36788e-12 8.34985e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 4.314433099923647e+01 4.314433099925079e+01 1.43174e-11 2.00160e-10 2 9.278665326932973e+01 9.278665326933518e+01 5.44276e-12 2.86889e-10 3 8.002432051217336e+01 8.002432051218054e+01 7.17648e-12 1.60625e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.359105492938635e+01 1.359105492937067e+01 1.56746e-11 3.96625e-11 2 -1.136561164819023e+02 -1.136561164819111e+02 8.78231e-12 1.16799e-10 3 -1.081455340197278e+02 -1.081455340197529e+02 2.50537e-11 4.58442e-11 ----------------------------------------------------------------------------------------------------- 26 Pt 1 5.606300589253248e+01 5.606300589249870e+01 3.37792e-11 1.40382e-10 2 6.294145638696631e+00 6.294145638695666e+00 9.65450e-13 4.43023e-12 3 4.605022876133746e+01 4.605022876132116e+01 1.62999e-11 5.40211e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -6.298806022227673e+01 -6.298806022219798e+01 7.87495e-11 4.37986e-10 2 -3.506660923971720e+01 -3.506660923968388e+01 3.33173e-11 1.19719e-10 3 1.900645876751474e+01 1.900645876750414e+01 1.06049e-11 6.81055e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -7.290499823722586e+00 -7.290499823714229e+00 8.35687e-12 3.00728e-11 2 1.040738754177672e+02 1.040738754178272e+02 5.99698e-11 1.74438e-10 3 1.033959128627641e+02 1.033959128626708e+02 9.33227e-11 5.36787e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 2.698010058804018e+01 2.698010058803278e+01 7.40030e-12 6.15010e-11 2 2.313588553350723e+01 2.313588553351254e+01 5.30775e-12 2.01119e-11 3 3.681957581561533e+01 3.681957581561269e+01 2.63611e-12 1.98362e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 2.287809281433318e+01 2.287809281432177e+01 1.14078e-11 4.92371e-11 2 -5.167301318419708e+00 -5.167301318419510e+00 1.97176e-13 1.53388e-11 3 -3.387373026033406e+01 -3.387373026033988e+01 5.81935e-12 5.46763e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -4.715874296901154e+00 -4.715874296900736e+00 4.17444e-13 2.08562e-11 2 -7.029236970243538e+00 -7.029236970238300e+00 5.23759e-12 3.48255e-11 3 -6.646961475835882e+00 -6.646961475834154e+00 1.72840e-12 4.32738e-11 ----------------------------------------------------------------------------------------------------- 32 Pt 1 6.793838053476559e+00 6.793838053477184e+00 6.24389e-13 5.75859e-11 2 4.193323970677217e+01 4.193323970677627e+01 4.09983e-12 2.15977e-10 3 1.780994109913472e+01 1.780994109913972e+01 5.00577e-12 3.17307e-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 = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 7.00252e-12 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 = Pu | a0 = 5.143477439880371 | (Configuration in file "config-Pu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pu 1 -4.827267133364363e+00 -4.827267133367608e+00 3.24540e-12 3.56968e-11 2 -4.197503345639777e+00 -4.197503345635428e+00 4.34941e-12 1.07061e-11 3 -2.680638853547435e-01 -2.680638853552187e-01 4.75175e-13 8.75910e-13 ----------------------------------------------------------------------------------------------------- 2 Pu 1 4.485859406777582e+00 4.485859406777704e+00 1.21680e-13 3.28315e-11 2 5.894089729792908e+00 5.894089729791774e+00 1.13420e-12 7.92078e-12 3 -1.839233019420583e+00 -1.839233019419335e+00 1.24789e-12 7.58127e-12 ----------------------------------------------------------------------------------------------------- 3 Pu 1 -2.515339907184586e+00 -2.515339907182344e+00 2.24176e-12 2.49489e-12 2 -3.212885336040409e+00 -3.212885336041433e+00 1.02451e-12 1.26379e-11 3 -1.187466671612312e+00 -1.187466671611697e+00 6.14842e-13 7.29061e-12 ----------------------------------------------------------------------------------------------------- 4 Pu 1 -2.881737010088480e+00 -2.881737010087342e+00 1.13731e-12 2.83018e-11 2 -1.188159839548296e+00 -1.188159839549626e+00 1.33005e-12 5.46674e-12 3 -3.451752001656980e+00 -3.451752001653441e+00 3.53850e-12 1.81917e-11 ----------------------------------------------------------------------------------------------------- 5 Pu 1 -3.781799082497958e+00 -3.781799082498964e+00 1.00586e-12 1.74927e-12 2 -2.230277193056881e+00 -2.230277193056826e+00 5.55112e-14 1.11755e-11 3 -5.836521156033611e-01 -5.836521156028214e-01 5.39679e-13 4.25404e-12 ----------------------------------------------------------------------------------------------------- 6 Pu 1 1.955234149304128e+00 1.955234149300046e+00 4.08207e-12 4.62674e-12 2 2.800157792741713e+00 2.800157792743157e+00 1.44418e-12 1.69371e-11 3 -1.207985579045590e+00 -1.207985579045432e+00 1.58540e-13 7.53952e-12 ----------------------------------------------------------------------------------------------------- 7 Pu 1 5.252998449560776e-01 5.252998449557857e-01 2.91878e-13 1.35258e-12 2 -4.200477113378317e-02 -4.200477113370351e-02 7.96585e-14 1.78766e-10 * 3 2.062166843069797e+00 2.062166843066658e+00 3.13927e-12 9.48175e-12 ----------------------------------------------------------------------------------------------------- 8 Pu 1 3.671669592526277e+00 3.671669592526331e+00 5.32907e-14 1.07070e-11 2 -1.287983953953485e+00 -1.287983953952959e+00 5.25135e-13 8.24185e-12 3 -1.927503826670096e+00 -1.927503826670137e+00 4.01901e-14 1.41176e-11 ----------------------------------------------------------------------------------------------------- 9 Pu 1 -1.086736981403012e+00 -1.086736981402893e+00 1.19460e-13 3.94507e-12 2 -1.458286371865079e+00 -1.458286371865300e+00 2.21378e-13 4.34888e-11 3 -2.509377149135434e+00 -2.509377149135870e+00 4.35652e-13 7.83906e-12 ----------------------------------------------------------------------------------------------------- 10 Pu 1 -8.291964599683360e-01 -8.291964599691420e-01 8.06022e-13 1.45042e-11 2 3.628285684097822e+00 3.628285684101119e+00 3.29692e-12 2.08775e-11 3 -3.748482883629792e+00 -3.748482883626161e+00 3.63087e-12 1.45621e-11 ----------------------------------------------------------------------------------------------------- 11 Pu 1 -5.470508125495763e+00 -5.470508125494780e+00 9.82325e-13 1.61631e-11 2 -5.219150898831679e+00 -5.219150898830606e+00 1.07292e-12 2.65379e-11 3 7.946447706049575e+00 7.946447706050230e+00 6.54587e-13 7.18359e-12 ----------------------------------------------------------------------------------------------------- 12 Pu 1 -1.758082956645468e+00 -1.758082956654684e+00 9.21641e-12 1.48757e-11 2 7.692843945199466e+00 7.692843945191946e+00 7.52021e-12 2.23128e-10 * 3 -4.532428070710170e+00 -4.532428070706714e+00 3.45590e-12 2.21387e-11 ----------------------------------------------------------------------------------------------------- 13 Pu 1 4.074810717448214e+00 4.074810717446884e+00 1.32960e-12 3.09806e-11 2 -2.365626703266155e+00 -2.365626703265086e+00 1.06981e-12 6.51923e-12 3 -8.317084506643836e+00 -8.317084506641249e+00 2.58638e-12 5.25695e-11 * ----------------------------------------------------------------------------------------------------- 14 Pu 1 8.681945759479686e-01 8.681945759492700e-01 1.30140e-12 1.42684e-11 2 1.779350724412676e+00 1.779350724414395e+00 1.71929e-12 3.78919e-12 3 -1.950301272441641e+00 -1.950301272442446e+00 8.05356e-13 1.00862e-11 ----------------------------------------------------------------------------------------------------- 15 Pu 1 1.049211493532459e+00 1.049211493532265e+00 1.94955e-13 1.54277e-12 2 -1.320615788536509e+00 -1.320615788537156e+00 6.47038e-13 1.57128e-11 3 3.533987333101428e+00 3.533987333104896e+00 3.46789e-12 9.80771e-12 ----------------------------------------------------------------------------------------------------- 16 Pu 1 2.012564751300059e+00 2.012564751299978e+00 8.08242e-14 5.86553e-12 2 3.103074781188891e+00 3.103074781189012e+00 1.21680e-13 6.40910e-12 3 2.147953709970339e+00 2.147953709968911e+00 1.42863e-12 2.50200e-12 ----------------------------------------------------------------------------------------------------- 17 Pu 1 -2.269764146692955e+00 -2.269764146692508e+00 4.47198e-13 1.03575e-11 2 -2.617008003264206e+00 -2.617008003262923e+00 1.28253e-12 1.46136e-11 3 -2.655387277885293e+00 -2.655387277877496e+00 7.79732e-12 1.61973e-11 ----------------------------------------------------------------------------------------------------- 18 Pu 1 1.735630474019662e+00 1.735630474018956e+00 7.05214e-13 2.14628e-12 2 5.295273488426635e-01 5.295273488422884e-01 3.75144e-13 6.72551e-12 3 4.706491395930122e+00 4.706491395924791e+00 5.33085e-12 3.92628e-11 ----------------------------------------------------------------------------------------------------- 19 Pu 1 3.037182889838471e+00 3.037182889836926e+00 1.54499e-12 1.65743e-11 2 -1.995934433778171e+00 -1.995934433777346e+00 8.24674e-13 2.12874e-12 3 1.035143599056382e+00 1.035143599056730e+00 3.47500e-13 7.71605e-13 ----------------------------------------------------------------------------------------------------- 20 Pu 1 -2.604732539519409e+00 -2.604732539518190e+00 1.21947e-12 1.17049e-11 2 2.648327756097112e+00 2.648327756098562e+00 1.44995e-12 1.02554e-11 3 1.309581676757951e+00 1.309581676758637e+00 6.86118e-13 2.79399e-12 ----------------------------------------------------------------------------------------------------- 21 Pu 1 1.820451211476566e+00 1.820451211475650e+00 9.16156e-13 7.38809e-12 2 -2.339278659012265e-01 -2.339278659006136e-01 6.12926e-13 1.54776e-12 3 2.440177810193978e+00 2.440177810191019e+00 2.95852e-12 2.04547e-12 ----------------------------------------------------------------------------------------------------- 22 Pu 1 4.157345715588461e-02 4.157345715584451e-02 4.01068e-14 1.03443e-11 2 8.838953496059506e-01 8.838953496067490e-01 7.98361e-13 6.36013e-12 3 -3.209967690812888e+00 -3.209967690812194e+00 6.93667e-13 3.57225e-12 ----------------------------------------------------------------------------------------------------- 23 Pu 1 7.725681824610383e-01 7.725681824618520e-01 8.13682e-13 1.90312e-11 2 -2.055881608634679e+00 -2.055881608635998e+00 1.31939e-12 7.17653e-11 * 3 9.777343184970551e-01 9.777343184957893e-01 1.26577e-12 4.30556e-12 ----------------------------------------------------------------------------------------------------- 24 Pu 1 -1.796873365743569e+00 -1.796873365743441e+00 1.27676e-13 1.09015e-11 2 1.605315160347304e+00 1.605315160347184e+00 1.19460e-13 5.39702e-11 * 3 -3.851045810103200e-01 -3.851045810108164e-01 4.96381e-13 1.27692e-11 ----------------------------------------------------------------------------------------------------- 25 Pu 1 -8.143417839582863e-01 -8.143417839562376e-01 2.04869e-12 9.48412e-11 * 2 -5.389745354028947e+00 -5.389745354032334e+00 3.38662e-12 2.42458e-10 * 3 5.742487190671955e+00 5.742487190669326e+00 2.62901e-12 2.15366e-11 ----------------------------------------------------------------------------------------------------- 26 Pu 1 -5.271883411807363e-01 -5.271883411793615e-01 1.37479e-12 1.04012e-11 2 1.641715717143872e+00 1.641715717142320e+00 1.55187e-12 1.57963e-12 3 1.792741950393037e+00 1.792741950390486e+00 2.55151e-12 8.48455e-12 ----------------------------------------------------------------------------------------------------- 27 Pu 1 4.595575379895779e+00 4.595575379893793e+00 1.98597e-12 3.41576e-11 2 -2.699743765762753e+00 -2.699743765762249e+00 5.04041e-13 2.22626e-11 3 1.214496834183958e+00 1.214496834182160e+00 1.79790e-12 6.19504e-12 ----------------------------------------------------------------------------------------------------- 28 Pu 1 -2.699365302972518e+00 -2.699365302973199e+00 6.80345e-13 3.07567e-11 2 3.610094989874467e+00 3.610094989869888e+00 4.57989e-12 2.08509e-11 3 6.537439491918210e-01 6.537439491923580e-01 5.37015e-13 7.24154e-12 ----------------------------------------------------------------------------------------------------- 29 Pu 1 2.707202723717044e+00 2.707202723713929e+00 3.11529e-12 5.15188e-12 2 5.825373779326728e-01 5.825373779300765e-01 2.59626e-12 5.75884e-12 3 1.036506401040106e+00 1.036506401039236e+00 8.69749e-13 8.04712e-12 ----------------------------------------------------------------------------------------------------- 30 Pu 1 3.428533711378909e-01 3.428533711358336e-01 2.05735e-12 7.29627e-12 2 1.165145049822288e-01 1.165145049817432e-01 4.85542e-13 8.34874e-13 3 7.375062172678429e-01 7.375062172679249e-01 8.19345e-14 7.57494e-12 ----------------------------------------------------------------------------------------------------- 31 Pu 1 1.615615433811956e-02 1.615615433992117e-02 1.80161e-12 6.48910e-12 2 1.244181326814974e+00 1.244181326815092e+00 1.17684e-13 1.39959e-11 3 7.992170556323074e-01 7.992170556319972e-01 3.10196e-13 1.57111e-11 ----------------------------------------------------------------------------------------------------- 32 Pu 1 1.508947608822190e-01 1.508947608802569e-01 1.96218e-12 8.21954e-13 2 -2.451769558326825e-01 -2.451769558326960e-01 1.34615e-14 6.31842e-12 3 -3.625934593746272e-01 -3.625934593744759e-01 1.51268e-13 4.63712e-12 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 1.11512e-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 = Ra | a0 = 6.078653335571289 | (Configuration in file "config-Ra.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ra 1 -3.887778591374154e+00 -3.887778591375296e+00 1.14131e-12 1.05649e-11 2 -5.162710363244627e+00 -5.162710363244877e+00 2.50466e-13 1.70628e-11 3 -3.534096754718380e+00 -3.534096754717685e+00 6.95000e-13 2.95914e-11 ----------------------------------------------------------------------------------------------------- 2 Ra 1 1.261429812560007e+01 1.261429812560226e+01 2.19558e-12 1.75255e-11 2 -7.792617194426878e+00 -7.792617194424341e+00 2.53753e-12 2.69376e-11 3 -1.246541867306452e+01 -1.246541867306137e+01 3.15126e-12 3.65503e-11 ----------------------------------------------------------------------------------------------------- 3 Ra 1 -1.081180183511899e+01 -1.081180183510997e+01 9.01146e-12 2.63825e-11 2 -4.789722359550616e+00 -4.789722359550185e+00 4.31655e-13 2.61835e-12 3 1.435763432945538e+01 1.435763432946377e+01 8.38973e-12 4.92122e-11 ----------------------------------------------------------------------------------------------------- 4 Ra 1 -1.084832077859676e+01 -1.084832077859073e+01 6.02896e-12 2.79368e-11 2 -5.529871920949078e+00 -5.529871920950513e+00 1.43530e-12 4.59366e-12 3 1.102918841825429e+01 1.102918841824813e+01 6.15685e-12 4.62013e-11 ----------------------------------------------------------------------------------------------------- 5 Ra 1 2.824237313874504e+00 2.824237313876025e+00 1.52145e-12 5.90017e-12 2 -3.880225234561661e+00 -3.880225234560495e+00 1.16662e-12 2.59348e-11 3 -1.402783906061197e+01 -1.402783906061339e+01 1.42109e-12 8.69242e-11 ----------------------------------------------------------------------------------------------------- 6 Ra 1 4.565150418702244e+00 4.565150418702086e+00 1.57208e-13 1.11955e-11 2 8.658633298703871e+00 8.658633298695227e+00 8.64375e-12 1.89679e-11 3 -3.684814575282192e+00 -3.684814575282341e+00 1.48770e-13 2.04809e-10 * ----------------------------------------------------------------------------------------------------- 7 Ra 1 4.250878105905635e+00 4.250878105907386e+00 1.75149e-12 3.38689e-11 2 -5.859028027221176e+00 -5.859028027220623e+00 5.53335e-13 1.75184e-11 3 8.561413663307736e+00 8.561413663310610e+00 2.87415e-12 3.60778e-11 ----------------------------------------------------------------------------------------------------- 8 Ra 1 -4.507532081867438e+00 -4.507532081867382e+00 5.59552e-14 1.26956e-11 2 1.164500400749923e+00 1.164500400751336e+00 1.41265e-12 9.44995e-11 3 -1.322244403019790e+01 -1.322244403020097e+01 3.06954e-12 6.44498e-11 ----------------------------------------------------------------------------------------------------- 9 Ra 1 -1.811392002965848e+01 -1.811392002965590e+01 2.57927e-12 3.37934e-11 2 8.533576259379045e+00 8.533576259379220e+00 1.75859e-13 2.73790e-11 3 -1.371053695595040e+01 -1.371053695594701e+01 3.39107e-12 1.91722e-11 ----------------------------------------------------------------------------------------------------- 10 Ra 1 4.048430002388616e+00 4.048430002393065e+00 4.44889e-12 2.16334e-11 2 7.080253819626261e+00 7.080253819626262e+00 8.88178e-16 2.04805e-11 3 -1.045235110461526e+01 -1.045235110461766e+01 2.39986e-12 3.90781e-11 ----------------------------------------------------------------------------------------------------- 11 Ra 1 4.849242372017150e+00 4.849242372016279e+00 8.70415e-13 5.94191e-12 2 -1.589707620086675e+00 -1.589707620084109e+00 2.56573e-12 1.27616e-11 3 2.262327592226294e+01 2.262327592226260e+01 3.33955e-13 1.08404e-10 ----------------------------------------------------------------------------------------------------- 12 Ra 1 -4.361400336340540e+00 -4.361400336337433e+00 3.10685e-12 3.30580e-12 2 3.888015669206487e-01 3.888015669183235e-01 2.32520e-12 1.97450e-10 * 3 6.266532215072157e+00 6.266532215066138e+00 6.01919e-12 2.32339e-11 ----------------------------------------------------------------------------------------------------- 13 Ra 1 7.449888944303482e+00 7.449888944297395e+00 6.08757e-12 2.20064e-11 2 2.378401736978997e+00 2.378401736977578e+00 1.41842e-12 1.81268e-11 3 -6.591169848130781e+00 -6.591169848120157e+00 1.06235e-11 1.57439e-11 ----------------------------------------------------------------------------------------------------- 14 Ra 1 -1.974268303894485e+00 -1.974268303894969e+00 4.83835e-13 3.29541e-11 2 1.523829613744478e+00 1.523829613742139e+00 2.33857e-12 2.70868e-11 3 -1.352882115621385e+00 -1.352882115624087e+00 2.70206e-12 1.33940e-11 ----------------------------------------------------------------------------------------------------- 15 Ra 1 2.685853704895619e+00 2.685853704895731e+00 1.12355e-13 7.44294e-13 2 -2.879428728197551e+00 -2.879428728199205e+00 1.65379e-12 7.62368e-12 3 3.151120567651981e+00 3.151120567646320e+00 5.66036e-12 6.71418e-12 ----------------------------------------------------------------------------------------------------- 16 Ra 1 7.388836295060665e+00 7.388836295061200e+00 5.34683e-13 2.72617e-11 2 2.949549180540503e+01 2.949549180542457e+01 1.95364e-11 1.40631e-10 * 3 -2.134522903917238e+01 -2.134522903918727e+01 1.48823e-11 1.41007e-10 * ----------------------------------------------------------------------------------------------------- 17 Ra 1 1.984534007590400e+00 1.984534007591070e+00 6.70353e-13 8.01759e-12 2 4.580509890448893e-01 4.580509890474489e-01 2.55956e-12 8.37935e-12 3 1.344181203353924e+00 1.344181203353167e+00 7.56728e-13 1.01543e-11 ----------------------------------------------------------------------------------------------------- 18 Ra 1 -1.112875359402751e+01 -1.112875359402650e+01 1.01430e-12 7.18448e-11 2 -5.911644527401580e+00 -5.911644527405883e+00 4.30322e-12 2.12870e-11 3 -1.369764698645840e+01 -1.369764698645963e+01 1.22746e-12 2.52900e-11 ----------------------------------------------------------------------------------------------------- 19 Ra 1 -1.395388775709502e+00 -1.395388775707386e+00 2.11631e-12 1.42291e-11 2 -5.165887690115053e+00 -5.165887690106516e+00 8.53628e-12 6.16369e-11 3 1.706714988250022e+00 1.706714988251299e+00 1.27653e-12 2.08551e-11 ----------------------------------------------------------------------------------------------------- 20 Ra 1 -8.760279007019605e+00 -8.760279007021335e+00 1.73017e-12 3.04183e-11 2 -7.283514250114166e+00 -7.283514250117323e+00 3.15659e-12 3.77991e-11 3 3.584892870442885e+00 3.584892870452631e+00 9.74598e-12 2.38778e-11 ----------------------------------------------------------------------------------------------------- 21 Ra 1 6.554232442577843e+00 6.554232442573781e+00 4.06164e-12 1.98532e-10 * 2 -1.236516965445742e+01 -1.236516965444720e+01 1.02212e-11 8.86988e-11 3 8.651860616886395e-01 8.651860616928092e-01 4.16966e-12 7.16649e-12 ----------------------------------------------------------------------------------------------------- 22 Ra 1 7.721357425226312e+00 7.721357425215557e+00 1.07550e-11 2.95435e-11 2 6.467417968540390e+00 6.467417968538162e+00 2.22844e-12 2.88800e-11 3 -5.310090357464121e+00 -5.310090357460607e+00 3.51452e-12 3.43423e-11 ----------------------------------------------------------------------------------------------------- 23 Ra 1 -3.239471294942167e-01 -3.239471294954472e-01 1.23057e-12 1.69679e-11 2 -5.394131718245248e+00 -5.394131718246299e+00 1.05072e-12 1.51879e-11 3 5.749377624961792e+00 5.749377624962691e+00 8.99725e-13 1.47597e-11 ----------------------------------------------------------------------------------------------------- 24 Ra 1 1.130344006528654e+01 1.130344006528823e+01 1.69642e-12 7.94866e-11 2 -2.741491101285630e+00 -2.741491101289887e+00 4.25793e-12 9.87699e-12 3 6.574766890099628e+00 6.574766890102263e+00 2.63523e-12 4.72520e-11 ----------------------------------------------------------------------------------------------------- 25 Ra 1 -7.448323133812585e+00 -7.448323133811780e+00 8.05578e-13 2.19114e-11 2 -2.888853412873983e+00 -2.888853412866766e+00 7.21645e-12 2.79625e-11 3 -1.726931114863057e+01 -1.726931114862563e+01 4.94538e-12 7.37792e-11 ----------------------------------------------------------------------------------------------------- 26 Ra 1 4.037803723016592e+00 4.037803723015922e+00 6.69687e-13 1.29079e-11 2 5.823206105416414e+00 5.823206105422915e+00 6.50058e-12 1.27764e-11 3 -6.764063261461430e+00 -6.764063261460654e+00 7.75380e-13 1.88054e-11 ----------------------------------------------------------------------------------------------------- 27 Ra 1 7.385889536003974e+00 7.385889536010813e+00 6.83897e-12 1.44551e-11 2 1.763836955987264e+01 1.763836955986324e+01 9.40403e-12 4.41531e-11 3 1.836729442231429e+01 1.836729442232116e+01 6.86384e-12 4.89244e-11 ----------------------------------------------------------------------------------------------------- 28 Ra 1 -7.106629112732524e+00 -7.106629112727804e+00 4.71978e-12 5.61862e-12 2 8.321133143013345e+00 8.321133143014151e+00 8.06466e-13 3.40972e-11 3 1.216342817745180e+01 1.216342817745311e+01 1.31628e-12 4.08384e-11 ----------------------------------------------------------------------------------------------------- 29 Ra 1 -6.742253160886320e+00 -6.742253160886719e+00 3.98792e-13 8.51852e-12 2 -2.844082022821257e+01 -2.844082022819279e+01 1.97709e-11 6.92637e-10 * 3 2.624811902055895e+01 2.624811902056923e+01 1.02851e-11 1.82883e-10 * ----------------------------------------------------------------------------------------------------- 30 Ra 1 1.776371929878090e+01 1.776371929877674e+01 4.16023e-12 6.08154e-11 2 9.800433249866598e+00 9.800433249865364e+00 1.23457e-12 7.15765e-11 3 -9.527008313223527e+00 -9.527008313225638e+00 2.11031e-12 4.11351e-11 ----------------------------------------------------------------------------------------------------- 31 Ra 1 1.470233681626597e+00 1.470233681630913e+00 4.31588e-12 3.74922e-12 2 -2.122509929961445e-01 -2.122509929891591e-01 6.98533e-12 1.44751e-11 3 1.371723617576022e+00 1.371723617575594e+00 4.28324e-13 1.07145e-11 ----------------------------------------------------------------------------------------------------- 32 Ra 1 -1.148742959232402e+01 -1.148742959231761e+01 6.40732e-12 4.75691e-11 2 1.549755066775289e-01 1.549755066773395e-01 1.89432e-13 3.73271e-12 3 8.990052231900806e+00 8.990052231901345e+00 5.38236e-13 3.73035e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 3.29107e-11 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 = Rb | a0 = 6.051144599914551 | (Configuration in file "config-Rb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -1.271826255570412e+00 -1.271826255570545e+00 1.32339e-13 2.64189e-12 2 -5.082558831425789e-01 -5.082558831424828e-01 9.60343e-14 5.76317e-13 3 -8.054405586239041e-01 -8.054405586239872e-01 8.31557e-14 1.43308e-12 ----------------------------------------------------------------------------------------------------- 2 Rb 1 1.248572390520078e+00 1.248572390519392e+00 6.86340e-13 6.98464e-12 2 4.626649703080925e+00 4.626649703084021e+00 3.09530e-12 9.58078e-12 3 -3.660726222049910e+00 -3.660726222050348e+00 4.37428e-13 1.91536e-11 ----------------------------------------------------------------------------------------------------- 3 Rb 1 3.210634850391409e+00 3.210634850394453e+00 3.04423e-12 7.63078e-12 2 -6.008653466525251e+00 -6.008653466527291e+00 2.04015e-12 1.34177e-11 3 3.827570103468469e+00 3.827570103468955e+00 4.85390e-13 8.72813e-12 ----------------------------------------------------------------------------------------------------- 4 Rb 1 -4.451451836446680e+00 -4.451451836444131e+00 2.54818e-12 6.17462e-12 2 4.585485163194970e+00 4.585485163191788e+00 3.18146e-12 8.22009e-12 3 -3.797883592572888e+00 -3.797883592570749e+00 2.13829e-12 6.29718e-12 ----------------------------------------------------------------------------------------------------- 5 Rb 1 -1.360457794315569e+00 -1.360457794317224e+00 1.65512e-12 2.46381e-12 2 -8.379929698446283e-01 -8.379929698450358e-01 4.07452e-13 6.18983e-12 3 -2.201042407317464e+00 -2.201042407318055e+00 5.90639e-13 1.48361e-11 ----------------------------------------------------------------------------------------------------- 6 Rb 1 7.108961894667650e-01 7.108961894666678e-01 9.72555e-14 2.60236e-12 2 1.377082399439990e+00 1.377082399440525e+00 5.34905e-13 4.43223e-12 3 -1.285889638567318e+00 -1.285889638567082e+00 2.35589e-13 1.11977e-12 ----------------------------------------------------------------------------------------------------- 7 Rb 1 3.340850569957100e+00 3.340850569955974e+00 1.12577e-12 1.42020e-12 2 -2.404816796162182e+00 -2.404816796162412e+00 2.30482e-13 1.46660e-11 3 1.591604722439869e+00 1.591604722441031e+00 1.16218e-12 1.41989e-11 ----------------------------------------------------------------------------------------------------- 8 Rb 1 -4.406485562203686e+00 -4.406485562199205e+00 4.48086e-12 4.78639e-12 2 4.176363516581261e+00 4.176363516581281e+00 2.04281e-14 4.74554e-12 3 -4.474446472764905e+00 -4.474446472763554e+00 1.35092e-12 3.38103e-11 ----------------------------------------------------------------------------------------------------- 9 Rb 1 -1.808471105424628e+00 -1.808471105424300e+00 3.27960e-13 5.58293e-11 * 2 -2.115907810004324e+00 -2.115907810003975e+00 3.49054e-13 2.51132e-11 3 4.149257980239358e-01 4.149257980226392e-01 1.29652e-12 1.57890e-12 ----------------------------------------------------------------------------------------------------- 10 Rb 1 2.239779210462904e+00 2.239779210462769e+00 1.35003e-13 1.60392e-11 2 1.704303714544078e+00 1.704303714545334e+00 1.25588e-12 3.05578e-12 3 6.259265345901217e-01 6.259265345900968e-01 2.48690e-14 1.81832e-12 ----------------------------------------------------------------------------------------------------- 11 Rb 1 1.909025799727237e+00 1.909025799726851e+00 3.86580e-13 3.77032e-13 2 2.201911945624019e+00 2.201911945624122e+00 1.02141e-13 1.04334e-11 3 -3.550595628924000e+00 -3.550595628921949e+00 2.05125e-12 1.23659e-10 * ----------------------------------------------------------------------------------------------------- 12 Rb 1 -2.977683250211253e+00 -2.977683250213222e+00 1.96954e-12 1.66640e-11 2 -5.506876736812651e-01 -5.506876736792764e-01 1.98874e-12 2.80675e-12 3 -2.743367436298071e+00 -2.743367436296595e+00 1.47571e-12 7.23244e-12 ----------------------------------------------------------------------------------------------------- 13 Rb 1 -1.729371678051143e+00 -1.729371678050716e+00 4.26548e-13 2.13918e-12 2 -1.407402181520570e+00 -1.407402181520529e+00 4.17444e-14 3.93130e-12 3 1.625577774613400e-02 1.625577774618548e-02 5.14762e-14 3.00122e-12 ----------------------------------------------------------------------------------------------------- 14 Rb 1 1.086017824959998e+00 1.086017824958768e+00 1.23013e-12 9.88987e-13 2 1.591573829524506e+00 1.591573829524487e+00 1.86517e-14 6.65690e-13 3 -8.906759527309261e-01 -8.906759527315514e-01 6.25278e-13 5.47942e-11 * ----------------------------------------------------------------------------------------------------- 15 Rb 1 2.565272705410773e+00 2.565272705412324e+00 1.55120e-12 2.63167e-12 2 -3.029550970300700e+00 -3.029550970300015e+00 6.85674e-13 8.72946e-12 3 -1.335669762445507e+00 -1.335669762444845e+00 6.62581e-13 3.92020e-12 ----------------------------------------------------------------------------------------------------- 16 Rb 1 -7.175344697626781e+00 -7.175344697626484e+00 2.97540e-13 4.68816e-11 2 2.095104357069084e+00 2.095104357069633e+00 5.49338e-13 1.57607e-12 3 -5.636660192982435e+00 -5.636660192982511e+00 7.54952e-14 9.01856e-12 ----------------------------------------------------------------------------------------------------- 17 Rb 1 -2.376415615148856e+00 -2.376415615148832e+00 2.48690e-14 3.06732e-12 2 -4.749239695108735e+00 -4.749239695102863e+00 5.87264e-12 1.65299e-11 3 3.073349655888817e+00 3.073349655887042e+00 1.77458e-12 4.24683e-12 ----------------------------------------------------------------------------------------------------- 18 Rb 1 1.905111182830783e+00 1.905111182829560e+00 1.22324e-12 7.53486e-12 2 1.169737482026028e+00 1.169737482025898e+00 1.29896e-13 6.85318e-12 3 2.742902600071957e+00 2.742902600073297e+00 1.33982e-12 7.51266e-12 ----------------------------------------------------------------------------------------------------- 19 Rb 1 1.051634122408916e+00 1.051634122409239e+00 3.22631e-13 1.23463e-11 2 1.799270329050190e-01 1.799270329048281e-01 1.90903e-13 3.42534e-12 3 1.692597409162993e-02 1.692597409264227e-02 1.01234e-12 1.67832e-11 ----------------------------------------------------------------------------------------------------- 20 Rb 1 -1.320447868953253e+00 -1.320447868952547e+00 7.06102e-13 1.35643e-11 2 -2.304461752730566e+00 -2.304461752731032e+00 4.66738e-13 7.66898e-12 3 1.282616033249633e+00 1.282616033249817e+00 1.83853e-13 1.60993e-11 ----------------------------------------------------------------------------------------------------- 21 Rb 1 -4.085823743430262e+00 -4.085823743431150e+00 8.88178e-13 1.46372e-11 2 -7.221103697874606e+00 -7.221103697880756e+00 6.14975e-12 2.78533e-11 3 2.379489080032939e+00 2.379489080027921e+00 5.01821e-12 7.69251e-12 ----------------------------------------------------------------------------------------------------- 22 Rb 1 6.425635891274022e+00 6.425635891253118e+00 2.09042e-11 3.03437e-11 2 3.500207164300329e+00 3.500207164299314e+00 1.01474e-12 6.05649e-12 3 1.657084736885229e+00 1.657084736885135e+00 9.39249e-14 1.59544e-10 * ----------------------------------------------------------------------------------------------------- 23 Rb 1 9.801608363526321e-01 9.801608363521170e-01 5.15032e-13 5.08416e-12 2 -1.159817062718200e+00 -1.159817062718694e+00 4.94049e-13 1.49991e-12 3 1.142145421481576e+00 1.142145421480127e+00 1.44951e-12 4.66915e-12 ----------------------------------------------------------------------------------------------------- 24 Rb 1 -1.177219737596070e+00 -1.177219737595908e+00 1.61426e-13 5.51337e-12 2 1.972557292790017e-01 1.972557292795617e-01 5.60024e-13 8.39490e-12 3 1.191551888098852e+00 1.191551888099392e+00 5.40012e-13 3.44325e-12 ----------------------------------------------------------------------------------------------------- 25 Rb 1 -2.766624444633778e+00 -2.766624444637102e+00 3.32445e-12 3.08695e-11 2 1.809639848071957e+00 1.809639848071873e+00 8.37108e-14 7.02083e-12 3 -1.560267737774644e+00 -1.560267737776929e+00 2.28551e-12 1.56699e-11 ----------------------------------------------------------------------------------------------------- 26 Rb 1 4.189856376510171e+00 4.189856376511227e+00 1.05604e-12 3.24594e-11 2 -3.245428874321845e-01 -3.245428874322788e-01 9.42579e-14 4.35524e-12 3 2.410480575403081e+00 2.410480575407695e+00 4.61320e-12 2.75575e-11 ----------------------------------------------------------------------------------------------------- 27 Rb 1 3.162298346411549e+00 3.162298346405980e+00 5.56932e-12 6.35492e-12 2 1.445375192671477e+00 1.445375192671226e+00 2.51132e-13 1.43063e-12 3 6.989774679370637e-01 6.989774679364291e-01 6.34603e-13 2.22333e-12 ----------------------------------------------------------------------------------------------------- 28 Rb 1 -7.456698161499663e-01 -7.456698161518935e-01 1.92724e-12 1.30413e-11 2 8.265217757497056e-02 8.265217757534965e-02 3.79086e-13 2.79929e-12 3 6.840636576660492e-01 6.840636576653808e-01 6.68354e-13 5.94613e-12 ----------------------------------------------------------------------------------------------------- 29 Rb 1 -1.210250556724726e+00 -1.210250556724515e+00 2.11164e-13 1.04281e-11 2 8.605934387029146e-01 8.605934387020864e-01 8.28226e-13 1.04982e-11 3 3.323257676669478e+00 3.323257676667194e+00 2.28395e-12 1.89031e-11 ----------------------------------------------------------------------------------------------------- 30 Rb 1 5.883739229482439e+00 5.883739229485738e+00 3.29958e-12 3.51719e-12 2 1.356587129804776e+00 1.356587129804510e+00 2.65343e-13 1.14868e-11 3 5.268697505482827e+00 5.268697505483516e+00 6.89226e-13 5.84377e-11 * ----------------------------------------------------------------------------------------------------- 31 Rb 1 1.799899524224966e+00 1.799899524226103e+00 1.13665e-12 1.41553e-11 2 -1.890339520648662e+00 -1.890339520647589e+00 1.07336e-12 5.38791e-12 3 -3.311946670501977e-01 -3.311946670503261e-01 1.28453e-13 4.79478e-12 ----------------------------------------------------------------------------------------------------- 32 Rb 1 -2.845841087904680e+00 -2.845841087905501e+00 8.20677e-13 1.37037e-11 2 1.552322543299147e+00 1.552322543298599e+00 5.48672e-13 1.12013e-11 3 -7.396493912549373e-02 -7.396493912628589e-02 7.92158e-13 6.00291e-12 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 5.98100e-11 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 = Re | a0 = 4.153284072875977 | (Configuration in file "config-Re.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 -1.474838748852407e+00 -1.474838748849575e+00 2.83173e-12 1.62859e-11 2 -1.219966088355697e+01 -1.219966088355833e+01 1.35891e-12 1.09051e-11 3 -1.425603089638613e+01 -1.425603089639387e+01 7.74492e-12 8.96350e-12 ----------------------------------------------------------------------------------------------------- 2 Re 1 1.155773052372101e+02 1.155773052371846e+02 2.54659e-11 2.31857e-09 * 2 -1.890068638312788e+01 -1.890068638312513e+01 2.75335e-12 1.13793e-11 3 -8.386301030853960e+01 -8.386301030847883e+01 6.07656e-11 3.72353e-10 ----------------------------------------------------------------------------------------------------- 3 Re 1 4.219149447407416e+01 4.219149447407671e+01 2.54374e-12 2.75406e-11 2 -4.976078487546995e+01 -4.976078487545985e+01 1.00968e-11 1.46933e-10 3 8.874398922653985e+00 8.874398922650185e+00 3.79963e-12 1.09743e-11 ----------------------------------------------------------------------------------------------------- 4 Re 1 -1.220701983846365e+02 -1.220701983846435e+02 7.00595e-12 2.20112e-10 2 4.355872298396046e+01 4.355872298397901e+01 1.85452e-11 6.57820e-11 3 9.925888240278928e+01 9.925888240283615e+01 4.68674e-11 1.52212e-10 ----------------------------------------------------------------------------------------------------- 5 Re 1 -1.281588435784293e+01 -1.281588435784243e+01 4.99156e-13 4.45883e-11 2 1.946876336616922e+00 1.946876336607400e+00 9.52194e-12 1.71256e-11 3 -1.705708158203198e+01 -1.705708158202220e+01 9.77352e-12 1.33841e-10 ----------------------------------------------------------------------------------------------------- 6 Re 1 4.581335101735957e+01 4.581335101734724e+01 1.23208e-11 1.21958e-10 2 -5.255286368357103e+01 -5.255286368356541e+01 5.62039e-12 1.47082e-11 3 -3.339571471215161e+01 -3.339571471215555e+01 3.93641e-12 2.99494e-11 ----------------------------------------------------------------------------------------------------- 7 Re 1 2.848178589194636e+01 2.848178589193046e+01 1.58984e-11 1.54863e-10 2 -2.357172814615658e+01 -2.357172814615579e+01 7.88702e-13 1.08557e-10 3 -2.788957093610567e+01 -2.788957093610669e+01 1.01963e-12 7.25571e-11 ----------------------------------------------------------------------------------------------------- 8 Re 1 -3.394795439050787e+01 -3.394795439054705e+01 3.91793e-11 1.13445e-10 2 -4.382926737250570e+01 -4.382926737249722e+01 8.48388e-12 9.49498e-11 3 3.495110755679256e+01 3.495110755679934e+01 6.78568e-12 6.67910e-12 ----------------------------------------------------------------------------------------------------- 9 Re 1 -3.926443744824699e+01 -3.926443744827503e+01 2.80309e-11 1.38890e-10 2 3.211349276749677e+01 3.211349276752323e+01 2.64535e-11 5.14660e-10 * 3 -4.816850393706400e+00 -4.816850393715308e+00 8.90754e-12 6.55476e-12 ----------------------------------------------------------------------------------------------------- 10 Re 1 6.045995665713091e+00 6.045995665701264e+00 1.18270e-11 1.52021e-11 2 2.789217688870934e+01 2.789217688873133e+01 2.19877e-11 1.30374e-10 3 -2.824995092479030e+01 -2.824995092478565e+01 4.64695e-12 1.97844e-10 ----------------------------------------------------------------------------------------------------- 11 Re 1 -5.414894816967065e+00 -5.414894816961814e+00 5.25091e-12 6.36815e-11 2 -2.849881047735521e+01 -2.849881047736107e+01 5.85132e-12 3.84333e-11 3 3.809272693770873e+01 3.809272693773024e+01 2.15081e-11 5.95790e-11 ----------------------------------------------------------------------------------------------------- 12 Re 1 -1.100505420283899e+01 -1.100505420283448e+01 4.51017e-12 4.92939e-12 2 2.278505647442944e+01 2.278505647441743e+01 1.20046e-11 4.72973e-11 3 -3.032711212858849e+01 -3.032711212859585e+01 7.35412e-12 7.51008e-11 ----------------------------------------------------------------------------------------------------- 13 Re 1 -4.164454076181130e+01 -4.164454076176661e+01 4.46931e-11 2.64890e-10 2 5.291894481889225e+01 5.291894481891946e+01 2.72138e-11 1.73969e-10 3 -4.261141217996392e+01 -4.261141217992303e+01 4.08917e-11 6.09433e-11 ----------------------------------------------------------------------------------------------------- 14 Re 1 4.591574501413178e+00 4.591574501412667e+00 5.11591e-13 5.54303e-11 2 -2.340746730617286e+00 -2.340746730610271e+00 7.01483e-12 1.09417e-10 3 -1.244606942749732e+00 -1.244606942739085e+00 1.06468e-11 8.94842e-11 ----------------------------------------------------------------------------------------------------- 15 Re 1 2.795362826439819e+01 2.795362826435811e+01 4.00817e-11 2.20130e-10 2 3.266925141459341e+01 3.266925141460609e+01 1.26761e-11 3.00709e-10 3 3.398712076004880e+01 3.398712076006788e+01 1.90852e-11 6.57039e-11 ----------------------------------------------------------------------------------------------------- 16 Re 1 -4.620766919149141e+00 -4.620766919132710e+00 1.64304e-11 4.09699e-11 2 1.298261905546757e+00 1.298261905562085e+00 1.53288e-11 4.90368e-11 3 1.292783476777797e+01 1.292783476777462e+01 3.35199e-12 7.72378e-11 ----------------------------------------------------------------------------------------------------- 17 Re 1 2.001709859891014e+00 2.001709859873503e+00 1.75113e-11 4.53624e-10 2 -3.803716765006163e+01 -3.803716765002459e+01 3.70335e-11 1.22029e-10 3 -4.854184415923994e+01 -4.854184415921473e+01 2.52101e-11 3.74975e-10 ----------------------------------------------------------------------------------------------------- 18 Re 1 -3.979105632385667e+01 -3.979105632384864e+01 8.03624e-12 5.90532e-11 2 -4.653669532562170e+01 -4.653669532563131e+01 9.61364e-12 1.95399e-10 3 -1.122423594214515e+01 -1.122423594214449e+01 6.60805e-13 5.74119e-12 ----------------------------------------------------------------------------------------------------- 19 Re 1 -6.899892144288930e+01 -6.899892144290276e+01 1.34577e-11 2.39552e-10 2 -4.298335674010754e+01 -4.298335674007721e+01 3.03331e-11 1.57506e-10 3 4.487403730678129e+01 4.487403730671606e+01 6.52278e-11 7.62910e-11 ----------------------------------------------------------------------------------------------------- 20 Re 1 8.749012203333878e-04 8.749012346601330e-04 1.43267e-11 3.32847e-10 2 5.651899039472286e+01 5.651899039472851e+01 5.64881e-12 2.94236e-10 3 3.297687447959353e+01 3.297687447955688e+01 3.66498e-11 8.49170e-11 ----------------------------------------------------------------------------------------------------- 21 Re 1 2.151958338990399e+01 2.151958338993288e+01 2.88907e-11 2.46818e-10 2 -2.883373515546255e+01 -2.883373515546023e+01 2.32347e-12 2.01133e-10 3 -3.960191219945059e+01 -3.960191219946184e+01 1.12479e-11 9.64206e-11 ----------------------------------------------------------------------------------------------------- 22 Re 1 1.163265806253787e+01 1.163265806254846e+01 1.05942e-11 1.15568e-10 2 6.713326086603539e+01 6.713326086605161e+01 1.62288e-11 1.28296e-10 3 -2.340488431173327e+01 -2.340488431171056e+01 2.27018e-11 8.59011e-11 ----------------------------------------------------------------------------------------------------- 23 Re 1 1.032415067852638e+01 1.032415067846349e+01 6.28937e-11 1.26180e-10 2 -4.040672603332308e+01 -4.040672603332622e+01 3.13349e-12 1.58103e-10 3 3.199560293112421e+01 3.199560293115552e+01 3.13136e-11 1.19424e-10 ----------------------------------------------------------------------------------------------------- 24 Re 1 2.909013425073004e+01 2.909013425072423e+01 5.81224e-12 1.44723e-10 2 8.033220737839559e+01 8.033220737839058e+01 5.01643e-12 1.36282e-10 3 3.978913828203846e+01 3.978913828205179e+01 1.33227e-11 2.11884e-11 ----------------------------------------------------------------------------------------------------- 25 Re 1 -5.315881457880150e+01 -5.315881457881292e+01 1.14113e-11 9.01750e-11 2 -6.328709398452769e+01 -6.328709398459208e+01 6.43965e-11 5.02347e-10 * 3 1.893506152714185e+01 1.893506152724114e+01 9.92912e-11 1.23084e-10 ----------------------------------------------------------------------------------------------------- 26 Re 1 6.930690304782119e+01 6.930690304782495e+01 3.75167e-12 3.64082e-11 2 6.614820601980684e+01 6.614820601980553e+01 1.30740e-12 8.52936e-11 3 -2.348538995657284e+01 -2.348538995658185e+01 9.01323e-12 1.67390e-10 ----------------------------------------------------------------------------------------------------- 27 Re 1 -6.261126415268737e+01 -6.261126415272735e+01 3.99822e-11 1.08493e-10 2 -2.976204239949148e+01 -2.976204239948098e+01 1.05018e-11 1.58881e-10 3 7.867026015654571e+01 7.867026015654461e+01 1.09424e-12 6.87990e-10 * ----------------------------------------------------------------------------------------------------- 28 Re 1 -1.834548591551966e+01 -1.834548591551775e+01 1.91847e-12 1.05690e-10 2 -1.355034486525035e+00 -1.355034486539601e+00 1.45657e-11 6.85008e-11 3 1.866003559861989e+01 1.866003559862310e+01 3.20810e-12 4.25224e-11 ----------------------------------------------------------------------------------------------------- 29 Re 1 9.560943422044696e+01 9.560943422041157e+01 3.53850e-11 2.20780e-10 2 2.517682573054139e+01 2.517682573054628e+01 4.88853e-12 1.03167e-10 3 -5.886248856797785e+01 -5.886248856795524e+01 2.26095e-11 1.19854e-10 ----------------------------------------------------------------------------------------------------- 30 Re 1 3.742667493447457e+01 3.742667493448793e+01 1.33582e-11 1.92941e-10 2 1.845089915191563e+01 1.845089915189528e+01 2.03535e-11 7.98934e-11 3 -7.025806011351170e+01 -7.025806011344586e+01 6.58389e-11 6.31701e-10 * ----------------------------------------------------------------------------------------------------- 31 Re 1 2.246539034905101e+01 2.246539034904650e+01 4.51550e-12 6.96296e-11 2 -5.548828116791658e+01 -5.548828116790543e+01 1.11413e-11 1.13282e-10 3 2.003734675726541e+01 2.003734675726842e+01 3.00560e-12 7.93676e-12 ----------------------------------------------------------------------------------------------------- 32 Re 1 -5.486853630211040e+01 -5.486853630212725e+01 1.68470e-11 4.40373e-10 2 4.940150836373486e+01 4.940150836368685e+01 4.80114e-11 8.07887e-11 3 4.505972786876347e+01 4.505972786886828e+01 1.04805e-10 2.21661e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.63753e-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 = Rf | a0 = 4.318319320678711 | (Configuration in file "config-Rf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rf 1 -1.347941411642162e+01 -1.347941411642336e+01 1.74438e-12 6.86988e-11 2 -7.424082095579996e+00 -7.424082095583046e+00 3.05000e-12 1.81481e-11 3 -5.060232130686794e-01 -5.060232130649389e-01 3.74045e-12 2.09034e-11 ----------------------------------------------------------------------------------------------------- 2 Rf 1 -7.416555629881191e+00 -7.416555629885202e+00 4.01101e-12 5.68710e-11 2 1.856694475164383e+01 1.856694475164667e+01 2.83507e-12 3.60991e-11 3 2.292664383642141e+00 2.292664383643026e+00 8.85958e-13 6.68265e-12 ----------------------------------------------------------------------------------------------------- 3 Rf 1 4.364652550507318e+01 4.364652550513845e+01 6.52705e-11 6.59281e-09 * 2 -4.855508844980799e+01 -4.855508844979537e+01 1.26192e-11 1.81117e-11 3 -6.417184021833143e+01 -6.417184021839567e+01 6.42473e-11 2.43574e-10 ----------------------------------------------------------------------------------------------------- 4 Rf 1 -1.644310662805546e+01 -1.644310662805769e+01 2.22755e-12 1.05558e-10 2 -1.808571103307855e+01 -1.808571103307197e+01 6.57252e-12 1.73561e-10 3 -9.606896628418554e+01 -9.606896628418264e+01 2.89901e-12 1.67290e-10 ----------------------------------------------------------------------------------------------------- 5 Rf 1 -2.052658257272952e+01 -2.052658257271624e+01 1.32871e-11 4.62883e-11 2 -1.351160527520625e+01 -1.351160527520852e+01 2.26841e-12 3.19833e-11 3 -2.013107267032402e+01 -2.013107267030658e+01 1.74367e-11 6.81233e-11 ----------------------------------------------------------------------------------------------------- 6 Rf 1 8.151352819428539e+01 8.151352819428863e+01 3.24007e-12 2.19956e-10 2 7.110092633073194e+01 7.110092633076064e+01 2.87059e-11 1.31479e-10 3 -1.301841104642853e+02 -1.301841104641946e+02 9.07505e-11 2.22246e-09 * ----------------------------------------------------------------------------------------------------- 7 Rf 1 3.305087553359795e+01 3.305087553358946e+01 8.48388e-12 4.73719e-11 2 -9.230552284141488e+01 -9.230552284139719e+01 1.76925e-11 1.33208e-09 * 3 8.520711048367933e+01 8.520711048366128e+01 1.80478e-11 6.29157e-10 * ----------------------------------------------------------------------------------------------------- 8 Rf 1 -9.330293483576001e+01 -9.330293483569235e+01 6.76579e-11 1.15435e-10 2 4.290729311956579e+00 4.290729311959584e+00 3.00560e-12 3.20375e-11 3 9.551418488619603e+01 9.551418488630623e+01 1.10191e-10 1.88720e-11 ----------------------------------------------------------------------------------------------------- 9 Rf 1 -5.304303197457691e+01 -5.304303197456883e+01 8.07177e-12 1.72236e-10 2 -5.436347930972471e+01 -5.436347930969991e+01 2.47979e-11 3.96007e-10 3 -1.928896646790163e+01 -1.928896646791424e+01 1.26050e-11 7.64935e-11 ----------------------------------------------------------------------------------------------------- 10 Rf 1 4.164962112440288e+01 4.164962112437201e+01 3.08660e-11 1.70594e-10 2 4.252265023865078e+01 4.252265023870236e+01 5.15783e-11 1.69578e-10 3 -7.727532267632807e+00 -7.727532267593118e+00 3.96883e-11 7.70610e-11 ----------------------------------------------------------------------------------------------------- 11 Rf 1 1.415947069688931e+02 1.415947069688359e+02 5.72982e-11 1.24345e-10 2 -1.010624727125257e+02 -1.010624727125846e+02 5.88756e-11 3.95133e-10 3 -1.655668739019764e+01 -1.655668739018727e+01 1.03739e-11 5.01572e-11 ----------------------------------------------------------------------------------------------------- 12 Rf 1 -1.114295429790107e+02 -1.114295429790714e+02 6.07088e-11 1.12649e-10 2 1.445669540217983e+02 1.445669540216351e+02 1.63254e-10 3.52884e-10 3 -2.157404686548304e+01 -2.157404686545740e+01 2.56328e-11 5.65134e-09 * ----------------------------------------------------------------------------------------------------- 13 Rf 1 2.612071312644667e+00 2.612071312644941e+00 2.74447e-13 6.03237e-11 2 2.258951967727282e+01 2.258951967727882e+01 6.00053e-12 3.05339e-09 * 3 -1.762453509193584e+01 -1.762453509189252e+01 4.33182e-11 5.69642e-11 ----------------------------------------------------------------------------------------------------- 14 Rf 1 6.727686014023810e-01 6.727686013967743e-01 5.60674e-12 1.23083e-11 2 -6.779176210491444e-01 -6.779176210515983e-01 2.45381e-12 2.05713e-11 3 -1.922732967466556e+00 -1.922732967465284e+00 1.27254e-12 1.10311e-10 ----------------------------------------------------------------------------------------------------- 15 Rf 1 6.553893664813165e+01 6.553893664821491e+01 8.32614e-11 1.03611e-10 2 -3.623325427072272e+01 -3.623325427077874e+01 5.60192e-11 1.12287e-10 3 -2.554996488216900e+01 -2.554996488216505e+01 3.94706e-12 1.39231e-10 ----------------------------------------------------------------------------------------------------- 16 Rf 1 -5.352302582458370e+01 -5.352302582462940e+01 4.56950e-11 1.89594e-10 2 5.145875456624177e+01 5.145875456624044e+01 1.32871e-12 1.59183e-10 3 -2.044586000179679e+01 -2.044586000181418e+01 1.73870e-11 6.40661e-11 ----------------------------------------------------------------------------------------------------- 17 Rf 1 -4.055271304409374e+01 -4.055271304410888e+01 1.51346e-11 1.68548e-10 2 -4.916929851024396e+01 -4.916929851021283e+01 3.11289e-11 8.14140e-11 3 4.738361442879148e+01 4.738361442882098e+01 2.95017e-11 1.60306e-10 ----------------------------------------------------------------------------------------------------- 18 Rf 1 2.394516203257532e+01 2.394516203259857e+01 2.32561e-11 2.96225e-11 2 4.698821973521828e+01 4.698821973531362e+01 9.53406e-11 2.14868e-11 3 4.654978136261263e+01 4.654978136256964e+01 4.29878e-11 4.03233e-11 ----------------------------------------------------------------------------------------------------- 19 Rf 1 2.356819302876897e+00 2.356819302881285e+00 4.38760e-12 3.68305e-11 2 5.188555957640223e+00 5.188555957633558e+00 6.66489e-12 2.67470e-10 3 -6.361583863751904e+00 -6.361583863754259e+00 2.35456e-12 3.91704e-11 ----------------------------------------------------------------------------------------------------- 20 Rf 1 4.534287983648104e+00 4.534287983636853e+00 1.12514e-11 2.30465e-11 2 1.938454881699573e+01 1.938454881698883e+01 6.90648e-12 1.29099e-10 3 1.569540034373255e+01 1.569540034372987e+01 2.68585e-12 1.36094e-10 ----------------------------------------------------------------------------------------------------- 21 Rf 1 -5.101363306417370e+01 -5.101363306415607e+01 1.76286e-11 1.62608e-10 2 -4.501581615619292e+01 -4.501581615619764e+01 4.71800e-12 4.64979e-11 3 -3.953868772168244e+01 -3.953868772164758e+01 3.48521e-11 1.28701e-10 ----------------------------------------------------------------------------------------------------- 22 Rf 1 4.323499274010675e+01 4.323499274007875e+01 2.79954e-11 1.14184e-10 2 4.159870587881598e+01 4.159870587882018e+01 4.19931e-12 1.83462e-10 3 -3.635699057795966e+01 -3.635699057795390e+01 5.75540e-12 3.13548e-10 ----------------------------------------------------------------------------------------------------- 23 Rf 1 2.707850600261609e+01 2.707850600261613e+01 3.55271e-14 1.93090e-11 2 -2.042462256149356e+01 -2.042462256148373e+01 9.83036e-12 2.63469e-11 3 3.416823904275338e+01 3.416823904274924e+01 4.14246e-12 1.89125e-10 ----------------------------------------------------------------------------------------------------- 24 Rf 1 -3.011042850500434e+01 -3.011042850501363e+01 9.29035e-12 1.30054e-10 2 -1.339120943239914e+01 -1.339120943240004e+01 8.95284e-13 3.17968e-11 3 3.822478538185087e+01 3.822478538194947e+01 9.85949e-11 8.44764e-11 ----------------------------------------------------------------------------------------------------- 25 Rf 1 -1.758273090553240e+01 -1.758273090553298e+01 5.75540e-13 1.97495e-11 2 1.557344096819700e+01 1.557344096821967e+01 2.26716e-11 7.37469e-10 * 3 1.073710396905951e+02 1.073710396904822e+02 1.12877e-10 6.11209e-11 ----------------------------------------------------------------------------------------------------- 26 Rf 1 2.858297424562827e+01 2.858297424562288e+01 5.39302e-12 5.22782e-11 2 3.885098255340338e+00 3.885098255337484e+00 2.85461e-12 1.59917e-11 3 -1.047724992560881e+01 -1.047724992560017e+01 8.64198e-12 1.05942e-11 ----------------------------------------------------------------------------------------------------- 27 Rf 1 -2.774253783808073e+01 -2.774253783808683e+01 6.09290e-12 1.96252e-10 2 3.307986242244480e+00 3.307986242242854e+00 1.62625e-12 1.16152e-11 3 -5.760475484500793e-01 -5.760475484510187e-01 9.39360e-13 5.83417e-11 ----------------------------------------------------------------------------------------------------- 28 Rf 1 -1.443882929428719e+01 -1.443882929429198e+01 4.78728e-12 6.08207e-11 2 -4.146142548473374e+00 -4.146142548462494e+00 1.08793e-11 1.93925e-11 3 1.288872965689023e+01 1.288872965688924e+01 9.84102e-13 4.26940e-10 ----------------------------------------------------------------------------------------------------- 29 Rf 1 -4.433085598538944e+01 -4.433085598540572e+01 1.62785e-11 5.12159e-11 2 -1.857325582851745e+01 -1.857325582849816e+01 1.92948e-11 6.31069e-11 3 1.801647316219329e+01 1.801647316219164e+01 1.64491e-12 1.09011e-10 ----------------------------------------------------------------------------------------------------- 30 Rf 1 8.475508458799212e+00 8.475508458807409e+00 8.19789e-12 3.60547e-11 2 2.261494925639306e+01 2.261494925638152e+01 1.15357e-11 1.08734e-10 3 -6.769669596722786e+00 -6.769669596717374e+00 5.41256e-12 1.25082e-11 ----------------------------------------------------------------------------------------------------- 31 Rf 1 3.353889509190398e+01 3.353889509193563e+01 3.16476e-11 9.51346e-11 2 3.991427204597517e+00 3.991427204593984e+00 3.53273e-12 5.88747e-11 3 3.145282004106238e+01 3.145282004106085e+01 1.53477e-12 2.48939e-11 ----------------------------------------------------------------------------------------------------- 32 Rf 1 1.290974345099484e+01 1.290974345098923e+01 5.60973e-12 2.60947e-12 2 5.310067432691682e+00 5.310067432662883e+00 2.87983e-11 1.55836e-10 3 7.067725154954466e+00 7.067725154954647e+00 1.80300e-13 2.04272e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 8.33383e-12 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 = Rg | a0 = 3.3281259536743164 | (Configuration in file "config-Rg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rg 1 -6.688051989216684e+01 -6.688051989209137e+01 7.54738e-11 1.21673e-10 2 -1.682111085664051e+01 -1.682111085662715e+01 1.33547e-11 1.36890e-10 3 -5.120467343619942e+01 -5.120467343620208e+01 2.65743e-12 5.16351e-11 ----------------------------------------------------------------------------------------------------- 2 Rg 1 -6.483134493116110e+00 -6.483134493115740e+00 3.70370e-13 3.07168e-11 2 5.339023910651793e+01 5.339023910652330e+01 5.36460e-12 6.32596e-11 3 -4.429192350780914e+01 -4.429192350779981e+01 9.32943e-12 2.49500e-10 ----------------------------------------------------------------------------------------------------- 3 Rg 1 8.775896673944507e+01 8.775896673934483e+01 1.00243e-10 5.84578e-10 2 -3.699956327969389e+01 -3.699956327970244e+01 8.54783e-12 2.69765e-10 3 4.565329947245011e+01 4.565329947243658e+01 1.35287e-11 5.74943e-10 ----------------------------------------------------------------------------------------------------- 4 Rg 1 -2.902402509505860e+01 -2.902402509506789e+01 9.28679e-12 1.06375e-10 2 9.272579654628377e+01 9.272579654635061e+01 6.68336e-11 2.59277e-10 3 -8.147782069498001e+01 -8.147782069498517e+01 5.15854e-12 2.56421e-10 ----------------------------------------------------------------------------------------------------- 5 Rg 1 -7.618068534006810e+01 -7.618068534004088e+01 2.72138e-11 6.01133e-10 2 -7.727289985011639e+01 -7.727289985011531e+01 1.08002e-12 6.29868e-10 3 -5.257048427393988e+01 -5.257048427397335e+01 3.34666e-11 1.20934e-10 ----------------------------------------------------------------------------------------------------- 6 Rg 1 6.343279766589435e+01 6.343279766585464e+01 3.97051e-11 6.04174e-11 2 3.572536233907772e+01 3.572536233907223e+01 5.48539e-12 1.02361e-10 3 -1.215528037743256e+01 -1.215528037743478e+01 2.21156e-12 2.84928e-11 ----------------------------------------------------------------------------------------------------- 7 Rg 1 1.310334805701740e+02 1.310334805701552e+02 1.88152e-11 8.12520e-10 2 4.808331037162713e+00 4.808331037161401e+00 1.31184e-12 5.31664e-12 3 -2.965438756732883e+01 -2.965438756733394e+01 5.11591e-12 5.95541e-11 ----------------------------------------------------------------------------------------------------- 8 Rg 1 1.308561180393135e+02 1.308561180393245e+02 1.09992e-11 2.29051e-10 2 -1.120289881284445e+02 -1.120289881285092e+02 6.46736e-11 8.49951e-11 3 1.879268287932386e+01 1.879268287932779e+01 3.93285e-12 9.52397e-10 ----------------------------------------------------------------------------------------------------- 9 Rg 1 -8.369748737531395e+00 -8.369748737523093e+00 8.30269e-12 1.32410e-11 2 -3.323300607464050e+01 -3.323300607465359e+01 1.30953e-11 2.78604e-11 3 -6.425644003124510e+00 -6.425644003126283e+00 1.77369e-12 1.58762e-11 ----------------------------------------------------------------------------------------------------- 10 Rg 1 2.746132573581990e+01 2.746132573581998e+01 7.81597e-14 1.10028e-11 2 1.159278310607892e+01 1.159278310608037e+01 1.45484e-12 5.10223e-11 3 -2.335957226780065e+01 -2.335957226779573e+01 4.92051e-12 1.66100e-10 ----------------------------------------------------------------------------------------------------- 11 Rg 1 -1.677450842895812e+02 -1.677450842895337e+02 4.74927e-11 5.01359e-10 2 1.337472891867202e+02 1.337472891867672e+02 4.69811e-11 2.44142e-11 3 -6.574146108628177e+01 -6.574146108633882e+01 5.70424e-11 1.01608e-10 ----------------------------------------------------------------------------------------------------- 12 Rg 1 -1.630960191441538e+01 -1.630960191441593e+01 5.47118e-13 7.05178e-11 2 1.007453185515456e+01 1.007453185515577e+01 1.21148e-12 3.03046e-11 3 3.023987680705103e+01 3.023987680701537e+01 3.56621e-11 1.02872e-10 ----------------------------------------------------------------------------------------------------- 13 Rg 1 -7.466933718230615e+01 -7.466933718233051e+01 2.43574e-11 8.15447e-10 2 -2.265899146326019e+01 -2.265899146328503e+01 2.48370e-11 1.17122e-10 3 -1.186144388068438e+01 -1.186144388067815e+01 6.23146e-12 7.03615e-12 ----------------------------------------------------------------------------------------------------- 14 Rg 1 4.424186787918085e+01 4.424186787915311e+01 2.77467e-11 1.65684e-10 2 4.968514874886755e+01 4.968514874885140e+01 1.61506e-11 5.24096e-11 3 -9.012826249434296e+00 -9.012826249430720e+00 3.57581e-12 1.41124e-10 ----------------------------------------------------------------------------------------------------- 15 Rg 1 3.220884851541607e+00 3.220884851549923e+00 8.31601e-12 5.15277e-11 2 -7.862085662130808e+00 -7.862085662129165e+00 1.64313e-12 7.60014e-12 3 2.415189559669729e+01 2.415189559669380e+01 3.49232e-12 4.04263e-11 ----------------------------------------------------------------------------------------------------- 16 Rg 1 5.926125966588009e+00 5.926125966591864e+00 3.85469e-12 6.73612e-11 2 1.430247592719533e+00 1.430247592719274e+00 2.58904e-13 3.97460e-12 3 2.001728861515911e+01 2.001728861516670e+01 7.59215e-12 1.51346e-10 ----------------------------------------------------------------------------------------------------- 17 Rg 1 -3.377243999117579e+01 -3.377243999116070e+01 1.50990e-11 5.62011e-10 2 -9.698909980569960e+01 -9.698909980557139e+01 1.28210e-10 5.26114e-10 3 9.553033344362197e+01 9.553033344355832e+01 6.36504e-11 2.60982e-10 ----------------------------------------------------------------------------------------------------- 18 Rg 1 1.327327227532833e+02 1.327327227533165e+02 3.31681e-11 5.77302e-10 2 -3.607745975666809e+01 -3.607745975663764e+01 3.04468e-11 1.59872e-11 3 -2.701105538304851e+02 -2.701105538301363e+02 3.48791e-10 4.31498e-10 ----------------------------------------------------------------------------------------------------- 19 Rg 1 -5.193857225474532e+00 -5.193857225474533e+00 8.88178e-16 1.71374e-11 2 -1.251844438025827e+01 -1.251844438025799e+01 2.82441e-13 1.42851e-09 * 3 -2.294185790996745e-01 -2.294185791002539e-01 5.79425e-13 7.04956e-12 ----------------------------------------------------------------------------------------------------- 20 Rg 1 -2.041528849655267e+02 -2.041528849655981e+02 7.14238e-11 4.23884e-09 * 2 -1.301516948330293e+01 -1.301516948330756e+01 4.62919e-12 7.99290e-11 3 1.977767346836556e+02 1.977767346837244e+02 6.87805e-11 1.44109e-09 * ----------------------------------------------------------------------------------------------------- 21 Rg 1 -9.923752685274059e+01 -9.923752685271695e+01 2.36327e-11 5.11733e-11 2 -4.100026994221822e+01 -4.100026994221884e+01 6.25278e-13 3.88916e-10 3 4.186447769177003e+01 4.186447769173967e+01 3.03615e-11 1.23599e-10 ----------------------------------------------------------------------------------------------------- 22 Rg 1 1.130761579883204e+01 1.130761579882105e+01 1.09921e-11 2.07656e-11 2 2.083012854469884e+01 2.083012854470126e+01 2.41585e-12 1.60547e-11 3 -3.775855660706416e+01 -3.775855660706565e+01 1.49214e-12 1.94525e-10 ----------------------------------------------------------------------------------------------------- 23 Rg 1 7.150994661463537e+01 7.150994661463777e+01 2.40163e-12 5.52802e-11 2 -7.009335012603771e+01 -7.009335012606152e+01 2.38174e-11 3.99638e-10 3 7.027406390401234e+01 7.027406390406735e+01 5.50102e-11 1.09921e-10 ----------------------------------------------------------------------------------------------------- 24 Rg 1 2.495829649294238e+01 2.495829649295338e+01 1.10028e-11 1.80187e-10 2 5.189369875421987e+01 5.189369875422125e+01 1.38556e-12 2.45493e-11 3 5.210654683400718e+01 5.210654683408102e+01 7.38396e-11 1.67908e-10 ----------------------------------------------------------------------------------------------------- 25 Rg 1 -1.700460880086840e+01 -1.700460880087335e+01 4.94893e-12 3.10649e-11 2 1.617842489460708e+01 1.617842489461333e+01 6.24922e-12 1.29564e-10 3 -1.740521092115290e+00 -1.740521092114464e+00 8.26006e-13 2.62503e-11 ----------------------------------------------------------------------------------------------------- 26 Rg 1 -4.987102916511277e+01 -4.987102916511980e+01 7.02727e-12 1.59339e-10 2 1.041791718065656e+02 1.041791718066082e+02 4.26468e-11 1.67205e-10 3 -6.983513077968865e+01 -6.983513077971533e+01 2.66738e-11 6.27978e-11 ----------------------------------------------------------------------------------------------------- 27 Rg 1 -2.177381860420119e+02 -2.177381860420115e+02 4.54747e-13 1.74160e-09 * 2 -9.880442966357708e+01 -9.880442966356505e+01 1.20366e-11 4.21991e-10 3 2.365177270905405e+02 2.365177270906102e+02 6.96900e-11 1.17268e-10 ----------------------------------------------------------------------------------------------------- 28 Rg 1 -1.120595455258679e+00 -1.120595455260250e+00 1.57074e-12 1.53828e-11 2 -2.626036280400608e+00 -2.626036280401795e+00 1.18705e-12 1.10623e-11 3 2.026865324488921e+00 2.026865324493574e+00 4.65228e-12 6.29541e-12 ----------------------------------------------------------------------------------------------------- 29 Rg 1 2.465649898232226e+02 2.465649898231085e+02 1.14056e-10 7.87281e-11 2 -2.943434227059923e+01 -2.943434227059939e+01 1.52767e-13 6.85283e-11 3 -1.226413763023798e+02 -1.226413763022331e+02 1.46727e-10 3.33486e-10 ----------------------------------------------------------------------------------------------------- 30 Rg 1 -3.787352042607429e+00 -3.787352042606915e+00 5.13811e-13 1.55929e-11 2 -6.035970806432843e+00 -6.035970806435064e+00 2.22133e-12 1.70264e-12 3 -4.494350738725089e+00 -4.494350738729306e+00 4.21707e-12 8.58336e-12 ----------------------------------------------------------------------------------------------------- 31 Rg 1 -8.231930826499005e+00 -8.231930826492539e+00 6.46594e-12 2.41425e-11 2 1.458666986974082e+01 1.458666986972979e+01 1.10365e-11 9.31983e-11 3 1.080116453546091e+01 1.080116453545708e+01 3.82450e-12 1.31060e-11 ----------------------------------------------------------------------------------------------------- 32 Rg 1 1.047674093806464e+02 1.047674093806346e+02 1.17950e-11 4.05521e-10 2 1.126233944417062e+02 1.126233944416904e+02 1.58451e-11 8.04931e-10 3 4.881246839633435e+01 4.881246839629960e+01 3.47455e-11 1.93019e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 2.58190e-12 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 = Rh | a0 = 3.9057397842407227 | (Configuration in file "config-Rh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rh 1 -5.440023710713244e+01 -5.440023710716871e+01 3.62661e-11 7.69660e-11 2 -3.024538619745377e+01 -3.024538619744316e+01 1.06084e-11 1.57705e-11 3 -3.331457334939596e+01 -3.331457334941820e+01 2.22400e-11 6.91784e-11 ----------------------------------------------------------------------------------------------------- 2 Rh 1 3.440646942750982e+01 3.440646942748178e+01 2.80380e-11 3.94422e-11 2 3.685192704635059e+01 3.685192704635842e+01 7.83018e-12 7.70939e-11 3 -1.622884611033578e+01 -1.622884611032490e+01 1.08784e-11 1.70282e-11 ----------------------------------------------------------------------------------------------------- 3 Rh 1 3.158061369382868e+01 3.158061369386363e+01 3.49480e-11 6.72387e-11 2 -1.134061413489877e+01 -1.134061413490191e+01 3.13882e-12 2.74962e-11 3 6.190573402464850e+01 6.190573402463298e+01 1.55183e-11 1.78517e-10 ----------------------------------------------------------------------------------------------------- 4 Rh 1 -2.336973285928865e+00 -2.336973285927973e+00 8.92619e-13 1.93183e-11 2 -6.781227084425807e+01 -6.781227084427019e+01 1.21219e-11 1.43203e-10 3 -7.064106006852759e+01 -7.064106006851775e+01 9.84812e-12 9.55396e-11 ----------------------------------------------------------------------------------------------------- 5 Rh 1 -1.760768594601791e+01 -1.760768594603604e+01 1.81295e-11 2.55369e-11 2 -8.261580432277629e+00 -8.261580432279334e+00 1.70530e-12 1.86162e-11 3 -2.772291563206061e+01 -2.772291563206695e+01 6.34159e-12 2.36824e-11 ----------------------------------------------------------------------------------------------------- 6 Rh 1 9.763790647875696e+00 9.763790647878835e+00 3.13882e-12 3.10205e-11 2 -2.216999638885470e+01 -2.216999638885317e+01 1.52767e-12 1.31791e-10 3 -5.117384952226050e+01 -5.117384952226820e+01 7.70228e-12 3.97144e-10 ----------------------------------------------------------------------------------------------------- 7 Rh 1 1.834160376607378e+01 1.834160376608078e+01 7.00240e-12 1.98135e-11 2 -9.874612600430176e+00 -9.874612600431826e+00 1.65024e-12 3.22924e-11 3 2.916029629793217e+01 2.916029629794165e+01 9.47864e-12 6.62546e-11 ----------------------------------------------------------------------------------------------------- 8 Rh 1 -1.957743602214095e+01 -1.957743602214547e+01 4.52260e-12 9.75895e-11 2 -1.227894925332119e+00 -1.227894925320024e+00 1.20959e-11 8.06346e-11 3 2.206334782424834e+01 2.206334782424793e+01 4.08562e-13 6.30855e-11 ----------------------------------------------------------------------------------------------------- 9 Rh 1 -5.911947588241482e+01 -5.911947588243812e+01 2.33058e-11 7.68239e-11 2 -1.007788741727921e+01 -1.007788741727664e+01 2.56328e-12 9.19087e-12 3 -4.342125900512477e+01 -4.342125900511650e+01 8.27072e-12 1.92131e-11 ----------------------------------------------------------------------------------------------------- 10 Rh 1 2.938247533218129e+01 2.938247533218253e+01 1.23634e-12 6.73097e-11 2 3.275145953440703e+01 3.275145953442053e+01 1.35003e-11 8.78728e-11 3 -2.909696177732350e+01 -2.909696177734507e+01 2.15650e-11 7.86500e-11 ----------------------------------------------------------------------------------------------------- 11 Rh 1 4.809304489208847e+01 4.809304489209933e+01 1.08571e-11 9.88472e-10 * 2 -2.561820179258369e+01 -2.561820179258658e+01 2.88836e-12 2.39929e-10 3 6.189900893735778e+01 6.189900893735577e+01 2.01084e-12 6.40057e-11 ----------------------------------------------------------------------------------------------------- 12 Rh 1 -1.544562605336788e+01 -1.544562605335076e+01 1.71205e-11 6.76010e-11 2 -1.928712630626204e-01 -1.928712630586577e-01 3.96272e-12 2.85855e-11 3 2.044179923293347e+01 2.044179923295670e+01 2.32312e-11 6.05311e-11 ----------------------------------------------------------------------------------------------------- 13 Rh 1 -1.690276451391458e+01 -1.690276451391447e+01 1.06581e-13 2.10854e-11 2 -7.069872533366129e+01 -7.069872533369649e+01 3.52003e-11 2.26791e-10 3 -8.904704149322566e+01 -8.904704149321554e+01 1.01181e-11 1.49555e-10 ----------------------------------------------------------------------------------------------------- 14 Rh 1 1.864427535696127e+01 1.864427535696114e+01 1.27898e-13 1.15428e-11 2 3.630257831314343e+00 3.630257831314426e+00 8.39329e-14 1.92788e-11 3 -1.289341523729759e+01 -1.289341523729088e+01 6.70930e-12 5.39160e-11 ----------------------------------------------------------------------------------------------------- 15 Rh 1 1.467150350552745e+01 1.467150350551234e+01 1.51186e-11 4.38547e-11 2 3.276690934069481e+01 3.276690934070381e+01 9.00258e-12 1.16323e-10 3 4.969236630437656e+01 4.969236630439057e+01 1.40119e-11 1.33944e-10 ----------------------------------------------------------------------------------------------------- 16 Rh 1 -1.956927766823462e+01 -1.956927766823281e+01 1.80478e-12 5.31003e-10 * 2 7.606493203085022e+01 7.606493203085581e+01 5.59908e-12 1.89800e-09 * 3 9.434907466201101e+01 9.434907466202402e+01 1.30171e-11 2.09312e-10 ----------------------------------------------------------------------------------------------------- 17 Rh 1 -9.218030401250845e+00 -9.218030401264610e+00 1.37650e-11 2.44516e-11 2 -2.829135377939854e+01 -2.829135377940223e+01 3.69127e-12 8.20535e-11 3 -4.161281916072776e+01 -4.161281916072339e+01 4.36984e-12 4.53610e-11 ----------------------------------------------------------------------------------------------------- 18 Rh 1 -7.525061397074198e+01 -7.525061397068578e+01 5.62039e-11 2.62133e-10 2 -1.402877405465327e+02 -1.402877405464296e+02 1.03114e-10 1.50743e-09 * 3 -1.041393081288011e+02 -1.041393081287955e+02 5.64171e-12 4.46363e-11 ----------------------------------------------------------------------------------------------------- 19 Rh 1 -1.431022337100830e+01 -1.431022337101509e+01 6.78924e-12 2.92081e-10 2 -1.288024677799758e+01 -1.288024677798866e+01 8.92264e-12 3.14291e-11 3 2.979128678017752e+01 2.979128678018075e+01 3.23297e-12 1.49125e-10 ----------------------------------------------------------------------------------------------------- 20 Rh 1 -1.158721493709240e+01 -1.158721493709190e+01 5.00933e-13 1.08606e-11 2 3.504258429282930e+01 3.504258429281325e+01 1.60441e-11 6.52207e-11 3 4.070901402856371e+01 4.070901402857731e+01 1.36069e-11 2.12530e-10 ----------------------------------------------------------------------------------------------------- 21 Rh 1 1.521534248005180e+01 1.521534248005559e+01 3.79607e-12 6.12541e-11 2 -3.243889145490179e+01 -3.243889145490264e+01 8.45546e-13 9.11271e-11 3 -5.416802361177474e+01 -5.416802361176119e+01 1.35572e-11 5.23471e-10 * ----------------------------------------------------------------------------------------------------- 22 Rh 1 2.360413518928608e+01 2.360413518932850e+01 4.24158e-11 1.55165e-10 2 2.086423282653013e+01 2.086423282652996e+01 1.70530e-13 1.09420e-10 3 -2.774514670443379e+01 -2.774514670443862e+01 4.82814e-12 6.52598e-11 ----------------------------------------------------------------------------------------------------- 23 Rh 1 1.680634194286328e+00 1.680634194299431e+00 1.31022e-11 4.13503e-11 2 -8.062009819926113e+00 -8.062009819912602e+00 1.35110e-11 2.42881e-11 3 7.369039264217962e+00 7.369039264217193e+00 7.69163e-13 3.37046e-11 ----------------------------------------------------------------------------------------------------- 24 Rh 1 8.269110010633101e+00 8.269110010643439e+00 1.03384e-11 7.73941e-11 2 1.782748090048616e+01 1.782748090048540e+01 7.63833e-13 6.43041e-11 3 5.043054299078559e+01 5.043054299082571e+01 4.01172e-11 1.16700e-10 ----------------------------------------------------------------------------------------------------- 25 Rh 1 -4.286258142951108e-02 -4.286258142552949e-02 3.98159e-12 3.15241e-11 2 7.615169930026894e+01 7.615169930027653e+01 7.58860e-12 3.99041e-11 3 7.569324846454379e+01 7.569324846456084e+01 1.70530e-11 1.42620e-10 ----------------------------------------------------------------------------------------------------- 26 Rh 1 -2.381716757261224e+01 -2.381716757269121e+01 7.89697e-11 1.45029e-10 2 3.950383755394488e+00 3.950383755406412e+00 1.19238e-11 3.24287e-11 3 -2.235511941378069e+01 -2.235511941378369e+01 2.99849e-12 3.80425e-11 ----------------------------------------------------------------------------------------------------- 27 Rh 1 -1.791152329665873e+01 -1.791152329666487e+01 6.14619e-12 4.12541e-11 2 8.258458061582587e+01 8.258458061590544e+01 7.95666e-11 8.59899e-11 3 9.172557313019806e+01 9.172557313018818e+01 9.87654e-12 5.52248e-10 * ----------------------------------------------------------------------------------------------------- 28 Rh 1 4.013489430234524e+00 4.013489430229491e+00 5.03331e-12 2.38775e-10 2 -4.427171916266376e+00 -4.427171916278163e+00 1.17870e-11 4.15268e-11 3 -3.662901745035556e+00 -3.662901745035660e+00 1.04361e-13 1.54580e-10 ----------------------------------------------------------------------------------------------------- 29 Rh 1 7.728234623607644e+01 7.728234623609073e+01 1.42961e-11 1.72449e-10 2 6.386875359084443e+01 6.386875359081395e+01 3.04823e-11 7.71365e-11 3 -2.863178104374687e+01 -2.863178104373630e+01 1.05729e-11 3.05818e-11 ----------------------------------------------------------------------------------------------------- 30 Rh 1 1.028126486808242e+01 1.028126486808591e+01 3.49054e-12 7.06741e-11 2 2.322745637582385e+01 2.322745637586658e+01 4.27391e-11 1.31170e-10 3 -3.601915041208044e+01 -3.601915041207400e+01 6.43041e-12 1.02126e-10 ----------------------------------------------------------------------------------------------------- 31 Rh 1 1.454614352654677e+01 1.454614352654722e+01 4.52971e-13 9.99556e-12 2 -3.205550455737005e+01 -3.205550455737202e+01 1.96820e-12 1.09239e-10 3 2.091629890375759e+01 2.091629890374258e+01 1.50031e-11 3.39568e-11 ----------------------------------------------------------------------------------------------------- 32 Rh 1 -2.679129947297882e+00 -2.679129947292323e+00 5.55911e-12 4.68288e-11 2 1.038030274086507e+01 1.038030274086935e+01 4.28280e-12 7.24327e-11 3 3.572754157018095e+01 3.572754157024526e+01 6.43183e-11 1.27471e-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 = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 9.28919e-11 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 = Rn | a0 = 4.125791549682617 | (Configuration in file "config-Rn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rn 1 -5.495130347800771e-01 -5.495130347801083e-01 3.11973e-14 2.71116e-13 2 -9.042001106229337e-01 -9.042001106226321e-01 3.01648e-13 2.71672e-13 3 -3.880634246551137e-01 -3.880634246551382e-01 2.44804e-14 2.81752e-12 ----------------------------------------------------------------------------------------------------- 2 Rn 1 6.564825792750699e-01 6.564825792749439e-01 1.26010e-13 1.63397e-11 * 2 7.021133575390621e-01 7.021133575391261e-01 6.39488e-14 9.26037e-13 3 -8.735551533684845e-02 -8.735551533691009e-02 6.16451e-14 6.63553e-13 ----------------------------------------------------------------------------------------------------- 3 Rn 1 4.421941600248874e-02 4.421941600246354e-02 2.51951e-14 2.17201e-13 2 -1.234575220864083e-01 -1.234575220863658e-01 4.24660e-14 1.18489e-13 3 1.600496703631146e-01 1.600496703631377e-01 2.31482e-14 2.91184e-13 ----------------------------------------------------------------------------------------------------- 4 Rn 1 -1.172422072138118e-01 -1.172422072139609e-01 1.49131e-13 6.99302e-14 2 4.115121685055347e-01 4.115121685056990e-01 1.64313e-13 1.13076e-12 3 3.808637753742886e-01 3.808637753744328e-01 1.44273e-13 7.72993e-13 ----------------------------------------------------------------------------------------------------- 5 Rn 1 -6.935581080704821e-01 -6.935581080708401e-01 3.57936e-13 1.46083e-12 2 6.559050956185893e-02 6.559050956183682e-02 2.21073e-14 9.34947e-14 3 -7.425996132398200e-01 -7.425996132399746e-01 1.54543e-13 5.22415e-12 ----------------------------------------------------------------------------------------------------- 6 Rn 1 2.720114060031902e-02 2.720114060035071e-02 3.16969e-14 2.24553e-13 2 -1.834576221990315e-01 -1.834576221990867e-01 5.51503e-14 8.56482e-13 3 -1.227542748609377e-01 -1.227542748609323e-01 5.39846e-15 5.60815e-13 ----------------------------------------------------------------------------------------------------- 7 Rn 1 9.020182335844690e-01 9.020182335845317e-01 6.27276e-14 1.60837e-11 * 2 -3.141219707206781e-02 -3.141219707182995e-02 2.37851e-13 2.52409e-13 3 4.818040406649071e-01 4.818040406649204e-01 1.33227e-14 2.54380e-12 ----------------------------------------------------------------------------------------------------- 8 Rn 1 5.942414188160551e-01 5.942414188158377e-01 2.17382e-13 8.48921e-12 * 2 -4.532484142453777e-01 -4.532484142449366e-01 4.41092e-13 3.09253e-13 3 -6.554521043833487e-02 -6.554521043831285e-02 2.20240e-14 1.39221e-12 ----------------------------------------------------------------------------------------------------- 9 Rn 1 -1.209688996883404e-02 -1.209688996884144e-02 7.40033e-15 9.85682e-13 2 -4.815570521553496e-02 -4.815570521564385e-02 1.08885e-13 1.05464e-12 3 -2.397510154871401e-02 -2.397510154870037e-02 1.36453e-14 1.12174e-13 ----------------------------------------------------------------------------------------------------- 10 Rn 1 -9.352902692957774e-01 -9.352902692956120e-01 1.65423e-13 1.61361e-11 * 2 -1.178188630260642e-02 -1.178188630253440e-02 7.20222e-14 1.49584e-12 3 -9.700811079128300e-01 -9.700811079133704e-01 5.40457e-13 2.53864e-12 ----------------------------------------------------------------------------------------------------- 11 Rn 1 -6.509295290901035e-01 -6.509295290898415e-01 2.62013e-13 2.27496e-12 2 5.445658766346602e-01 5.445658766347470e-01 8.68194e-14 1.46050e-12 3 -2.975203801102956e-01 -2.975203801104122e-01 1.16573e-13 6.30440e-13 ----------------------------------------------------------------------------------------------------- 12 Rn 1 -2.925572170260629e-02 -2.925572170264749e-02 4.11962e-14 1.85449e-13 2 6.530786271168694e-03 6.530786271199760e-03 3.10654e-14 1.79344e-13 3 1.243636445382576e-01 1.243636445382174e-01 4.02456e-14 3.23852e-13 ----------------------------------------------------------------------------------------------------- 13 Rn 1 -1.293287438408566e-01 -1.293287438407925e-01 6.41709e-14 7.28029e-14 2 -1.822185300400023e-01 -1.822185300402213e-01 2.19019e-13 7.18592e-13 3 -2.569308371276325e-02 -2.569308371276690e-02 3.64986e-15 6.51840e-14 ----------------------------------------------------------------------------------------------------- 14 Rn 1 9.323065270037881e-02 9.323065270041425e-02 3.54439e-14 1.80994e-13 2 8.377824355081051e-02 8.377824355072239e-02 8.81240e-14 7.45792e-14 3 1.886074246561235e-02 1.886074246570988e-02 9.75262e-14 2.81998e-12 ----------------------------------------------------------------------------------------------------- 15 Rn 1 2.252829065378139e-02 2.252829065376420e-02 1.71842e-14 4.83225e-14 2 -8.113554393096380e-02 -8.113554393096958e-02 5.78704e-15 8.11323e-13 3 -1.065444664214365e-01 -1.065444664214342e-01 2.33147e-15 3.50608e-13 ----------------------------------------------------------------------------------------------------- 16 Rn 1 9.731176301622251e-01 9.731176301621955e-01 2.95319e-14 3.85514e-12 2 9.179325667402653e-02 9.179325667398916e-02 3.73729e-14 8.95950e-14 3 9.459980229493570e-01 9.459980229495564e-01 1.99396e-13 3.00249e-12 ----------------------------------------------------------------------------------------------------- 17 Rn 1 2.010743319867870e-02 2.010743319867714e-02 1.56125e-15 6.19539e-14 2 -8.394170370488965e-03 -8.394170370512854e-03 2.38889e-14 5.33410e-14 3 6.074519556195201e-03 6.074519556101330e-03 9.38702e-14 5.94840e-13 ----------------------------------------------------------------------------------------------------- 18 Rn 1 9.103511010640488e-01 9.103511010636290e-01 4.19775e-13 4.68281e-12 2 -1.373205636564573e+00 -1.373205636565071e+00 4.98268e-13 2.99405e-12 3 -5.658774444914854e-01 -5.658774444914121e-01 7.32747e-14 1.37834e-12 ----------------------------------------------------------------------------------------------------- 19 Rn 1 5.488759312082251e-02 5.488759312075877e-02 6.37407e-14 3.04423e-13 2 -1.536085032051713e-01 -1.536085032050710e-01 1.00281e-13 1.93096e-13 3 2.786201832941841e-02 2.786201832936716e-02 5.12541e-14 3.62425e-13 ----------------------------------------------------------------------------------------------------- 20 Rn 1 -3.616279832285109e-01 -3.616279832283761e-01 1.34781e-13 2.42928e-12 2 -2.319840780710152e-01 -2.319840780709722e-01 4.29934e-14 2.72365e-13 3 3.651590095891529e-01 3.651590095894785e-01 3.25573e-13 1.69575e-12 ----------------------------------------------------------------------------------------------------- 21 Rn 1 -3.732582907040435e-01 -3.732582907039838e-01 5.97300e-14 1.74544e-12 2 -9.844769009844667e-02 -9.844769009843841e-02 8.25728e-15 1.99327e-13 3 1.566992120003955e-01 1.566992120003612e-01 3.43059e-14 1.79257e-12 ----------------------------------------------------------------------------------------------------- 22 Rn 1 6.875530116333299e-02 6.875530116335468e-02 2.16910e-14 4.49890e-13 2 2.074823310302093e-01 2.074823310301689e-01 4.04121e-14 9.89070e-13 3 -1.543700887719044e-01 -1.543700887718799e-01 2.45082e-14 6.95527e-13 ----------------------------------------------------------------------------------------------------- 23 Rn 1 4.637833505934329e-02 4.637833505941401e-02 7.07143e-14 2.26187e-13 2 -1.148838692759607e-01 -1.148838692758702e-01 9.04554e-14 6.47385e-13 3 1.858623205523549e-01 1.858623205524405e-01 8.56260e-14 3.22214e-13 ----------------------------------------------------------------------------------------------------- 24 Rn 1 2.219459078779143e-01 2.219459078779039e-01 1.04083e-14 4.18526e-13 2 6.615447927087197e-02 6.615447927062852e-02 2.43444e-13 2.69618e-13 3 1.571786217218175e-01 1.571786217216446e-01 1.72917e-13 9.91707e-14 ----------------------------------------------------------------------------------------------------- 25 Rn 1 -1.453740273468717e+00 -1.453740273469181e+00 4.63851e-13 2.69051e-12 2 1.069099805568512e+00 1.069099805567814e+00 6.97886e-13 7.23177e-12 * 3 -6.722281014750061e-01 -6.722281014752327e-01 2.26597e-13 1.01652e-12 ----------------------------------------------------------------------------------------------------- 26 Rn 1 -4.507255836223644e-01 -4.507255836224013e-01 3.69149e-14 1.01846e-12 2 2.378397244168840e-01 2.378397244166910e-01 1.93040e-13 1.17414e-12 3 -2.819207596419639e-01 -2.819207596417268e-01 2.37088e-13 2.05669e-13 ----------------------------------------------------------------------------------------------------- 27 Rn 1 5.627936722020561e-01 5.627936722016219e-01 4.34208e-13 3.96716e-12 2 4.463105509029801e-01 4.463105509027582e-01 2.21878e-13 1.69681e-12 3 8.341998683697267e-01 8.341998683693316e-01 3.95128e-13 6.69409e-12 * ----------------------------------------------------------------------------------------------------- 28 Rn 1 -1.229052157249107e-02 -1.229052157244569e-02 4.53856e-14 2.01108e-13 2 -1.026719517230429e-03 -1.026719517206685e-03 2.37440e-14 5.21791e-13 3 -1.912173030315936e-03 -1.912173030359990e-03 4.40542e-14 1.37988e-13 ----------------------------------------------------------------------------------------------------- 29 Rn 1 2.010461638224758e-01 2.010461638225368e-01 6.10345e-14 1.22097e-12 2 -3.650831553589926e-01 -3.650831553584569e-01 5.35683e-13 1.08830e-12 3 7.964766080162478e-02 7.964766080137402e-02 2.50758e-13 5.94760e-13 ----------------------------------------------------------------------------------------------------- 30 Rn 1 9.741828358050626e-02 9.741828358053169e-02 2.54241e-14 1.46763e-12 2 5.010646564354333e-01 5.010646564355442e-01 1.10911e-13 4.84390e-13 3 -1.288705882487015e-02 -1.288705882483307e-02 3.70728e-14 2.25075e-13 ----------------------------------------------------------------------------------------------------- 31 Rn 1 1.137775591236579e-01 1.137775591237168e-01 5.88696e-14 6.45761e-13 2 -2.980035785747844e-01 -2.980035785744635e-01 3.20910e-13 3.43225e-13 3 2.211845453532887e-01 2.211845453530531e-01 2.35645e-13 2.76279e-13 ----------------------------------------------------------------------------------------------------- 32 Rn 1 1.583564445510514e-01 1.583564445511914e-01 1.39971e-13 1.52536e-12 2 2.298691863895776e-01 2.298691863892127e-01 3.64903e-13 9.37972e-13 3 3.735201318431284e-01 3.735201318431841e-01 5.57332e-14 8.36775e-13 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 2.31261e-11 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 = Ru | a0 = 4.0157575607299805 | (Configuration in file "config-Ru.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ru 1 -7.580853244645982e+00 -7.580853244648418e+00 2.43627e-12 1.58851e-11 2 2.709713081354431e+00 2.709713081352839e+00 1.59250e-12 3.94449e-11 3 -9.150661262512488e+00 -9.150661262509423e+00 3.06422e-12 6.29008e-12 ----------------------------------------------------------------------------------------------------- 2 Ru 1 -1.266351812172655e+00 -1.266351812179035e+00 6.37956e-12 2.28684e-11 2 -1.623219233639407e+01 -1.623219233639932e+01 5.25446e-12 3.98863e-11 3 -1.349196734961085e+01 -1.349196734960945e+01 1.40510e-12 3.40545e-11 ----------------------------------------------------------------------------------------------------- 3 Ru 1 5.911728879141886e+00 5.911728879154232e+00 1.23466e-11 6.56222e-11 2 -2.429688549093425e+00 -2.429688549098988e+00 5.56266e-12 1.81850e-11 3 1.675317291381365e+01 1.675317291380005e+01 1.35998e-11 5.35998e-11 ----------------------------------------------------------------------------------------------------- 4 Ru 1 -7.371083143149090e+00 -7.371083143153533e+00 4.44267e-12 1.37774e-11 2 -1.398143344256753e+01 -1.398143344256794e+01 4.10338e-13 7.21840e-11 3 -5.934938252576314e+00 -5.934938252583685e+00 7.37099e-12 1.24327e-11 ----------------------------------------------------------------------------------------------------- 5 Ru 1 2.951860249610385e+00 2.951860249620214e+00 9.82903e-12 1.56102e-11 2 -2.402297440932517e+01 -2.402297440932486e+01 3.09086e-13 4.20499e-11 3 -2.579190568619280e+01 -2.579190568617373e+01 1.90745e-11 1.27866e-10 ----------------------------------------------------------------------------------------------------- 6 Ru 1 1.249172978053637e+01 1.249172978052799e+01 8.37552e-12 6.25135e-11 2 1.868847350267113e+01 1.868847350267122e+01 8.88178e-14 6.07159e-11 3 -2.121755069667700e+01 -2.121755069669490e+01 1.79057e-11 5.24345e-11 ----------------------------------------------------------------------------------------------------- 7 Ru 1 -7.348277777624026e-01 -7.348277777620018e-01 4.00791e-13 8.32834e-12 2 -1.498838137095090e+01 -1.498838137096821e+01 1.73159e-11 4.03872e-11 3 1.099661808778794e+01 1.099661808778320e+01 4.73577e-12 4.12950e-11 ----------------------------------------------------------------------------------------------------- 8 Ru 1 9.433832456384195e+00 9.433832456395274e+00 1.10791e-11 1.05073e-10 2 1.780973251578389e+01 1.780973251577457e+01 9.32232e-12 5.91740e-11 3 4.093234221388477e+01 4.093234221388254e+01 2.23110e-12 5.05267e-11 ----------------------------------------------------------------------------------------------------- 9 Ru 1 -1.076369646825523e+01 -1.076369646825285e+01 2.38387e-12 4.07887e-11 2 9.798129109790922e+00 9.798129109793857e+00 2.93454e-12 5.55165e-11 3 7.321069929728102e-02 7.321069929491122e-02 2.36980e-12 6.02733e-11 ----------------------------------------------------------------------------------------------------- 10 Ru 1 -4.897730275222640e+01 -4.897730275219848e+01 2.79243e-11 2.64585e-10 * 2 4.612178968728482e+01 4.612178968726109e+01 2.37250e-11 5.49534e-11 3 2.354981306315497e+00 2.354981306305062e+00 1.04357e-11 3.28271e-11 ----------------------------------------------------------------------------------------------------- 11 Ru 1 -2.626400274037575e+01 -2.626400274036159e+01 1.41611e-11 3.40314e-11 2 1.632610602590837e+01 1.632610602591089e+01 2.52243e-12 2.93813e-10 * 3 -5.472647161906005e+01 -5.472647161902947e+01 3.05818e-11 4.08278e-11 ----------------------------------------------------------------------------------------------------- 12 Ru 1 -2.059551850851744e+01 -2.059551850851207e+01 5.37170e-12 1.35422e-10 2 2.755725027187486e+00 2.755725027190889e+00 3.40306e-12 1.90564e-10 3 -2.467840091764959e+01 -2.467840091762825e+01 2.13483e-11 2.80380e-11 ----------------------------------------------------------------------------------------------------- 13 Ru 1 4.276784445561176e+01 4.276784445560515e+01 6.60805e-12 6.78781e-11 2 -4.702506731818894e+01 -4.702506731814731e+01 4.16236e-11 2.40561e-10 * 3 -9.316860115226634e+00 -9.316860115236675e+00 1.00417e-11 2.92673e-11 ----------------------------------------------------------------------------------------------------- 14 Ru 1 3.536771435390936e+00 3.536771435397118e+00 6.18261e-12 2.96847e-11 2 1.148565785169203e+01 1.148565785167547e+01 1.65592e-11 2.59472e-11 3 -6.248987924898650e+00 -6.248987924894531e+00 4.11848e-12 1.88978e-11 ----------------------------------------------------------------------------------------------------- 15 Ru 1 1.183776064443069e+01 1.183776064443916e+01 8.46789e-12 4.77343e-11 2 -1.976618237064111e+01 -1.976618237065449e+01 1.33795e-11 2.11280e-11 3 1.599180085880729e+01 1.599180085880703e+01 2.64677e-13 2.70308e-11 ----------------------------------------------------------------------------------------------------- 16 Ru 1 4.521435925153444e-01 4.521435925171288e-01 1.78435e-12 3.01342e-11 2 1.299518009285582e+01 1.299518009285133e+01 4.48530e-12 2.10669e-10 3 3.679279148247847e+00 3.679279148242555e+00 5.29221e-12 4.59440e-10 * ----------------------------------------------------------------------------------------------------- 17 Ru 1 -6.595543691380815e+00 -6.595543691384858e+00 4.04299e-12 1.31700e-10 2 -2.140034870538486e+01 -2.140034870538283e+01 2.03570e-12 5.38201e-11 3 -2.906811826192778e+01 -2.906811826189799e+01 2.97860e-11 1.85224e-10 ----------------------------------------------------------------------------------------------------- 18 Ru 1 -3.699332307769368e+01 -3.699332307767616e+01 1.75220e-11 2.17142e-10 * 2 -3.956126566360651e+01 -3.956126566360201e+01 4.49774e-12 3.15623e-11 3 -9.881356512729026e+00 -9.881356512687649e+00 4.13767e-11 8.80434e-11 ----------------------------------------------------------------------------------------------------- 19 Ru 1 3.284631019344265e+01 3.284631019342241e+01 2.02363e-11 5.32694e-11 2 -2.992439900459951e+01 -2.992439900458248e+01 1.70246e-11 9.38449e-11 3 9.999117168235070e+00 9.999117168248210e+00 1.31397e-11 7.46958e-11 ----------------------------------------------------------------------------------------------------- 20 Ru 1 -2.835550899456361e+01 -2.835550899456011e+01 3.49942e-12 1.39451e-10 2 4.909830966396486e+01 4.909830966396105e+01 3.80851e-12 9.36708e-11 3 2.478263042707674e+01 2.478263042707597e+01 7.67386e-13 8.13607e-11 ----------------------------------------------------------------------------------------------------- 21 Ru 1 -1.211850349461044e+01 -1.211850349460220e+01 8.24585e-12 4.41176e-11 2 -7.737968435507111e+00 -7.737968435519916e+00 1.28049e-11 6.28368e-11 3 -1.256869268156442e+01 -1.256869268154966e+01 1.47633e-11 7.21645e-11 ----------------------------------------------------------------------------------------------------- 22 Ru 1 1.150641218543168e+01 1.150641218544302e+01 1.13438e-11 2.92157e-11 2 1.227461528084299e+01 1.227461528083991e+01 3.08376e-12 3.70157e-11 3 -1.355796731786536e+01 -1.355796731786043e+01 4.92406e-12 1.42037e-11 ----------------------------------------------------------------------------------------------------- 23 Ru 1 2.730768698210138e+01 2.730768698211145e+01 1.00684e-11 1.04404e-10 2 -2.481621823811239e+01 -2.481621823811116e+01 1.22924e-12 2.30678e-11 3 9.778172891563804e+00 9.778172891568699e+00 4.89564e-12 5.31042e-11 ----------------------------------------------------------------------------------------------------- 24 Ru 1 -1.371564889652889e+01 -1.371564889653757e+01 8.68106e-12 6.59810e-11 2 2.697239485174795e+01 2.697239485176354e+01 1.55929e-11 1.19144e-10 3 3.185152911664836e+01 3.185152911664471e+01 3.64864e-12 3.50795e-11 ----------------------------------------------------------------------------------------------------- 25 Ru 1 -2.157517605474784e+01 -2.157517605475820e+01 1.03562e-11 5.91562e-11 2 -5.571765165417847e+00 -5.571765165389203e+00 2.86438e-11 1.39488e-11 3 1.479066600549296e+01 1.479066600547902e+01 1.39391e-11 8.33786e-11 ----------------------------------------------------------------------------------------------------- 26 Ru 1 4.148909562356734e+01 4.148909562357036e+01 3.01981e-12 3.55627e-11 2 1.544252255808267e+01 1.544252255813326e+01 5.05871e-11 6.97753e-11 3 1.050642185384131e+01 1.050642185385463e+01 1.33209e-11 3.18252e-11 ----------------------------------------------------------------------------------------------------- 27 Ru 1 -1.012013675471701e+01 -1.012013675471716e+01 1.49214e-13 4.80274e-11 2 -1.315555936559634e+01 -1.315555936560629e+01 9.94582e-12 1.27985e-10 3 5.855451356171273e+00 5.855451356172611e+00 1.33760e-12 4.23421e-11 ----------------------------------------------------------------------------------------------------- 28 Ru 1 -1.410670506158830e+01 -1.410670506159566e+01 7.35945e-12 3.03508e-11 2 4.516506377537459e+00 4.516506377524497e+00 1.29621e-11 2.23093e-11 3 1.654663764787333e+01 1.654663764785639e+01 1.69393e-11 5.26192e-11 ----------------------------------------------------------------------------------------------------- 29 Ru 1 5.976012869877022e+01 5.976012869867713e+01 9.30882e-11 3.24029e-10 * 2 2.959546594568447e+01 2.959546594563867e+01 4.57980e-11 1.44151e-10 3 2.438163524476584e+01 2.438163524476533e+01 5.08038e-13 9.43110e-10 * ----------------------------------------------------------------------------------------------------- 30 Ru 1 4.218873005704900e+00 4.218873005731501e+00 2.66009e-11 6.07718e-11 2 1.968224456201608e+01 1.968224456199499e+01 2.10925e-11 5.34151e-11 3 -2.852562674610737e+01 -2.852562674611732e+01 9.94760e-12 2.58176e-11 ----------------------------------------------------------------------------------------------------- 31 Ru 1 -2.769531739686727e+00 -2.769531739697266e+00 1.05391e-11 7.37437e-11 2 -2.295204073282689e+01 -2.295204073279190e+01 3.49907e-11 5.20828e-11 3 2.064734347434741e+01 2.064734347431191e+01 3.54987e-11 4.56239e-11 ----------------------------------------------------------------------------------------------------- 32 Ru 1 3.391536029982541e+00 3.391536029979877e+00 2.66454e-12 3.88485e-11 2 7.292918973807218e+00 7.292918973791337e+00 1.58815e-11 5.54046e-11 3 4.238494930427927e+00 4.238494930440350e+00 1.24230e-11 2.67599e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 3.23696e-11 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 = S | a0 = 2.8880538940429688 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -3.001620812873961e+01 -3.001620812874348e+01 3.86891e-12 1.80243e-10 2 -3.047757911027132e+01 -3.047757911027837e+01 7.04503e-12 1.80655e-11 3 -2.039171102337830e+01 -2.039171102339017e+01 1.18767e-11 7.20810e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 -3.865658498864804e+01 -3.865658498864609e+01 1.95399e-12 2.63711e-10 2 -4.700786041080200e+01 -4.700786041081075e+01 8.74678e-12 3.56124e-11 3 -1.901020053063321e+02 -1.901020053062473e+02 8.47820e-11 3.71813e-10 ----------------------------------------------------------------------------------------------------- 3 S 1 1.814732758606661e+01 1.814732758607585e+01 9.23350e-12 5.70552e-10 2 -5.465196649681379e+01 -5.465196649675188e+01 6.19167e-11 1.81878e-10 3 3.758900604530862e+01 3.758900604532526e+01 1.66409e-11 2.22720e-10 ----------------------------------------------------------------------------------------------------- 4 S 1 -3.067552953847445e+01 -3.067552953846342e+01 1.10276e-11 1.68814e-10 2 2.792251975238079e+01 2.792251975242653e+01 4.57412e-11 3.13747e-10 3 2.226225268151812e+01 2.226225268150642e+01 1.17062e-11 8.97700e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 -9.476627005026839e+02 -9.476627005023344e+02 3.49587e-10 4.16890e-10 2 -1.549471750958946e+03 -1.549471750960588e+03 1.64277e-09 3.93584e-09 * 3 -5.126653262096132e+02 -5.126653262093747e+02 2.38515e-10 2.08047e-10 ----------------------------------------------------------------------------------------------------- 6 S 1 1.132888316108062e+03 1.132888316107592e+03 4.69527e-10 9.36711e-09 * 2 9.162105902897415e+02 9.162105902896542e+02 8.73115e-11 4.54975e-10 3 -2.902601872861031e+02 -2.902601872861484e+02 4.53042e-11 1.99276e-09 ----------------------------------------------------------------------------------------------------- 7 S 1 1.151888409587547e+02 1.151888409588622e+02 1.07477e-10 2.98783e-10 2 -2.742804301298747e+02 -2.742804301299344e+02 5.96856e-11 2.34468e-09 * 3 -1.297769483530667e+02 -1.297769483531458e+02 7.90976e-11 2.05992e-09 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.289759066593803e+02 -2.289759066595586e+02 1.78289e-10 8.89315e-10 2 6.980222405373007e+02 6.980222405372234e+02 7.73070e-11 1.60765e-09 3 8.045382726796556e+02 8.045382726796570e+02 1.36424e-12 1.88902e-09 ----------------------------------------------------------------------------------------------------- 9 S 1 -7.972972017009910e+01 -7.972972017005250e+01 4.65974e-11 1.44254e-10 2 -6.566464604349700e+01 -6.566464604352346e+01 2.64606e-11 3.80723e-10 3 -3.458936110152033e+01 -3.458936110151830e+01 2.03215e-12 4.72511e-11 ----------------------------------------------------------------------------------------------------- 10 S 1 3.404902984980834e+02 3.404902984981172e+02 3.38218e-11 9.50820e-10 2 3.705406805278193e+01 3.705406805278308e+01 1.15108e-12 1.73458e-10 3 -5.074796286184222e+02 -5.074796286180540e+02 3.68232e-10 4.27121e-10 ----------------------------------------------------------------------------------------------------- 11 S 1 1.604686644623274e+01 1.604686644620321e+01 2.95231e-11 1.53271e-10 2 1.054070819970738e+02 1.054070819970456e+02 2.81801e-11 1.09537e-10 3 1.811622263466433e+02 1.811622263464444e+02 1.98952e-10 7.13044e-10 ----------------------------------------------------------------------------------------------------- 12 S 1 -2.881002548762899e+02 -2.881002548762627e+02 2.71143e-11 3.47222e-09 * 2 2.272184655617588e+01 2.272184655617536e+01 5.18696e-13 1.44588e-10 3 5.293258158241852e+02 5.293258158242354e+02 5.02496e-11 4.17299e-09 * ----------------------------------------------------------------------------------------------------- 13 S 1 -7.656404181471528e+01 -7.656404181471711e+01 1.83320e-12 4.51550e-10 2 8.226056405882943e+00 8.226056405838891e+00 4.40519e-11 4.26628e-11 3 -1.636292140574825e+02 -1.636292140575013e+02 1.87583e-11 1.82382e-10 ----------------------------------------------------------------------------------------------------- 14 S 1 8.288351369344608e+01 8.288351369329364e+01 1.52440e-10 3.57133e-10 2 -2.622828917007857e+00 -2.622828917017196e+00 9.33875e-12 3.51670e-11 3 -7.013079356437190e+01 -7.013079356435181e+01 2.00941e-11 2.00100e-09 ----------------------------------------------------------------------------------------------------- 15 S 1 1.000456168708656e+02 1.000456168708838e+02 1.82609e-11 4.04214e-10 2 -4.921318509769935e+00 -4.921318509812377e+00 4.24416e-11 1.36877e-10 3 9.758356478874477e+01 9.758356478870958e+01 3.51861e-11 4.03588e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 -9.389376876319538e+01 -9.389376876327024e+01 7.48628e-11 3.92788e-11 2 4.074081235693789e+01 4.074081235696257e+01 2.46843e-11 9.94433e-10 3 1.220004437767183e+02 1.220004437766645e+02 5.38165e-11 1.84684e-10 ----------------------------------------------------------------------------------------------------- 17 S 1 -1.947405110303774e+01 -1.947405110304614e+01 8.39151e-12 1.43174e-11 2 -1.092933136617520e+02 -1.092933136618074e+02 5.54508e-11 5.78211e-10 3 -1.379866310937743e+02 -1.379866310936507e+02 1.23549e-10 4.03674e-10 ----------------------------------------------------------------------------------------------------- 18 S 1 8.728312339974946e+02 8.728312339970774e+02 4.17117e-10 2.43290e-10 2 -2.823524148839311e+02 -2.823524148839090e+02 2.21121e-11 5.07742e-09 * 3 -3.789329757584675e+02 -3.789329757585387e+02 7.12248e-11 1.95087e-10 ----------------------------------------------------------------------------------------------------- 19 S 1 1.694662786064409e+01 1.694662786066199e+01 1.79021e-11 3.10404e-10 2 -4.792725077897269e+01 -4.792725077899612e+01 2.34266e-11 2.89191e-11 3 1.010481287561778e+02 1.010481287561852e+02 7.38964e-12 1.00911e-10 ----------------------------------------------------------------------------------------------------- 20 S 1 -5.096984928045300e+02 -5.096984928050028e+02 4.72767e-10 8.54641e-10 2 -4.661882850929994e+01 -4.661882850931391e+01 1.39693e-11 2.96524e-10 3 4.717352997791289e+02 4.717352997790121e+02 1.16813e-10 7.00368e-10 ----------------------------------------------------------------------------------------------------- 21 S 1 1.577812658055527e+01 1.577812658055723e+01 1.96110e-12 5.17524e-11 2 5.398303417264747e+00 5.398303417247099e+00 1.76472e-11 2.87397e-11 3 -8.641064306383942e+01 -8.641064306379761e+01 4.18083e-11 4.08647e-10 ----------------------------------------------------------------------------------------------------- 22 S 1 1.876105065875747e+01 1.876105065875442e+01 3.04823e-12 9.90497e-12 2 2.896378390311599e+02 2.896378390312403e+02 8.04334e-11 4.86807e-10 3 1.371335655356998e+02 1.371335655355663e+02 1.33525e-10 3.59535e-10 ----------------------------------------------------------------------------------------------------- 23 S 1 2.080164339790783e+01 2.080164339791111e+01 3.27915e-12 4.19220e-11 2 -1.193025407921053e+02 -1.193025407921841e+02 7.87850e-11 2.95316e-10 3 1.027422414649939e+02 1.027422414649588e+02 3.51577e-11 7.94500e-10 ----------------------------------------------------------------------------------------------------- 24 S 1 7.315449767267179e+01 7.315449767265785e+01 1.39408e-11 9.80009e-10 2 -1.276907451909377e+01 -1.276907451909196e+01 1.81366e-12 4.37989e-10 3 2.671354127412368e+01 2.671354127417339e+01 4.97096e-11 2.72468e-10 ----------------------------------------------------------------------------------------------------- 25 S 1 -4.467898410637616e+02 -4.467898410633550e+02 4.06601e-10 6.12602e-10 2 4.170740405318429e+02 4.170740405318842e+02 4.13252e-11 1.94518e-10 3 -1.429814478071583e+02 -1.429814478070628e+02 9.55822e-11 2.38657e-10 ----------------------------------------------------------------------------------------------------- 26 S 1 -5.556711034102336e+01 -5.556711034102939e+01 6.03251e-12 4.03091e-11 2 2.891266279247106e+01 2.891266279245610e+01 1.49605e-11 3.76623e-11 3 -1.050305141809451e+02 -1.050305141809548e+02 9.70601e-12 7.25365e-10 ----------------------------------------------------------------------------------------------------- 27 S 1 -3.185227811364137e+01 -3.185227811365034e+01 8.97060e-12 4.73541e-11 2 1.308926362366221e+02 1.308926362371054e+02 4.83368e-10 6.92637e-10 3 9.377872010750373e+01 9.377872010747545e+01 2.82796e-11 6.14762e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 -4.667334778377622e+01 -4.667334778378976e+01 1.35358e-11 1.13914e-10 2 -3.518851001972022e+00 -3.518851001962296e+00 9.72555e-12 3.90918e-11 3 4.130838186353579e+01 4.130838186351974e+01 1.60512e-11 6.22862e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 2.795253462201574e+01 2.795253462201693e+01 1.19016e-12 2.63078e-11 2 -1.911524994069940e+02 -1.911524994066660e+02 3.28015e-10 7.86684e-10 3 -1.118335989954349e+02 -1.118335989954361e+02 1.26477e-12 4.24563e-10 ----------------------------------------------------------------------------------------------------- 30 S 1 5.749776845637149e+01 5.749776845638316e+01 1.16671e-11 1.28757e-10 2 2.474649622654587e+01 2.474649622654059e+01 5.28644e-12 3.26523e-10 3 -4.431421830316681e+01 -4.431421830320266e+01 3.58469e-11 2.14584e-11 ----------------------------------------------------------------------------------------------------- 31 S 1 5.395169688873923e+00 5.395169688868755e+00 5.16831e-12 4.55715e-11 2 -2.392928467187193e+01 -2.392928467185417e+01 1.77636e-11 1.80258e-10 3 3.338451112151106e+00 3.338451112150623e+00 4.83613e-13 7.99631e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 9.520403555193683e+00 9.520403555086132e+00 1.07551e-10 8.64251e-11 2 1.129952446187931e+02 1.129952446187839e+02 9.20863e-12 4.93657e-10 3 1.542552926869877e+02 1.542552926869889e+02 1.19371e-12 2.73468e-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 = ----------------------- = 1.12969e-11 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 = Sb | a0 = 3.8232297897338867 | (Configuration in file "config-Sb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sb 1 -8.012600083190387e+01 -8.012600083193037e+01 2.65032e-11 1.44496e-10 2 -1.710224169089759e+00 -1.710224169102691e+00 1.29321e-11 3.85656e-11 3 -9.808137648958994e+01 -9.808137648952668e+01 6.32667e-11 2.36582e-10 ----------------------------------------------------------------------------------------------------- 2 Sb 1 -8.345734956178507e+01 -8.345734956178285e+01 2.21689e-12 2.38344e-10 2 2.044510615665456e+01 2.044510615665778e+01 3.21165e-12 1.34541e-11 3 -1.064359090939662e+02 -1.064359090939478e+02 1.83888e-11 1.09239e-10 ----------------------------------------------------------------------------------------------------- 3 Sb 1 7.347819312605479e+01 7.347819312610135e+01 4.65548e-11 1.14866e-10 2 -2.982716979462264e+01 -2.982716979462360e+01 9.59233e-13 7.37970e-11 3 1.255178085330060e+02 1.255178085330024e+02 3.53850e-12 2.08601e-10 ----------------------------------------------------------------------------------------------------- 4 Sb 1 -2.149871810801374e+01 -2.149871810800645e+01 7.28662e-12 9.64349e-11 2 -5.625872227380549e+01 -5.625872227382690e+01 2.14158e-11 6.09504e-11 3 -7.428574709075774e+01 -7.428574709077138e+01 1.36424e-11 1.15634e-10 ----------------------------------------------------------------------------------------------------- 5 Sb 1 4.526707864017198e+01 4.526707864017163e+01 3.55271e-13 1.37902e-10 2 -8.257212935346615e+01 -8.257212935345575e+01 1.04023e-11 1.87498e-10 3 -3.729526933621848e+01 -3.729526933622102e+01 2.53664e-12 5.32268e-11 ----------------------------------------------------------------------------------------------------- 6 Sb 1 8.664042996919852e+01 8.664042996925112e+01 5.25944e-11 2.68471e-10 2 -8.329905455727550e+01 -8.329905455728139e+01 5.89750e-12 1.78997e-09 * 3 -3.064334796775442e+00 -3.064334796773791e+00 1.65157e-12 2.16600e-11 ----------------------------------------------------------------------------------------------------- 7 Sb 1 1.800763090770307e+01 1.800763090770551e+01 2.44427e-12 1.15442e-10 2 7.328997567904872e-01 7.328997567811726e-01 9.31466e-12 2.85945e-11 3 7.174008304713343e+00 7.174008304694024e+00 1.93188e-11 5.21547e-11 ----------------------------------------------------------------------------------------------------- 8 Sb 1 5.989505049908919e+01 5.989505049905231e+01 3.68772e-11 4.26255e-11 2 4.277774317260509e+01 4.277774317261402e+01 8.92442e-12 1.17836e-10 3 2.097085429033698e+01 2.097085429036016e+01 2.31779e-11 1.51015e-10 ----------------------------------------------------------------------------------------------------- 9 Sb 1 -9.305531929184880e+01 -9.305531929185796e+01 9.15179e-12 3.75877e-11 2 -4.305731353908160e+01 -4.305731353907252e+01 9.08074e-12 5.01402e-10 3 -5.074485715858334e+01 -5.074485715861964e+01 3.62945e-11 8.34888e-11 ----------------------------------------------------------------------------------------------------- 10 Sb 1 4.672386663480216e+01 4.672386663479719e+01 4.96669e-12 3.73866e-10 2 7.625529468426994e+01 7.625529468432522e+01 5.52802e-11 7.04787e-10 * 3 -3.219680433986859e+01 -3.219680433986301e+01 5.57776e-12 1.39195e-11 ----------------------------------------------------------------------------------------------------- 11 Sb 1 7.231801586938940e+01 7.231801586936891e+01 2.04921e-11 1.34293e-10 2 1.718302736942985e+01 1.718302736943382e+01 3.97193e-12 1.31557e-11 3 1.157431626617913e+02 1.157431626618463e+02 5.50529e-11 2.57216e-10 ----------------------------------------------------------------------------------------------------- 12 Sb 1 -5.886790375735750e+01 -5.886790375738245e+01 2.49543e-11 6.46594e-11 2 3.716980888349378e+01 3.716980888349313e+01 6.53699e-13 3.11480e-09 * 3 -5.927168199559090e+01 -5.927168199556877e+01 2.21263e-11 1.33447e-10 ----------------------------------------------------------------------------------------------------- 13 Sb 1 -1.130712223600109e+02 -1.130712223600849e+02 7.39817e-11 1.10674e-10 2 8.606227951272197e+01 8.606227951271572e+01 6.25278e-12 4.01172e-10 3 -2.960035281693862e+01 -2.960035281695894e+01 2.03215e-11 1.06603e-10 ----------------------------------------------------------------------------------------------------- 14 Sb 1 1.158407498876982e+01 1.158407498877576e+01 5.93303e-12 6.52740e-11 2 3.131162706073295e+01 3.131162706072975e+01 3.19389e-12 9.74577e-10 * 3 -1.124128574928257e+01 -1.124128574928008e+01 2.49223e-12 7.32001e-11 ----------------------------------------------------------------------------------------------------- 15 Sb 1 2.930339319639512e+01 2.930339319642236e+01 2.72316e-11 3.04823e-10 2 -1.606573224864244e+01 -1.606573224864454e+01 2.10676e-12 3.81171e-11 3 5.614848208955953e+01 5.614848208956242e+01 2.89191e-12 1.22881e-10 ----------------------------------------------------------------------------------------------------- 16 Sb 1 -2.371498133082037e+01 -2.371498133080825e+01 1.21183e-11 3.09477e-11 2 7.934026910422269e+00 7.934026910430275e+00 8.00604e-12 5.94484e-11 3 -2.277234386100525e+01 -2.277234386099701e+01 8.24230e-12 3.33102e-11 ----------------------------------------------------------------------------------------------------- 17 Sb 1 -7.162519605941036e+01 -7.162519605942489e+01 1.45377e-11 1.83007e-10 2 -1.020765182965803e+02 -1.020765182965695e+02 1.08287e-11 1.27528e-10 3 -1.370608918648717e+01 -1.370608918649360e+01 6.42508e-12 1.02183e-10 ----------------------------------------------------------------------------------------------------- 18 Sb 1 7.469497534021815e+01 7.469497534021646e+01 1.69109e-12 1.92614e-10 2 7.382707717569618e+01 7.382707717567072e+01 2.54516e-11 2.56108e-10 3 4.096303268880757e-01 4.096303268908268e-01 2.75113e-12 4.71851e-11 ----------------------------------------------------------------------------------------------------- 19 Sb 1 8.782271881384549e+00 8.782271881375138e+00 9.41114e-12 5.05018e-11 2 -7.162375566408379e-01 -7.162375566403141e-01 5.23803e-13 3.07491e-10 3 -3.137590937400304e+00 -3.137590937393136e+00 7.16804e-12 5.74532e-11 ----------------------------------------------------------------------------------------------------- 20 Sb 1 -2.223416400000922e+01 -2.223416400000853e+01 6.82121e-13 4.95177e-11 2 3.306887991358534e+01 3.306887991360985e+01 2.45066e-11 4.86864e-11 3 5.109443071852727e+01 5.109443071854292e+01 1.56533e-11 1.45768e-10 ----------------------------------------------------------------------------------------------------- 21 Sb 1 -6.903598787221865e-01 -6.903598787281506e-01 5.96412e-12 2.19200e-11 2 -4.223573792594970e+01 -4.223573792593783e+01 1.18732e-11 8.88747e-11 3 3.243962873873343e+01 3.243962873873838e+01 4.95248e-12 1.24871e-10 ----------------------------------------------------------------------------------------------------- 22 Sb 1 1.654536234719206e+01 1.654536234719474e+01 2.67164e-12 3.67812e-11 2 -3.222340745509110e+01 -3.222340745508497e+01 6.13198e-12 2.14015e-11 3 -5.225152069039525e+01 -5.225152069039619e+01 9.37916e-13 1.10290e-10 ----------------------------------------------------------------------------------------------------- 23 Sb 1 -2.130552333474097e+00 -2.130552333465626e+00 8.47056e-12 2.20042e-11 2 -2.530794371330228e-01 -2.530794371318469e-01 1.17589e-12 1.14106e-10 3 3.480716711103935e+00 3.480716711104258e+00 3.22853e-13 4.82854e-11 ----------------------------------------------------------------------------------------------------- 24 Sb 1 -7.754210013461231e+01 -7.754210013460927e+01 3.04112e-12 1.00826e-10 2 -8.159527925017878e+01 -8.159527925021413e+01 3.53566e-11 6.46864e-10 * 3 3.059389262264621e+01 3.059389262267796e+01 3.17577e-11 8.01279e-11 ----------------------------------------------------------------------------------------------------- 25 Sb 1 -2.179712426712474e+01 -2.179712426711787e+01 6.87095e-12 1.64793e-10 2 3.556526341831520e+01 3.556526341832415e+01 8.95284e-12 6.37883e-10 3 9.239662942883351e+01 9.239662942882788e+01 5.62750e-12 5.37852e-10 ----------------------------------------------------------------------------------------------------- 26 Sb 1 7.444742416330106e+01 7.444742416329366e+01 7.40386e-12 1.22427e-10 2 2.808510886140940e+01 2.808510886142858e+01 1.91740e-11 2.16144e-10 3 1.403471505786763e+01 1.403471505784045e+01 2.71854e-11 3.82798e-10 ----------------------------------------------------------------------------------------------------- 27 Sb 1 2.617743513252617e+01 2.617743513257975e+01 5.35714e-11 1.01846e-10 2 -3.471690026097216e+01 -3.471690026097954e+01 7.37543e-12 1.91626e-10 3 1.947291071213631e+01 1.947291071213321e+01 3.10862e-12 3.50663e-10 ----------------------------------------------------------------------------------------------------- 28 Sb 1 -3.105724835827434e+01 -3.105724835823345e+01 4.08917e-11 4.86828e-11 2 1.550091878569960e+01 1.550091878570341e+01 3.81206e-12 3.33280e-11 3 1.059073703883075e+01 1.059073703881793e+01 1.28200e-11 1.85736e-11 ----------------------------------------------------------------------------------------------------- 29 Sb 1 -3.743340393224568e+01 -3.743340393225396e+01 8.27782e-12 7.88347e-11 2 8.839270852279803e+00 8.839270852276812e+00 2.99138e-12 1.38931e-10 3 -5.292655919862112e+01 -5.292655919865232e+01 3.11999e-11 4.77257e-10 ----------------------------------------------------------------------------------------------------- 30 Sb 1 2.921041031661645e+01 2.921041031662933e+01 1.28857e-11 7.72111e-11 2 2.473431546306651e+00 2.473431546312772e+00 6.12044e-12 5.48632e-11 3 -1.038361246470657e+01 -1.038361246470068e+01 5.89040e-12 2.82103e-11 ----------------------------------------------------------------------------------------------------- 31 Sb 1 9.994685504266582e+01 9.994685504273946e+01 7.36406e-11 4.74358e-11 2 6.920828273740929e+01 6.920828273745531e+01 4.60147e-11 6.91259e-10 * 3 6.209380689150116e+01 6.209380689147608e+01 2.50822e-11 5.82382e-10 ----------------------------------------------------------------------------------------------------- 32 Sb 1 -3.472082384986501e+01 -3.472082384990115e+01 3.61382e-11 7.80389e-11 2 2.016745932070718e+01 2.016745932070341e+01 3.76943e-12 4.72902e-11 3 1.523392107971218e+01 1.523392107970948e+01 2.70362e-12 7.13989e-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 = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.27093e-11 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 = Sc | a0 = 4.675896644592285 | (Configuration in file "config-Sc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sc 1 -4.582173249116070e+00 -4.582173249114885e+00 1.18483e-12 1.32259e-11 2 -1.210871105210006e+01 -1.210871105208536e+01 1.47011e-11 3.06972e-11 3 -6.561887772244559e+00 -6.561887772245808e+00 1.24967e-12 2.18092e-11 ----------------------------------------------------------------------------------------------------- 2 Sc 1 1.958611213826256e+01 1.958611213825408e+01 8.48388e-12 1.11228e-10 2 -3.084248634771670e+00 -3.084248634771802e+00 1.31450e-13 1.82512e-11 3 -1.391339439079600e+01 -1.391339439079358e+01 2.41585e-12 9.60672e-11 ----------------------------------------------------------------------------------------------------- 3 Sc 1 -1.547492691860098e+01 -1.547492691860794e+01 6.95799e-12 1.20455e-11 2 -8.038274986143332e+00 -8.038274986145442e+00 2.11031e-12 2.34675e-11 3 -1.626116500146035e+01 -1.626116500146435e+01 4.00391e-12 1.91950e-10 * ----------------------------------------------------------------------------------------------------- 4 Sc 1 -1.140516941363718e+01 -1.140516941363397e+01 3.21698e-12 5.04734e-11 2 9.388606653009877e+00 9.388606653012184e+00 2.30749e-12 2.84590e-11 3 1.275129069404730e+01 1.275129069404157e+01 5.73053e-12 2.33502e-11 ----------------------------------------------------------------------------------------------------- 5 Sc 1 2.495144154731218e+00 2.495144154729732e+00 1.48548e-12 1.06897e-11 2 2.339514012214371e+00 2.339514012212879e+00 1.49125e-12 2.71116e-11 3 -1.252191529418966e-01 -1.252191529386230e-01 3.27355e-12 6.24529e-11 ----------------------------------------------------------------------------------------------------- 6 Sc 1 1.856244160531789e+00 1.856244160530377e+00 1.41243e-12 4.67406e-11 2 -1.988744205023568e+00 -1.988744205028692e+00 5.12324e-12 8.20388e-12 3 -4.509966718785728e-01 -4.509966718808728e-01 2.29994e-12 1.38323e-12 ----------------------------------------------------------------------------------------------------- 7 Sc 1 3.952158504590547e+00 3.952158504592986e+00 2.43938e-12 1.57558e-11 2 -2.015290394043051e+00 -2.015290394044148e+00 1.09690e-12 1.02292e-11 3 -6.846721507547954e+00 -6.846721507539415e+00 8.53895e-12 3.87157e-11 ----------------------------------------------------------------------------------------------------- 8 Sc 1 -1.294229158227245e+01 -1.294229158226234e+01 1.01146e-11 2.00924e-11 2 -2.094711077035154e+01 -2.094711077035501e+01 3.46390e-12 7.51186e-11 3 -9.458690035264111e+00 -9.458690035260368e+00 3.74278e-12 4.25278e-11 ----------------------------------------------------------------------------------------------------- 9 Sc 1 -3.562596915805741e+00 -3.562596915798903e+00 6.83764e-12 1.16760e-11 2 9.791064147323942e+00 9.791064147323668e+00 2.73559e-13 1.03579e-11 3 -3.602983686709937e+00 -3.602983686706353e+00 3.58380e-12 3.44982e-11 ----------------------------------------------------------------------------------------------------- 10 Sc 1 -2.673657870960176e+00 -2.673657870959971e+00 2.05169e-13 2.38431e-11 2 6.105321605076969e-01 6.105321605099104e-01 2.21356e-12 1.47243e-11 3 1.637645465865101e+00 1.637645465864325e+00 7.76490e-13 3.33864e-11 ----------------------------------------------------------------------------------------------------- 11 Sc 1 -2.637990862607193e+01 -2.637990862612076e+01 4.88249e-11 7.07061e-11 2 1.416474468695180e+01 1.416474468694884e+01 2.96296e-12 1.46301e-11 3 1.491509393457556e+01 1.491509393457378e+01 1.78524e-12 3.34719e-11 ----------------------------------------------------------------------------------------------------- 12 Sc 1 2.309165316842369e+00 2.309165316847578e+00 5.20917e-12 6.29607e-11 2 -2.025769163790372e-01 -2.025769163770148e-01 2.02235e-12 3.67076e-11 3 -2.429152984979006e+00 -2.429152984984367e+00 5.36104e-12 2.45297e-11 ----------------------------------------------------------------------------------------------------- 13 Sc 1 1.335874945354733e+01 1.335874945354791e+01 5.79092e-13 7.38130e-11 2 4.298374540585751e+00 4.298374540582314e+00 3.43725e-12 4.33351e-11 3 -1.859394303123295e+01 -1.859394303124664e+01 1.36922e-11 5.71241e-11 ----------------------------------------------------------------------------------------------------- 14 Sc 1 -8.350764825793148e-01 -8.350764825858689e-01 6.55409e-12 6.07725e-12 2 -6.949564975518994e-01 -6.949564975515126e-01 3.86802e-13 2.59011e-11 3 1.764295312465482e+00 1.764295312463399e+00 2.08300e-12 9.31455e-12 ----------------------------------------------------------------------------------------------------- 15 Sc 1 8.952003041172528e+00 8.952003041168780e+00 3.74811e-12 3.08802e-11 2 2.482085041674026e+01 2.482085041674355e+01 3.28981e-12 9.67084e-11 3 -1.627265050038805e+01 -1.627265050038127e+01 6.77858e-12 2.15472e-11 ----------------------------------------------------------------------------------------------------- 16 Sc 1 -4.569951847126821e+00 -4.569951847131928e+00 5.10703e-12 3.01712e-10 * 2 -3.365283142823473e+00 -3.365283142830364e+00 6.89093e-12 1.80037e-10 * 3 -4.359726229717137e+00 -4.359726229713544e+00 3.59268e-12 1.12685e-10 ----------------------------------------------------------------------------------------------------- 17 Sc 1 -4.993515322652714e+00 -4.993515322652920e+00 2.06057e-13 1.53166e-11 2 -7.220865809428260e+00 -7.220865809427985e+00 2.75335e-13 8.84182e-12 3 3.043172232164844e+00 3.043172232160025e+00 4.81881e-12 1.82725e-11 ----------------------------------------------------------------------------------------------------- 18 Sc 1 6.200322512763417e+00 6.200322512764155e+00 7.38076e-13 7.12204e-11 2 4.823505184147356e+00 4.823505184140489e+00 6.86651e-12 7.86482e-12 3 1.013357941356414e+01 1.013357941356548e+01 1.34470e-12 3.19801e-10 * ----------------------------------------------------------------------------------------------------- 19 Sc 1 8.348577927951796e+00 8.348577927948881e+00 2.91500e-12 6.37463e-11 2 -3.393774896087113e+00 -3.393774896097252e+00 1.01386e-11 1.18012e-11 3 1.933560963598871e+00 1.933560963600976e+00 2.10498e-12 1.30882e-11 ----------------------------------------------------------------------------------------------------- 20 Sc 1 -9.940329225607796e+00 -9.940329225609007e+00 1.21148e-12 3.62945e-11 2 -8.199259137729934e+00 -8.199259137721915e+00 8.01847e-12 4.15916e-11 3 7.748469369640370e+00 7.748469369637899e+00 2.47091e-12 3.55769e-11 ----------------------------------------------------------------------------------------------------- 21 Sc 1 7.852792166317914e+00 7.852792166318425e+00 5.10703e-13 4.42064e-11 2 2.548365656008201e-01 2.548365656008887e-01 6.86118e-14 4.65230e-11 3 1.879452867807665e+01 1.879452867807474e+01 1.90781e-12 1.38176e-10 ----------------------------------------------------------------------------------------------------- 22 Sc 1 1.453414387206593e+01 1.453414387204820e+01 1.77351e-11 3.15481e-11 2 -2.387199294460200e+01 -2.387199294462183e+01 1.98277e-11 5.86091e-11 3 1.785954810703862e+01 1.785954810703205e+01 6.56186e-12 5.29319e-11 ----------------------------------------------------------------------------------------------------- 23 Sc 1 -1.787768256031188e+00 -1.787768256037021e+00 5.83222e-12 2.59921e-11 2 2.482396601175743e+00 2.482396601177502e+00 1.75904e-12 4.47717e-11 3 -2.143930093850986e+00 -2.143930093852407e+00 1.42109e-12 1.05995e-10 ----------------------------------------------------------------------------------------------------- 24 Sc 1 -7.302541223439375e+00 -7.302541223441316e+00 1.94067e-12 1.66613e-11 2 -2.332466711800753e+01 -2.332466711799419e+01 1.33404e-11 9.50671e-11 3 3.373641581722092e+00 3.373641581720992e+00 1.10001e-12 1.69376e-11 ----------------------------------------------------------------------------------------------------- 25 Sc 1 -3.888770820202747e+00 -3.888770820203144e+00 3.97016e-13 2.54547e-11 2 2.277266312408886e+00 2.277266312412066e+00 3.18012e-12 9.40905e-11 3 -1.039364696787690e+01 -1.039364696787899e+01 2.09432e-12 6.04405e-11 ----------------------------------------------------------------------------------------------------- 26 Sc 1 -1.036404311296437e+01 -1.036404311296529e+01 9.25482e-13 5.03331e-11 2 1.102350556208160e+01 1.102350556207607e+01 5.52980e-12 5.49605e-11 3 -2.248423487792493e+01 -2.248423487794309e+01 1.81579e-11 9.18021e-11 ----------------------------------------------------------------------------------------------------- 27 Sc 1 -8.986935876322288e+00 -8.986935876305767e+00 1.65219e-11 1.20561e-11 2 4.417312336077138e+00 4.417312336082390e+00 5.25180e-12 3.39364e-11 3 8.207468119866785e+00 8.207468119852688e+00 1.40972e-11 2.24674e-11 ----------------------------------------------------------------------------------------------------- 28 Sc 1 -3.969251987208411e+00 -3.969251987201761e+00 6.65024e-12 5.10063e-11 2 -2.967372748755721e-01 -2.967372748792881e-01 3.71597e-12 2.60381e-11 3 5.013356585977573e+00 5.013356585964106e+00 1.34666e-11 1.29329e-10 ----------------------------------------------------------------------------------------------------- 29 Sc 1 1.143288078927413e+01 1.143288078926104e+01 1.30846e-11 4.35740e-12 2 6.367532314354264e+00 6.367532314354385e+00 1.20792e-13 4.57803e-11 3 2.523928662170636e+00 2.523928662172092e+00 1.45528e-12 3.73039e-11 ----------------------------------------------------------------------------------------------------- 30 Sc 1 3.875243640479652e+00 3.875243640490488e+00 1.08367e-11 5.23288e-11 2 -3.273510395547771e+00 -3.273510395545894e+00 1.87672e-12 2.07065e-11 3 1.237191523359010e+00 1.237191523363289e+00 4.27947e-12 1.58626e-11 ----------------------------------------------------------------------------------------------------- 31 Sc 1 1.200119958240182e+01 1.200119958240589e+01 4.07319e-12 1.69997e-11 2 1.872201685740738e+01 1.872201685740185e+01 5.52802e-12 5.08500e-11 3 7.749723169723835e+00 7.749723169725883e+00 2.04725e-12 5.49711e-11 ----------------------------------------------------------------------------------------------------- 32 Sc 1 1.690417146966656e+01 1.690417146965918e+01 7.38254e-12 1.69855e-11 2 6.243945824878931e+00 6.243945824880229e+00 1.29852e-12 1.59366e-11 3 1.521184909095646e+01 1.521184909095176e+01 4.70912e-12 4.76319e-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 = 5, direction = 3: |F_model - F_numer| error = ----------------------- = 2.61426e-11 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 = Se | a0 = 3.300633430480957 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 -8.515816008471305e+01 -8.515816008469105e+01 2.19984e-11 1.33269e-10 2 -1.121604086231077e+02 -1.121604086232042e+02 9.65201e-11 4.71999e-10 3 -1.937395377257441e+02 -1.937395377256832e+02 6.08509e-11 3.89292e-10 ----------------------------------------------------------------------------------------------------- 2 Se 1 1.422260109000128e+00 1.422260109000588e+00 4.59188e-13 2.07667e-11 2 6.066888222119053e+00 6.066888222119441e+00 3.88134e-13 3.38982e-11 3 -8.751269978530342e+00 -8.751269978532802e+00 2.46025e-12 9.07008e-12 ----------------------------------------------------------------------------------------------------- 3 Se 1 2.848659782384014e+01 2.848659782385059e+01 1.04485e-11 5.06795e-11 2 -1.234180521729903e+02 -1.234180521729841e+02 6.22435e-12 1.72989e-10 3 7.441929680326237e+01 7.441929680329135e+01 2.89759e-11 1.39210e-10 ----------------------------------------------------------------------------------------------------- 4 Se 1 -4.219689209366999e+01 -4.219689209368243e+01 1.24416e-11 6.86740e-11 2 1.819586898172603e+02 1.819586898172527e+02 7.58860e-12 5.17844e-11 3 2.718902174752486e+01 2.718902174751391e+01 1.09495e-11 2.87912e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 -2.664983957334740e+02 -2.664983957332607e+02 2.13277e-10 1.29307e-09 * 2 -1.535460584018548e+02 -1.535460584018628e+02 8.01492e-12 2.65345e-10 3 -3.630260844093496e+02 -3.630260844095002e+02 1.50635e-10 7.45956e-10 ----------------------------------------------------------------------------------------------------- 6 Se 1 9.714510797707443e+01 9.714510797702424e+01 5.01927e-11 1.23529e-09 2 2.500367674914087e+02 2.500367674917981e+02 3.89434e-10 4.73534e-10 3 -2.013038077301253e+02 -2.013038077301461e+02 2.08331e-11 4.32919e-10 ----------------------------------------------------------------------------------------------------- 7 Se 1 2.215595568025541e+02 2.215595568026386e+02 8.44125e-11 1.02915e-09 2 -2.154142282576395e+02 -2.154142282576407e+02 1.16529e-12 2.82486e-09 * 3 4.565379310922999e+02 4.565379310922172e+02 8.27072e-11 5.45072e-10 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.236790889810781e+02 1.236790889809914e+02 8.66720e-11 1.01082e-10 2 1.803724573516776e+02 1.803724573517328e+02 5.51381e-11 2.88281e-10 3 2.293148347410329e+01 2.293148347413431e+01 3.10258e-11 6.17462e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 4.491919686698506e+00 4.491919686698229e+00 2.77112e-13 3.86677e-11 2 2.817472160289730e-01 2.817472160302766e-01 1.30368e-12 9.53421e-12 3 9.224835122827379e+00 9.224835122824931e+00 2.44782e-12 4.72813e-11 ----------------------------------------------------------------------------------------------------- 10 Se 1 -1.491288903555759e+02 -1.491288903555716e+02 4.26326e-12 1.09407e-09 2 3.161379674435470e+00 3.161379674434408e+00 1.06226e-12 3.07794e-11 3 -1.652735777076897e+02 -1.652735777077334e+02 4.37126e-11 4.08619e-10 ----------------------------------------------------------------------------------------------------- 11 Se 1 -2.380686476410460e+01 -2.380686476409997e+01 4.62919e-12 1.25556e-10 2 -1.638373117086591e+01 -1.638373117086155e+01 4.36629e-12 6.03109e-11 3 -1.112169125084869e+02 -1.112169125084300e+02 5.68718e-11 2.11642e-10 ----------------------------------------------------------------------------------------------------- 12 Se 1 -9.635701499070191e+00 -9.635701499087888e+00 1.76978e-11 2.42188e-11 2 2.930865901670157e+01 2.930865901671410e+01 1.25269e-11 3.99687e-10 3 -2.561993319305927e+01 -2.561993319305931e+01 3.19744e-14 3.54667e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 -1.201451732990260e+01 -1.201451732990873e+01 6.12665e-12 1.92486e-11 2 5.444208666211368e+00 5.444208666215014e+00 3.64686e-12 6.04317e-11 3 1.828291514307470e+00 1.828291514311267e+00 3.79696e-12 4.45577e-12 ----------------------------------------------------------------------------------------------------- 14 Se 1 4.176067949505496e+00 4.176067949507447e+00 1.95044e-12 1.98357e-11 2 3.725377299795948e+00 3.725377299801596e+00 5.64793e-12 3.61906e-11 3 4.177355329796995e+00 4.177355329797534e+00 5.39124e-13 8.00897e-11 ----------------------------------------------------------------------------------------------------- 15 Se 1 3.602026401610949e+01 3.602026401608773e+01 2.17639e-11 4.15739e-11 2 -5.528165495181768e+01 -5.528165495185460e+01 3.69198e-11 1.46116e-10 3 -7.586001038159679e+01 -7.586001038163198e+01 3.51861e-11 1.31948e-10 ----------------------------------------------------------------------------------------------------- 16 Se 1 2.332103640527120e+02 2.332103640528137e+02 1.01664e-10 1.54250e-09 * 2 2.034892920333853e+01 2.034892920333954e+01 1.00542e-12 5.73976e-11 3 3.894535561193381e+01 3.894535561193327e+01 5.47118e-13 4.07283e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -9.180469568967020e+00 -9.180469568953793e+00 1.32268e-11 4.16449e-11 2 -9.350609878319872e+01 -9.350609878324333e+01 4.46079e-11 1.75032e-09 * 3 3.675465285323634e+01 3.675465285322822e+01 8.12150e-12 2.53820e-10 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.146134683739806e+02 -1.146134683739568e+02 2.38600e-11 7.81100e-10 2 3.847008527027084e+01 3.847008527027572e+01 4.88143e-12 6.41620e-11 3 1.296534355374645e+02 1.296534355374804e+02 1.59730e-11 8.38696e-10 ----------------------------------------------------------------------------------------------------- 19 Se 1 -3.313060408037983e+01 -3.313060408038265e+01 2.82085e-12 1.23762e-10 2 -6.239249591914302e+01 -6.239249591915350e+01 1.04734e-11 2.26372e-10 3 3.465127999731072e+01 3.465127999729927e+01 1.14539e-11 2.35339e-10 ----------------------------------------------------------------------------------------------------- 20 Se 1 -9.271014613283566e+01 -9.271014613278523e+01 5.04343e-11 3.89363e-10 2 -4.645665351725108e+01 -4.645665351731513e+01 6.40554e-11 3.33337e-10 3 3.064192616650560e+01 3.064192616651699e+01 1.13900e-11 6.61089e-11 ----------------------------------------------------------------------------------------------------- 21 Se 1 8.231618587244014e+01 8.231618587243834e+01 1.80478e-12 5.48212e-10 2 -6.822334630444287e+01 -6.822334630438299e+01 5.98845e-11 2.72138e-11 3 -2.533503021142555e+01 -2.533503021142272e+01 2.83507e-12 1.23169e-10 ----------------------------------------------------------------------------------------------------- 22 Se 1 -6.349383786732714e+00 -6.349383786727584e+00 5.13012e-12 2.76117e-11 2 9.471755000824315e+01 9.471755000823980e+01 3.35376e-12 1.33531e-09 * 3 -6.366224153906154e+01 -6.366224153903718e+01 2.43574e-11 1.89715e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -6.486108329895372e+00 -6.486108329892744e+00 2.62812e-12 4.64162e-12 2 -7.479086842413057e+01 -7.479086842411506e+01 1.55040e-11 1.22157e-10 3 7.737100578777847e+01 7.737100578774022e+01 3.82556e-11 9.33369e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 6.777970653686579e+01 6.777970653690190e+01 3.61098e-11 2.94889e-10 2 8.907095947929738e+00 8.907095947923242e+00 6.49614e-12 3.30457e-10 3 6.340607708056369e+00 6.340607708048258e+00 8.11085e-12 1.46398e-11 ----------------------------------------------------------------------------------------------------- 25 Se 1 -6.894229705533476e+00 -6.894229705534539e+00 1.06315e-12 1.90150e-11 2 -8.288610584210353e+00 -8.288610584212726e+00 2.37321e-12 5.06706e-11 3 3.014033481750449e+01 3.014033481751397e+01 9.47509e-12 1.61009e-10 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.111945715460718e+02 -1.111945715460406e+02 3.11786e-11 7.61773e-10 2 7.895802636798589e+01 7.895802636795064e+01 3.52571e-11 2.72465e-10 3 1.699984129622561e+02 1.699984129622936e+02 3.75167e-11 5.80258e-10 ----------------------------------------------------------------------------------------------------- 27 Se 1 4.355041335883416e+01 4.355041335883264e+01 1.52056e-12 3.82848e-10 2 1.079681984221380e+02 1.079681984222608e+02 1.22824e-10 1.84684e-10 3 -7.286371828038897e-01 -7.286371828066830e-01 2.79332e-12 3.51684e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 -2.784027570724756e-02 -2.784027570793953e-02 6.91971e-13 1.50594e-11 2 2.945918770746081e+00 2.945918770749163e+00 3.08198e-12 7.73914e-12 3 -7.427652684437492e+00 -7.427652684437825e+00 3.33067e-13 3.05223e-11 ----------------------------------------------------------------------------------------------------- 29 Se 1 1.673442129986237e+00 1.673442129985610e+00 6.27720e-13 4.30649e-11 2 -5.428187743890530e+01 -5.428187743891044e+01 5.14433e-12 1.03363e-10 3 4.769594643091455e+01 4.769594643085089e+01 6.36646e-11 2.88615e-10 ----------------------------------------------------------------------------------------------------- 30 Se 1 9.610844356647934e+00 9.610844356647164e+00 7.70939e-13 6.04317e-12 2 6.095880436336852e+01 6.095880436340115e+01 3.26281e-11 8.92797e-11 3 5.390534871629408e+01 5.390534871630930e+01 1.52198e-11 3.58462e-10 ----------------------------------------------------------------------------------------------------- 31 Se 1 1.211280907837581e+02 1.211280907837641e+02 6.01119e-12 2.03485e-10 2 -8.199836306176077e+01 -8.199836306174430e+01 1.64704e-11 2.69495e-10 3 -4.568513886611177e+00 -4.568513886613316e+00 2.13962e-12 4.62919e-12 ----------------------------------------------------------------------------------------------------- 32 Se 1 -1.072236667764909e+02 -1.072236667765499e+02 5.89893e-11 2.22059e-10 2 9.251166450165884e+01 9.251166450171803e+01 5.91882e-11 1.74126e-10 3 -5.893312534455488e+00 -5.893312534447344e+00 8.14371e-12 7.22169e-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 = 1: |F_model - F_numer| error = ----------------------- = 2.48550e-11 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 = Sg | a0 = 3.933248519897461 | (Configuration in file "config-Sg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sg 1 8.235695356458930e+00 8.235695356459109e+00 1.79412e-13 3.92522e-11 2 4.475682262092842e+00 4.475682262094441e+00 1.59961e-12 3.15170e-11 3 3.993784230186875e+00 3.993784230185178e+00 1.69686e-12 6.43663e-12 ----------------------------------------------------------------------------------------------------- 2 Sg 1 3.284758436160587e+02 3.284758436162143e+02 1.55637e-10 2.34360e-09 * 2 -1.877779768806493e+02 -1.877779768807310e+02 8.17124e-11 2.42920e-10 3 -1.357135422609837e+02 -1.357135422609277e+02 5.60476e-11 2.07223e-10 ----------------------------------------------------------------------------------------------------- 3 Sg 1 -8.907511161412070e+01 -8.907511161413503e+01 1.43245e-11 3.08731e-10 2 -4.778135442632656e+01 -4.778135442633759e+01 1.10276e-11 8.60112e-11 3 -9.530292597111260e+01 -9.530292597110098e+01 1.16245e-11 2.14484e-10 ----------------------------------------------------------------------------------------------------- 4 Sg 1 -2.077781538166255e+02 -2.077781538166948e+02 6.93205e-11 5.62380e-10 2 -1.492264642462231e+02 -1.492264642462144e+02 8.61178e-12 5.82929e-11 3 1.356773944205131e+02 1.356773944205148e+02 1.64846e-12 1.26440e-09 ----------------------------------------------------------------------------------------------------- 5 Sg 1 -2.334418940457333e+02 -2.334418940457499e+02 1.65983e-11 7.17648e-11 2 -6.968233200489804e+01 -6.968233200472048e+01 1.77565e-10 6.71605e-11 3 -2.252234312275481e+02 -2.252234312276084e+02 6.03677e-11 3.58654e-10 ----------------------------------------------------------------------------------------------------- 6 Sg 1 5.912556764685939e+01 5.912556764687133e+01 1.19371e-11 1.16543e-10 2 5.999183442924200e+01 5.999183442923307e+01 8.93152e-12 8.59259e-11 3 -7.633483291632773e+00 -7.633483291624636e+00 8.13749e-12 7.39524e-11 ----------------------------------------------------------------------------------------------------- 7 Sg 1 1.736448984814811e+02 1.736448984815211e+02 4.00178e-11 3.99439e-10 2 -4.189863006450611e+01 -4.189863006451400e+01 7.88702e-12 8.70628e-11 3 1.675453029121762e+02 1.675453029121451e+02 3.11218e-11 1.47983e-09 * ----------------------------------------------------------------------------------------------------- 8 Sg 1 2.802995074047708e+01 2.802995074046320e+01 1.38840e-11 1.99449e-11 2 2.066049659303887e+02 2.066049659303504e+02 3.82556e-11 3.71841e-10 3 -5.107448308351782e+01 -5.107448308352756e+01 9.74154e-12 9.25908e-11 ----------------------------------------------------------------------------------------------------- 9 Sg 1 -2.119422749445463e+02 -2.119422749444407e+02 1.05672e-10 3.78776e-10 2 1.853161060033600e+02 1.853161060033801e+02 2.00657e-11 8.40402e-10 3 -3.907108708599765e+01 -3.907108708599537e+01 2.28084e-12 5.01998e-11 ----------------------------------------------------------------------------------------------------- 10 Sg 1 -5.069945291795435e+01 -5.069945291793303e+01 2.13163e-11 1.98838e-10 2 3.827354490544167e+01 3.827354490546005e+01 1.83746e-11 1.73202e-10 3 2.595172797820319e+00 2.595172797829992e+00 9.67315e-12 6.45870e-11 ----------------------------------------------------------------------------------------------------- 11 Sg 1 1.239760127006386e+02 1.239760127006331e+02 5.45697e-12 2.10463e-11 2 1.337661845978379e+02 1.337661845978697e+02 3.17470e-11 4.05862e-11 3 -3.680627040502624e+00 -3.680627040484327e+00 1.82974e-11 6.14819e-11 ----------------------------------------------------------------------------------------------------- 12 Sg 1 2.610967540931528e+00 2.610967540934672e+00 3.14415e-12 8.10507e-12 2 3.704915630353699e+00 3.704915630375636e+00 2.19367e-11 5.40390e-11 3 -8.212187752818449e+00 -8.212187752819366e+00 9.16600e-13 3.10825e-10 ----------------------------------------------------------------------------------------------------- 13 Sg 1 -1.313916802956936e+02 -1.313916802956770e+02 1.65699e-11 3.37906e-10 2 -9.668752508805359e+01 -9.668752508810681e+01 5.32197e-11 4.17828e-10 3 -1.952611750491712e+02 -1.952611750488742e+02 2.97035e-10 4.46335e-10 ----------------------------------------------------------------------------------------------------- 14 Sg 1 3.434792899694243e+01 3.434792899692025e+01 2.21760e-11 1.61393e-10 2 3.218500273487960e+01 3.218500273488914e+01 9.54259e-12 2.20240e-10 3 -4.268953462714359e+01 -4.268953462714065e+01 2.94875e-12 2.31921e-10 ----------------------------------------------------------------------------------------------------- 15 Sg 1 3.530975464392914e+02 3.530975464396865e+02 3.95119e-10 1.43933e-09 * 2 -2.464885029109695e+02 -2.464885029108860e+02 8.35598e-11 3.68459e-10 3 1.522291527812868e+02 1.522291527812710e+02 1.58025e-11 2.79101e-10 ----------------------------------------------------------------------------------------------------- 16 Sg 1 -2.701996205528274e+02 -2.701996205530037e+02 1.76328e-10 1.85770e-09 * 2 2.917026978038175e+02 2.917026978038812e+02 6.37215e-11 6.71832e-10 3 -7.348814255936910e+00 -7.348814255926523e+00 1.03864e-11 5.36641e-10 ----------------------------------------------------------------------------------------------------- 17 Sg 1 -1.790133926790296e+01 -1.790133926790410e+01 1.13687e-12 1.83213e-11 2 -1.285912929807080e+00 -1.285912929807431e+00 3.50608e-13 8.48130e-11 3 -8.931287343991215e+00 -8.931287343967194e+00 2.40217e-11 6.18794e-11 ----------------------------------------------------------------------------------------------------- 18 Sg 1 -1.479769900391706e+02 -1.479769900390927e+02 7.79323e-11 1.73543e-10 2 1.159638754919767e+02 1.159638754919767e+02 4.26326e-14 1.98256e-10 3 -1.653547326860522e+02 -1.653547326861362e+02 8.40146e-11 2.61821e-10 ----------------------------------------------------------------------------------------------------- 19 Sg 1 -8.330061024877394e+01 -8.330061024877151e+01 2.43006e-12 2.91323e-12 2 -1.837798856392359e+02 -1.837798856392703e+02 3.43334e-11 4.66798e-10 3 1.052964201874963e+02 1.052964201875033e+02 6.97753e-12 7.71649e-11 ----------------------------------------------------------------------------------------------------- 20 Sg 1 -8.424940167518479e+01 -8.424940167518655e+01 1.76215e-12 1.97531e-11 2 -6.313993997375440e+01 -6.313993997371482e+01 3.95843e-11 1.76726e-10 3 2.306741324590390e+01 2.306741324584816e+01 5.57350e-11 1.52500e-10 ----------------------------------------------------------------------------------------------------- 21 Sg 1 1.502038830820323e+02 1.502038830821009e+02 6.85816e-11 2.94818e-10 2 -1.644378023265077e+02 -1.644378023264787e+02 2.89901e-11 7.41039e-10 3 1.427920927458508e+02 1.427920927459403e+02 8.95568e-11 1.80785e-09 * ----------------------------------------------------------------------------------------------------- 22 Sg 1 -1.774725653787342e+01 -1.774725653786783e+01 5.59197e-12 1.35003e-10 2 -1.327238299615881e+01 -1.327238299614847e+01 1.03473e-11 1.00789e-10 3 4.322401406646064e+00 4.322401406642396e+00 3.66729e-12 2.86870e-10 ----------------------------------------------------------------------------------------------------- 23 Sg 1 -7.663429914886653e+00 -7.663429914885724e+00 9.29035e-13 1.46172e-10 2 7.878131957806562e+00 7.878131957805862e+00 6.99885e-13 8.97949e-10 3 -9.346006860942930e+00 -9.346006860943360e+00 4.29878e-13 4.75584e-11 ----------------------------------------------------------------------------------------------------- 24 Sg 1 1.900174724292005e+02 1.900174724291894e+02 1.11129e-11 3.48678e-10 2 1.071711874743383e+02 1.071711874744137e+02 7.53744e-11 4.66258e-11 3 8.720082789644566e+01 8.720082789647934e+01 3.36797e-11 1.95556e-10 ----------------------------------------------------------------------------------------------------- 25 Sg 1 -5.075036221737045e+01 -5.075036221733648e+01 3.39710e-11 1.81380e-10 2 5.242910546484346e+00 5.242910546480203e+00 4.14335e-12 7.84155e-11 3 1.364488224350939e+01 1.364488224350489e+01 4.49418e-12 1.81389e-10 ----------------------------------------------------------------------------------------------------- 26 Sg 1 7.271997850346320e+01 7.271997850347688e+01 1.36851e-11 4.50626e-11 2 2.275498864628933e+01 2.275498864627577e+01 1.35607e-11 6.48370e-11 3 -8.839015950739513e+01 -8.839015950743661e+01 4.14815e-11 1.39337e-10 ----------------------------------------------------------------------------------------------------- 27 Sg 1 1.285610783424392e+02 1.285610783423734e+02 6.57678e-11 1.60185e-10 2 4.996820539886433e+01 4.996820539886080e+01 3.52429e-12 4.93770e-10 3 5.189292138470003e+01 5.189292138473360e+01 3.35660e-11 1.42215e-10 ----------------------------------------------------------------------------------------------------- 28 Sg 1 -1.063651163798427e+02 -1.063651163798279e+02 1.47935e-11 2.06782e-10 2 4.318412762906483e+01 4.318412762907784e+01 1.30029e-11 3.17399e-11 3 8.160486332830669e+01 8.160486332832561e+01 1.89146e-11 5.87178e-10 ----------------------------------------------------------------------------------------------------- 29 Sg 1 2.319231252535236e+01 2.319231252534180e+01 1.05587e-11 6.41620e-11 2 -3.423129519157407e+01 -3.423129519158438e+01 1.03100e-11 2.79243e-12 3 5.727576819503268e+01 5.727576819503240e+01 2.77112e-13 7.98153e-11 ----------------------------------------------------------------------------------------------------- 30 Sg 1 1.127791644515369e+02 1.127791644513913e+02 1.45619e-10 7.68367e-10 2 1.714100435988146e+01 1.714100435987141e+01 1.00506e-11 9.07470e-11 3 -1.557851402109894e+01 -1.557851402113563e+01 3.66889e-11 2.06864e-10 ----------------------------------------------------------------------------------------------------- 31 Sg 1 9.415510153213235e+01 9.415510153194501e+01 1.87342e-10 1.08864e-09 2 -1.216356328411734e+02 -1.216356328411755e+02 2.11742e-12 2.79684e-10 3 3.961332277540615e+00 3.961332277533292e+00 7.32303e-12 5.79678e-10 ----------------------------------------------------------------------------------------------------- 32 Sg 1 -1.726907079167893e+02 -1.726907079168281e+02 3.88525e-11 7.26118e-10 2 9.600027171771791e+01 9.600027171771461e+01 3.29692e-12 5.92934e-10 3 6.571226201243002e+01 6.571226201242767e+01 2.34479e-12 1.44121e-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 = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 5.92096e-12 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 = Si | a0 = 3.0530881881713867 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -2.305090824163028e+01 -2.305090824159793e+01 3.23475e-11 6.52634e-11 2 -3.918305287343722e+00 -3.918305287341416e+00 2.30571e-12 5.53917e-11 3 -1.580466025683016e+01 -1.580466025688053e+01 5.03757e-11 1.52760e-10 ----------------------------------------------------------------------------------------------------- 2 Si 1 -1.712487453712267e+02 -1.712487453712730e+02 4.63274e-11 6.41137e-10 2 2.901650311392230e+01 2.901650311394751e+01 2.52101e-11 2.69750e-10 3 -8.133246907880473e+01 -8.133246907874657e+01 5.81650e-11 5.52646e-10 ----------------------------------------------------------------------------------------------------- 3 Si 1 -3.058600413741567e+02 -3.058600413740982e+02 5.84919e-11 1.05609e-09 2 -9.467173973640057e+01 -9.467173973622852e+01 1.72051e-10 4.17501e-10 3 3.738175934640550e+02 3.738175934639589e+02 9.61222e-11 2.58177e-09 * ----------------------------------------------------------------------------------------------------- 4 Si 1 -4.356856567098020e+00 -4.356856567098569e+00 5.49782e-13 1.67525e-10 2 2.735361930920209e+01 2.735361930918219e+01 1.98987e-11 1.98099e-10 3 -1.461585773845029e+01 -1.461585773844264e+01 7.65255e-12 2.92069e-11 ----------------------------------------------------------------------------------------------------- 5 Si 1 3.613041970396638e+02 3.613041970396722e+02 8.35598e-12 1.31922e-09 2 -3.557580241855603e+01 -3.557580241852622e+01 2.98073e-11 7.06990e-10 3 -3.319650484195946e+02 -3.319650484195060e+02 8.85620e-11 1.11845e-09 ----------------------------------------------------------------------------------------------------- 6 Si 1 3.880779071451309e+01 3.880779071450209e+01 1.09992e-11 4.76149e-10 2 -2.195890200518709e+02 -2.195890200515843e+02 2.86576e-10 8.87894e-11 3 -1.455784355204663e+02 -1.455784355205000e+02 3.37366e-11 5.49278e-10 ----------------------------------------------------------------------------------------------------- 7 Si 1 -6.431848056088399e+00 -6.431848056049486e+00 3.89129e-11 1.63893e-10 2 -9.981166530930003e+02 -9.981166530913461e+02 1.65426e-09 4.92628e-09 * 3 -6.122287084164270e+02 -6.122287084157733e+02 6.53699e-10 3.78805e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 5.553854396161661e+01 5.553854396158098e+01 3.56337e-11 1.07661e-10 2 -7.259445367517678e+02 -7.259445367520760e+02 3.08205e-10 2.13845e-10 3 8.502736558366412e+02 8.502736558366686e+02 2.73985e-11 4.41344e-09 * ----------------------------------------------------------------------------------------------------- 9 Si 1 -7.460865760631656e+00 -7.460865760637602e+00 5.94547e-12 5.20117e-12 2 -6.771629149396631e+01 -6.771629149400624e+01 3.99325e-11 2.99352e-10 3 -6.478947501245651e+01 -6.478947501245543e+01 1.08002e-12 2.21377e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 1.735175043906664e+01 1.735175043908481e+01 1.81757e-11 7.78932e-11 2 8.994327647724618e-01 8.994327647628340e-01 9.62785e-12 9.50771e-11 3 7.887841886783038e+00 7.887841886783330e+00 2.92211e-13 1.54984e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -2.935581402521080e+02 -2.935581402525017e+02 3.93641e-10 5.21368e-10 2 -1.033711984990549e+02 -1.033711984989999e+02 5.50813e-11 1.38414e-10 3 -3.543727052593245e+02 -3.543727052596482e+02 3.23723e-10 4.85954e-10 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.309560869161443e+01 -1.309560869161932e+01 4.88853e-12 1.74118e-11 2 1.176297215424892e+02 1.176297215424756e+02 1.36140e-11 4.86821e-10 3 -1.280693436102302e+01 -1.280693436101130e+01 1.17240e-11 3.00050e-10 ----------------------------------------------------------------------------------------------------- 13 Si 1 1.654613511197154e+02 1.654613511198147e+02 9.93623e-11 5.62750e-10 2 7.278817986702460e+02 7.278817986701818e+02 6.42331e-11 1.15938e-09 3 -8.313047472206777e+02 -8.313047472208862e+02 2.08502e-10 6.78642e-09 * ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.904881133620527e+00 -2.904881133609016e+00 1.15108e-11 7.41139e-10 2 7.886049084478302e+01 7.886049084479269e+01 9.67759e-12 3.48848e-10 3 -4.713031185078632e+01 -4.713031185078744e+01 1.11555e-12 5.34044e-11 ----------------------------------------------------------------------------------------------------- 15 Si 1 -2.116839991399069e+01 -2.116839991397392e+01 1.67653e-11 3.66061e-10 2 1.374189786837457e+02 1.374189786839233e+02 1.77607e-10 3.71529e-10 3 2.168932478161269e+02 2.168932478158665e+02 2.60428e-10 1.55399e-09 ----------------------------------------------------------------------------------------------------- 16 Si 1 3.925696456366399e+02 3.925696456368147e+02 1.74794e-10 1.73259e-10 2 2.815527704366330e+02 2.815527704368162e+02 1.83149e-10 2.69210e-10 3 -5.968305918699390e+02 -5.968305918695110e+02 4.28031e-10 1.34889e-09 ----------------------------------------------------------------------------------------------------- 17 Si 1 -9.025182993778121e+01 -9.025182993778149e+01 2.84217e-13 9.47864e-12 2 -9.776268142524934e+01 -9.776268142528485e+01 3.55129e-11 6.15756e-10 3 -1.170769784267889e+00 -1.170769784264703e+00 3.18612e-12 7.78639e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 7.370444073090148e+01 7.370444073089186e+01 9.62075e-12 2.82171e-10 2 1.647871341914358e+02 1.647871341915844e+02 1.48560e-10 4.82515e-10 3 -6.305371624586434e+01 -6.305371624588551e+01 2.11671e-11 6.12900e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -3.846623629461864e+01 -3.846623629457443e+01 4.42100e-11 2.03983e-10 2 -5.549041668876245e+01 -5.549041668878694e+01 2.44924e-11 3.24221e-10 3 1.132555927889839e+02 1.132555927890717e+02 8.77804e-11 6.41506e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 -4.075594846861456e+01 -4.075594846861627e+01 1.71241e-12 1.46848e-10 2 -3.054013861655308e+01 -3.054013861655040e+01 2.67164e-12 1.49409e-10 3 8.986522634889985e+00 8.986522634895779e+00 5.79448e-12 4.00972e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 -3.505333325285488e+01 -3.505333325286014e+01 5.25802e-12 1.37334e-10 2 -1.685918774787333e+01 -1.685918774784826e+01 2.50644e-11 2.24247e-11 3 -7.236975142292262e+01 -7.236975142290265e+01 1.99663e-11 1.23038e-10 ----------------------------------------------------------------------------------------------------- 22 Si 1 5.499655002293776e+01 5.499655002291358e+01 2.41798e-11 3.50958e-10 2 1.008311471209053e+03 1.008311471209245e+03 1.91335e-10 8.74320e-09 * 3 5.869804224552411e+02 5.869804224552004e+02 4.06999e-11 1.50339e-09 ----------------------------------------------------------------------------------------------------- 23 Si 1 5.313222056757474e+01 5.313222056758553e+01 1.07860e-11 3.77625e-10 2 -2.340021362631511e+00 -2.340021362603393e+00 2.81184e-11 1.37701e-10 3 4.081787986980503e+01 4.081787986980802e+01 2.98428e-12 2.15486e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 -2.566537823067542e+00 -2.566537823072415e+00 4.87255e-12 7.83049e-11 2 -8.347669864916067e-01 -8.347669865393029e-01 4.76962e-11 2.52944e-10 3 3.756739939005911e+00 3.756739938994416e+00 1.14957e-11 1.14436e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -2.613861544009695e+02 -2.613861544008601e+02 1.09424e-10 2.29062e-09 * 2 -2.986657488864091e+02 -2.986657488864477e+02 3.85967e-11 2.21178e-10 3 -1.050216307713701e+02 -1.050216307713755e+02 5.34328e-12 5.37327e-10 ----------------------------------------------------------------------------------------------------- 26 Si 1 -9.163747406867164e+02 -9.163747406875646e+02 8.48104e-10 3.27634e-09 * 2 8.723260321427639e+02 8.723260321428886e+02 1.24714e-10 1.31854e-09 3 5.536289048223487e+02 5.536289048224563e+02 1.07661e-10 1.01522e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 1.605930094596521e+03 1.605930094597789e+03 1.26829e-09 2.15027e-09 2 -1.266854825078334e+03 -1.266854825078721e+03 3.87445e-10 3.28396e-09 * 3 3.169682202924572e+02 3.169682202924351e+02 2.21121e-11 3.94436e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 -1.541731522065265e+03 -1.541731522065135e+03 1.29603e-10 4.77257e-10 2 1.385986318057010e+03 1.385986318055948e+03 1.06161e-09 2.35741e-09 * 3 -5.313151221743254e+01 -5.313151221747649e+01 4.39542e-11 8.58961e-10 ----------------------------------------------------------------------------------------------------- 29 Si 1 9.378773215273726e+02 9.378773215274866e+02 1.14028e-10 1.66381e-09 2 -8.251020665835641e+02 -8.251020665834931e+02 7.10543e-11 3.23962e-09 * 3 3.263912409650574e+02 3.263912409646119e+02 4.45482e-10 6.97867e-10 ----------------------------------------------------------------------------------------------------- 30 Si 1 1.388607070950036e+02 1.388607070950290e+02 2.54090e-11 4.17941e-10 2 9.230644720962133e+00 9.230644720985667e+00 2.35350e-11 1.72486e-10 3 -1.420414092253589e+02 -1.420414092252890e+02 6.99174e-11 4.45169e-10 ----------------------------------------------------------------------------------------------------- 31 Si 1 7.020947265698642e+00 7.020947265682910e+00 1.57323e-11 6.93259e-11 2 -7.780087869454201e+00 -7.780087869484168e+00 2.99671e-11 1.28532e-10 3 -6.249594986618055e+00 -6.249594986614766e+00 3.28892e-12 5.45963e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.268329624251726e+02 -1.268329624253353e+02 1.62686e-10 1.87782e-10 2 9.878572890264522e+00 9.878572890241902e+00 2.26201e-11 3.55840e-10 3 1.521404668872193e+02 1.521404668873771e+02 1.57797e-10 2.09184e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 5.71371e-11 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 = Sm | a0 = 5.446038246154785 | (Configuration in file "config-Sm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 -2.652887368273468e+00 -2.652887368275500e+00 2.03171e-12 2.62235e-12 2 -2.390727720520479e+00 -2.390727720516886e+00 3.59268e-12 1.82450e-11 3 -7.000982355830904e-01 -7.000982355831645e-01 7.41629e-14 7.40441e-12 ----------------------------------------------------------------------------------------------------- 2 Sm 1 2.900228898996134e+00 2.900228898996236e+00 1.02141e-13 1.10001e-12 2 8.611545245688053e+00 8.611545245690277e+00 2.22400e-12 5.76783e-12 3 -9.040433713946355e+00 -9.040433713943354e+00 3.00027e-12 5.19194e-11 ----------------------------------------------------------------------------------------------------- 3 Sm 1 -6.535312180545463e+00 -6.535312180545876e+00 4.13003e-13 4.86740e-11 2 -1.472341617828244e+01 -1.472341617828528e+01 2.84039e-12 3.36371e-11 3 6.325453496921302e+00 6.325453496920674e+00 6.27942e-13 7.14984e-12 ----------------------------------------------------------------------------------------------------- 4 Sm 1 -2.776176011120814e+00 -2.776176011117691e+00 3.12239e-12 7.27747e-11 * 2 -2.202051407099249e+00 -2.202051407100648e+00 1.39888e-12 1.10987e-11 3 -6.268236347162980e-01 -6.268236347164635e-01 1.65534e-13 4.41258e-12 ----------------------------------------------------------------------------------------------------- 5 Sm 1 -2.250046685054693e+00 -2.250046685053892e+00 8.00693e-13 8.93952e-13 2 -1.836905276361227e+00 -1.836905276361118e+00 1.09246e-13 6.01520e-10 * 3 -2.185709944355606e+00 -2.185709944355433e+00 1.72751e-13 2.86082e-12 ----------------------------------------------------------------------------------------------------- 6 Sm 1 1.295976151109781e+00 1.295976151108154e+00 1.62692e-12 4.45732e-12 2 2.106893522204266e+00 2.106893522204072e+00 1.94511e-13 1.01061e-11 3 -8.798930587322730e-01 -8.798930587325966e-01 3.23630e-13 5.49139e-12 ----------------------------------------------------------------------------------------------------- 7 Sm 1 1.653371628291312e+00 1.653371628289680e+00 1.63203e-12 1.20683e-11 2 -1.623464990876921e+00 -1.623464990876870e+00 5.10703e-14 1.27165e-11 3 2.015649548191383e+00 2.015649548190825e+00 5.57332e-13 1.88116e-12 ----------------------------------------------------------------------------------------------------- 8 Sm 1 1.045325560663619e+01 1.045325560662934e+01 6.85318e-12 3.88241e-11 2 9.392799870624740e+00 9.392799870629759e+00 5.01821e-12 6.06981e-12 3 6.713489160288112e-01 6.713489160280903e-01 7.20868e-13 9.50018e-12 ----------------------------------------------------------------------------------------------------- 9 Sm 1 -5.876851428209569e-01 -5.876851428216350e-01 6.78124e-13 9.32165e-12 2 -1.192938106506741e+00 -1.192938106506721e+00 2.06501e-14 2.15961e-12 3 -1.594214192540431e+00 -1.594214192539033e+00 1.39733e-12 3.53317e-12 ----------------------------------------------------------------------------------------------------- 10 Sm 1 8.861687597060494e-01 8.861687597075329e-01 1.48359e-12 4.87332e-12 2 4.141805632130207e-01 4.141805632138179e-01 7.97251e-13 8.58547e-12 3 -5.138804147895771e-01 -5.138804147899443e-01 3.67151e-13 9.55380e-12 ----------------------------------------------------------------------------------------------------- 11 Sm 1 -8.199975042430792e+00 -8.199975042418236e+00 1.25553e-11 1.80334e-10 * 2 -7.381444445209319e+00 -7.381444445203381e+00 5.93836e-12 3.65228e-11 3 2.287283922402342e+00 2.287283922401938e+00 4.04121e-13 1.32783e-12 ----------------------------------------------------------------------------------------------------- 12 Sm 1 3.709869657148112e-01 3.709869657155379e-01 7.26696e-13 3.44247e-12 2 9.226192034018272e-01 9.226192034021542e-01 3.26961e-13 6.26987e-12 3 1.760821769574730e+00 1.760821769572487e+00 2.24354e-12 7.62612e-12 ----------------------------------------------------------------------------------------------------- 13 Sm 1 -3.634980972005966e+00 -3.634980972005641e+00 3.25073e-13 4.81570e-12 2 -2.611022670957981e+00 -2.611022670961067e+00 3.08553e-12 5.89129e-12 3 -5.651883673957222e+00 -5.651883673959180e+00 1.95755e-12 2.06404e-11 ----------------------------------------------------------------------------------------------------- 14 Sm 1 8.690826378227012e-01 8.690826378224104e-01 2.90878e-13 9.59810e-12 2 1.101387377164995e+00 1.101387377165511e+00 5.16254e-13 5.41700e-12 3 2.258046330878225e-01 2.258046330873856e-01 4.36873e-13 2.94692e-12 ----------------------------------------------------------------------------------------------------- 15 Sm 1 3.011238512994674e+00 3.011238512994178e+00 4.96048e-13 2.17115e-11 2 -2.705091593298302e+00 -2.705091593298356e+00 5.32907e-14 6.27187e-12 3 2.144451469156226e+00 2.144451469156010e+00 2.16271e-13 1.85545e-11 ----------------------------------------------------------------------------------------------------- 16 Sm 1 5.650710648344248e+00 5.650710648341280e+00 2.96740e-12 1.71427e-11 2 9.627660920927529e+00 9.627660920923397e+00 4.13181e-12 5.43885e-11 3 -1.927271718687477e+00 -1.927271718687403e+00 7.39409e-14 2.13392e-11 ----------------------------------------------------------------------------------------------------- 17 Sm 1 5.429941794239673e-01 5.429941794172015e-01 6.76581e-12 9.81537e-12 2 -1.253798022125139e+00 -1.253798022128204e+00 3.06533e-12 7.05200e-11 * 3 -1.720795201495415e+00 -1.720795201495394e+00 2.06501e-14 1.91307e-11 ----------------------------------------------------------------------------------------------------- 18 Sm 1 6.330591721175943e-01 6.330591721164097e-01 1.18461e-12 1.69913e-11 2 -1.839488787089208e+00 -1.839488787089086e+00 1.22569e-13 1.62337e-12 3 -1.220072281325947e-01 -1.220072281325534e-01 4.12864e-14 1.40662e-11 ----------------------------------------------------------------------------------------------------- 19 Sm 1 -3.897148370583998e-01 -3.897148370581727e-01 2.27096e-13 9.55780e-12 2 -1.419655077782087e+00 -1.419655077781830e+00 2.56462e-13 2.75115e-11 3 2.297803349134556e+00 2.297803349134124e+00 4.31655e-13 1.78813e-11 ----------------------------------------------------------------------------------------------------- 20 Sm 1 -3.752692242501972e+00 -3.752692242498547e+00 3.42437e-12 2.63700e-12 2 1.729810788925521e+00 1.729810788924718e+00 8.02469e-13 3.31091e-12 3 2.041239854553782e+00 2.041239854554521e+00 7.39409e-13 2.20637e-11 ----------------------------------------------------------------------------------------------------- 21 Sm 1 8.156577168676361e-01 8.156577168702880e-01 2.65188e-12 2.68601e-11 2 -1.616408154158215e+00 -1.616408154157463e+00 7.51621e-13 1.21696e-11 3 -5.594271959338482e+00 -5.594271959341324e+00 2.84128e-12 1.77831e-11 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.495979041741241e+00 1.495979041742159e+00 9.18154e-13 2.56706e-12 2 1.339441345792497e+00 1.339441345793214e+00 7.17648e-13 5.57399e-12 3 -2.841308327583700e+00 -2.841308327581388e+00 2.31193e-12 9.54570e-12 ----------------------------------------------------------------------------------------------------- 23 Sm 1 2.470999943473606e+00 2.470999943471004e+00 2.60147e-12 7.16893e-12 2 -2.092284742314074e+00 -2.092284742317227e+00 3.15259e-12 3.90266e-12 3 2.484455900276834e+00 2.484455900276518e+00 3.16192e-13 2.62146e-12 ----------------------------------------------------------------------------------------------------- 24 Sm 1 -3.551590389933748e+00 -3.551590389932564e+00 1.18439e-12 1.40368e-11 2 -2.521320944765899e-01 -2.521320944763598e-01 2.30094e-13 3.07931e-12 3 3.747487057419048e+00 3.747487057418663e+00 3.85025e-13 2.10099e-12 ----------------------------------------------------------------------------------------------------- 25 Sm 1 -1.436345283758355e+00 -1.436345283759299e+00 9.44356e-13 7.90523e-12 2 4.076793029984184e+00 4.076793029983496e+00 6.88338e-13 8.37819e-12 3 2.130640757731541e+00 2.130640757731574e+00 3.37508e-14 2.78355e-12 ----------------------------------------------------------------------------------------------------- 26 Sm 1 -3.402800969457157e+00 -3.402800969456012e+00 1.14531e-12 1.55844e-11 2 1.720902963911516e-01 1.720902963909000e-01 2.51521e-13 2.02923e-11 3 -8.359493277030332e-01 -8.359493277017627e-01 1.27054e-12 5.04474e-12 ----------------------------------------------------------------------------------------------------- 27 Sm 1 9.247982845002624e-01 9.247982845002423e-01 2.00950e-14 1.27768e-11 2 3.897380800911066e+00 3.897380800910177e+00 8.89511e-13 2.80065e-11 3 2.956266045713974e+00 2.956266045716023e+00 2.04858e-12 2.73870e-12 ----------------------------------------------------------------------------------------------------- 28 Sm 1 3.496292430679901e-01 3.496292430667927e-01 1.19749e-12 3.18445e-12 2 -6.300931600444832e-01 -6.300931600443664e-01 1.16795e-13 5.47917e-12 3 -3.665655092373722e-01 -3.665655092374537e-01 8.15459e-14 9.79894e-12 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -6.323781342367158e+00 -6.323781342354566e+00 1.25917e-11 1.73133e-11 2 -7.939831333702072e+00 -7.939831333696032e+00 6.03961e-12 4.76552e-11 3 -3.397037600485243e+00 -3.397037600485045e+00 1.98508e-13 4.97558e-12 ----------------------------------------------------------------------------------------------------- 30 Sm 1 7.750615463574456e+00 7.750615463577138e+00 2.68230e-12 3.56248e-12 2 7.326659175246772e+00 7.326659175241694e+00 5.07772e-12 8.37197e-12 3 2.273238559306996e+00 2.273238559307389e+00 3.93019e-13 8.88845e-12 ----------------------------------------------------------------------------------------------------- 31 Sm 1 2.333822773385144e+00 2.333822773385323e+00 1.78968e-13 5.07994e-12 2 1.288145786414087e+00 1.288145786414208e+00 1.20570e-13 1.43789e-11 3 1.365812100870564e+00 1.365812100872132e+00 1.56786e-12 5.40989e-12 ----------------------------------------------------------------------------------------------------- 32 Sm 1 1.085412839561133e+00 1.085412839560403e+00 7.30749e-13 9.67537e-12 2 1.703345833914816e+00 1.703345833913427e+00 1.38844e-12 7.55374e-12 3 3.270386360914258e+00 3.270386360915007e+00 7.48290e-13 1.83542e-12 ----------------------------------------------------------------------------------------------------- * 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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 1.24602e-11 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 = Sn | a0 = 3.8232297897338867 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -8.587030401404318e+00 -8.587030401402854e+00 1.46372e-12 7.92895e-11 2 -4.191266346327330e+00 -4.191266346325551e+00 1.77902e-12 1.47784e-11 3 -5.077412064396685e+00 -5.077412064396274e+00 4.11227e-13 4.37339e-12 ----------------------------------------------------------------------------------------------------- 2 Sn 1 3.299046742417033e+01 3.299046742417230e+01 1.96820e-12 3.98757e-11 2 -6.310835317832044e+01 -6.310835317831387e+01 6.57252e-12 2.53593e-11 3 -8.827538285462981e+01 -8.827538285463220e+01 2.38742e-12 6.97497e-10 * ----------------------------------------------------------------------------------------------------- 3 Sn 1 -2.419037149066222e+01 -2.419037149066187e+01 3.55271e-13 1.26427e-10 2 -2.773865348350359e+01 -2.773865348349819e+01 5.39302e-12 2.01972e-11 3 1.351889721659016e+01 1.351889721659097e+01 8.13571e-13 6.10445e-11 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -4.205397022878902e+01 -4.205397022880538e+01 1.63638e-11 1.39082e-10 2 -2.777544687001621e+01 -2.777544687000481e+01 1.13971e-11 1.50784e-10 3 2.631608359329916e+01 2.631608359332937e+01 3.02052e-11 5.90603e-11 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -1.225066479874371e+01 -1.225066479875108e+01 7.36655e-12 8.41407e-11 2 -3.288389535460666e+00 -3.288389535457946e+00 2.72005e-12 6.13420e-12 3 -2.525375874810918e+01 -2.525375874811234e+01 3.15126e-12 4.42633e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 3.624811991238916e+01 3.624811991242217e+01 3.30118e-11 2.64343e-10 2 -3.587862118488716e+01 -3.587862118489166e+01 4.50484e-12 1.78275e-11 3 -1.546425373524849e+01 -1.546425373524998e+01 1.49392e-12 3.16334e-11 ----------------------------------------------------------------------------------------------------- 7 Sn 1 2.912614291579196e+01 2.912614291580743e+01 1.54756e-11 1.22686e-10 2 -1.533163745271778e+01 -1.533163745271825e+01 4.72511e-13 9.80833e-11 3 1.342846283316645e+01 1.342846283316251e+01 3.94351e-12 1.04041e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 1.870194220330965e+00 1.870194220326016e+00 4.94871e-12 1.48770e-11 2 8.523551331136281e+01 8.523551331135701e+01 5.79803e-12 3.27674e-10 3 -5.841412571823373e+01 -5.841412571822924e+01 4.48352e-12 1.17836e-10 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -2.835191632026029e+01 -2.835191632025888e+01 1.40687e-12 5.16600e-11 2 3.154384652502665e+00 3.154384652505374e+00 2.70983e-12 9.98357e-12 3 -3.462544033429591e+01 -3.462544033429440e+01 1.51346e-12 6.61657e-11 ----------------------------------------------------------------------------------------------------- 10 Sn 1 -3.131061542313593e+01 -3.131061542314458e+01 8.65086e-12 1.23848e-11 2 1.668380411109353e+01 1.668380411111378e+01 2.02505e-11 3.31006e-11 3 -6.367375318111903e+01 -6.367375318111966e+01 6.25278e-13 2.42188e-10 ----------------------------------------------------------------------------------------------------- 11 Sn 1 4.018656465128606e+01 4.018656465129225e+01 6.19593e-12 3.55563e-10 2 6.939691570089633e+01 6.939691570088942e+01 6.90648e-12 9.89928e-11 3 1.049990084628666e+02 1.049990084629776e+02 1.10958e-10 2.42693e-10 ----------------------------------------------------------------------------------------------------- 12 Sn 1 -5.853381587739825e+00 -5.853381587733308e+00 6.51657e-12 1.55165e-11 2 9.024832939954543e+00 9.024832939956172e+00 1.62892e-12 1.41629e-11 3 1.146924209752289e+01 1.146924209752278e+01 1.15463e-13 3.61862e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -6.176472787612187e+01 -6.176472787611625e+01 5.62750e-12 2.60769e-12 2 3.380255608733454e+01 3.380255608732941e+01 5.12301e-12 5.28573e-11 3 -3.186143435289900e+01 -3.186143435288352e+01 1.54792e-11 8.82174e-11 ----------------------------------------------------------------------------------------------------- 14 Sn 1 -2.682023623771424e+00 -2.682023623775832e+00 4.40847e-12 1.62343e-10 2 -3.207473761092128e+00 -3.207473761085228e+00 6.90070e-12 2.76459e-11 3 2.940570123010069e+00 2.940570123011002e+00 9.33031e-13 3.50622e-11 ----------------------------------------------------------------------------------------------------- 15 Sn 1 3.294197689757082e+01 3.294197689761256e+01 4.17373e-11 5.76108e-11 2 2.187646354163281e+01 2.187646354163466e+01 1.85096e-12 1.41895e-11 3 4.296333417019814e+01 4.296333417020652e+01 8.38440e-12 1.07320e-10 ----------------------------------------------------------------------------------------------------- 16 Sn 1 4.539870567089541e+01 4.539870567087986e+01 1.55467e-11 8.43272e-11 2 -5.237519790394370e-01 -5.237519790389011e-01 5.35905e-13 2.02096e-11 3 4.897467983924352e+01 4.897467983922301e+01 2.05134e-11 1.16437e-10 ----------------------------------------------------------------------------------------------------- 17 Sn 1 1.615203811686749e+00 1.615203811684633e+00 2.11631e-12 2.78533e-12 2 3.018988377815205e+00 3.018988377815385e+00 1.79856e-13 1.77951e-11 3 -5.392794347998272e+00 -5.392794347997357e+00 9.14824e-13 1.70726e-11 ----------------------------------------------------------------------------------------------------- 18 Sn 1 -3.076975116648854e+01 -3.076975116647638e+01 1.21680e-11 1.11864e-10 2 6.220611858582290e+00 6.220611858584138e+00 1.84830e-12 1.52358e-11 3 -2.297874642327927e+01 -2.297874642328832e+01 9.04876e-12 3.92042e-11 ----------------------------------------------------------------------------------------------------- 19 Sn 1 -1.802834828345099e+01 -1.802834828345104e+01 5.32907e-14 3.44578e-11 2 -1.167149715163024e+01 -1.167149715162500e+01 5.24913e-12 4.52864e-11 3 1.546643187894493e+01 1.546643187894767e+01 2.73737e-12 4.34408e-11 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -8.490832627939607e+00 -8.490832627942519e+00 2.91145e-12 2.83471e-11 2 -7.396072667311177e+00 -7.396072667304153e+00 7.02371e-12 3.73204e-11 3 -8.733212681306171e-01 -8.733212681265090e-01 4.10805e-12 4.34925e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 1.821100639638900e+01 1.821100639639430e+01 5.30065e-12 2.27850e-10 2 -7.821012062778722e+01 -7.821012062782071e+01 3.34950e-11 1.82652e-10 3 4.951900037472534e+01 4.951900037473688e+01 1.15463e-11 5.47189e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 2.177275561690494e+01 2.177275561691733e+01 1.23919e-11 1.19837e-10 2 -4.575942979603774e+00 -4.575942979602164e+00 1.61027e-12 2.60529e-11 3 3.828553394615092e+00 3.828553394620103e+00 5.01021e-12 2.54654e-11 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -3.510106896314506e+00 -3.510106896317446e+00 2.93987e-12 3.28577e-11 2 -3.098142064035009e+00 -3.098142064035332e+00 3.22409e-13 5.91660e-12 3 2.474104827006150e+00 2.474104827014352e+00 8.20188e-12 1.90443e-11 ----------------------------------------------------------------------------------------------------- 24 Sn 1 2.963037138401397e+01 2.963037138399810e+01 1.58664e-11 4.77378e-11 2 -2.087461489748553e+01 -2.087461489749272e+01 7.18714e-12 6.65388e-11 3 4.590754755879897e+01 4.590754755876912e+01 2.98499e-11 8.55280e-11 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -2.364852018364408e+01 -2.364852018363761e+01 6.47304e-12 9.78986e-11 2 -2.738962348420681e+01 -2.738962348420768e+01 8.73968e-13 1.01480e-10 3 -1.986828578379882e+01 -1.986828578379307e+01 5.74829e-12 4.41815e-11 ----------------------------------------------------------------------------------------------------- 26 Sn 1 2.828869522837245e+01 2.828869522837998e+01 7.53531e-12 6.05986e-11 2 1.364768374218909e+01 1.364768374218274e+01 6.35936e-12 2.19664e-11 3 -1.262764443735711e+01 -1.262764443734655e+01 1.05569e-11 2.43237e-11 ----------------------------------------------------------------------------------------------------- 27 Sn 1 7.472079441938449e+00 7.472079441932608e+00 5.84155e-12 2.87663e-11 2 2.753247397136019e+01 2.753247397136293e+01 2.73559e-12 1.36840e-10 3 1.729558432759119e+01 1.729558432758282e+01 8.37375e-12 1.69358e-11 ----------------------------------------------------------------------------------------------------- 28 Sn 1 -8.268206435221906e+00 -8.268206435238879e+00 1.69731e-11 4.02522e-11 2 9.974101115808891e+00 9.974101115812861e+00 3.97016e-12 1.34079e-11 3 1.893164746245388e+01 1.893164746245359e+01 2.84217e-13 7.42468e-09 * ----------------------------------------------------------------------------------------------------- 29 Sn 1 -4.280111618250599e+01 -4.280111618250722e+01 1.22213e-12 1.10290e-10 2 1.679604812459944e+01 1.679604812461154e+01 1.20934e-11 5.46478e-11 3 -6.583179919176217e+01 -6.583179919176733e+01 5.15854e-12 2.63043e-11 ----------------------------------------------------------------------------------------------------- 30 Sn 1 3.790872026276802e+01 3.790872026279704e+01 2.90186e-11 3.53353e-11 2 9.309595588571517e+00 9.309595588569872e+00 1.64491e-12 1.82450e-10 3 -4.211100185548973e+01 -4.211100185546906e+01 2.06697e-11 5.15357e-11 ----------------------------------------------------------------------------------------------------- 31 Sn 1 7.092354049604873e+01 7.092354049605767e+01 8.93863e-12 2.27917e-09 * 2 -5.809711754271641e+01 -5.809711754275805e+01 4.16378e-11 1.58892e-10 3 4.305743859910136e+01 4.305743859910606e+01 4.69669e-12 1.15726e-10 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -8.202296080436278e+01 -8.202296080437605e+01 1.32729e-11 3.97108e-10 * 2 6.668275208243703e+01 6.668275208245849e+01 2.14584e-11 3.07296e-10 3 3.123856753761386e+01 3.123856753760495e+01 8.90310e-12 2.96829e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 4.70394e-12 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 = Sr | a0 = 5.363528251647949 | (Configuration in file "config-Sr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sr 1 -5.201422993651709e-01 -5.201422993651958e-01 2.49800e-14 9.32365e-13 2 -3.822861226049972e-01 -3.822861226049431e-01 5.41234e-14 5.75040e-13 3 -6.747683654755637e-01 -6.747683654754676e-01 9.61453e-14 5.15554e-12 ----------------------------------------------------------------------------------------------------- 2 Sr 1 -3.540405688755751e-01 -3.540405688754826e-01 9.25371e-14 3.35565e-13 2 2.390374973131150e-01 2.390374973128634e-01 2.51660e-13 4.97130e-13 3 -2.493157888745653e-01 -2.493157888745887e-01 2.34535e-14 6.93356e-12 ----------------------------------------------------------------------------------------------------- 3 Sr 1 -2.165406090619245e-01 -2.165406090618814e-01 4.31044e-14 3.72730e-13 2 -2.983277543977967e-01 -2.983277543977128e-01 8.38773e-14 5.65048e-13 3 -4.609473012167090e-01 -4.609473012169116e-01 2.02560e-13 5.82923e-13 ----------------------------------------------------------------------------------------------------- 4 Sr 1 3.274777942888448e-02 3.274777942868394e-02 2.00541e-13 1.37344e-12 2 7.374318410361218e-01 7.374318410350709e-01 1.05094e-12 8.76854e-13 3 -4.659207776461038e-01 -4.659207776460924e-01 1.14353e-14 2.43638e-12 ----------------------------------------------------------------------------------------------------- 5 Sr 1 -8.492598229238824e-01 -8.492598229235856e-01 2.96763e-13 1.10534e-12 2 -2.001887990167747e-01 -2.001887990167313e-01 4.34375e-14 1.42680e-12 3 -1.009080798858620e+00 -1.009080798857974e+00 6.46150e-13 2.34035e-12 ----------------------------------------------------------------------------------------------------- 6 Sr 1 9.440873075890285e-01 9.440873075893821e-01 3.53606e-13 9.96314e-13 2 -8.061770735547676e-01 -8.061770735544413e-01 3.26295e-13 5.97211e-12 3 -4.937289166480656e-01 -4.937289166482308e-01 1.65146e-13 8.25395e-13 ----------------------------------------------------------------------------------------------------- 7 Sr 1 9.295401142354932e-01 9.295401142357690e-01 2.75779e-13 5.03153e-13 2 -2.156745704950697e-01 -2.156745704952004e-01 1.30729e-13 8.99059e-13 3 1.002261999704267e+00 1.002261999704366e+00 9.92539e-14 4.22617e-12 ----------------------------------------------------------------------------------------------------- 8 Sr 1 -5.549527207402402e-02 -5.549527207467538e-02 6.51354e-13 2.18545e-12 2 -1.131715275507436e+00 -1.131715275507003e+00 4.33653e-13 1.33427e-12 3 1.011073384870395e+00 1.011073384870811e+00 4.16334e-13 1.27209e-12 ----------------------------------------------------------------------------------------------------- 9 Sr 1 -3.162334735574913e-01 -3.162334735575470e-01 5.56777e-14 2.26658e-12 2 -6.417889239054998e-01 -6.417889239055682e-01 6.83897e-14 2.40086e-12 3 -3.688119240237336e-02 -3.688119240238961e-02 1.62440e-14 1.31607e-12 ----------------------------------------------------------------------------------------------------- 10 Sr 1 5.418858110867003e-01 5.418858110869491e-01 2.48801e-13 1.28642e-12 2 4.974416808053257e-01 4.974416808052430e-01 8.27116e-14 1.51790e-12 3 -1.638310171588167e-01 -1.638310171586659e-01 1.50824e-13 1.11647e-12 ----------------------------------------------------------------------------------------------------- 11 Sr 1 -1.789121199366027e+00 -1.789121199364471e+00 1.55542e-12 2.94549e-11 * 2 -1.187426677277112e+00 -1.187426677276355e+00 7.57394e-13 5.06950e-12 3 -8.112479091226379e-01 -8.112479091215501e-01 1.08780e-12 3.50286e-12 ----------------------------------------------------------------------------------------------------- 12 Sr 1 -5.112277753382166e-01 -5.112277753386321e-01 4.15445e-13 2.90934e-12 2 1.201333518478200e+00 1.201333518477243e+00 9.57678e-13 2.67519e-12 3 -1.088874143797004e+00 -1.088874143795242e+00 1.76170e-12 2.09199e-11 * ----------------------------------------------------------------------------------------------------- 13 Sr 1 -1.285139048400687e+00 -1.285139048401000e+00 3.12861e-13 7.92344e-12 2 1.461049386614889e+00 1.461049386615124e+00 2.34479e-13 2.21001e-12 3 -1.639235627183296e+00 -1.639235627183958e+00 6.61915e-13 6.78035e-12 ----------------------------------------------------------------------------------------------------- 14 Sr 1 -1.253053233986774e-02 -1.253053233993805e-02 7.03066e-14 3.06797e-12 2 4.704805751464958e-02 4.704805751449118e-02 1.58408e-13 6.25854e-13 3 2.153903215166829e-02 2.153903215183613e-02 1.67838e-13 4.16792e-13 ----------------------------------------------------------------------------------------------------- 15 Sr 1 1.465692745904953e+00 1.465692745904689e+00 2.64677e-13 7.41296e-12 2 5.367149609126334e-01 5.367149609122908e-01 3.42615e-13 1.01041e-12 3 -7.138803695393896e-02 -7.138803695456160e-02 6.22641e-13 3.55428e-12 ----------------------------------------------------------------------------------------------------- 16 Sr 1 7.827672592220064e-01 7.827672592220979e-01 9.14824e-14 7.53064e-13 2 1.618193224326737e+00 1.618193224328087e+00 1.34981e-12 2.37899e-12 3 -6.669327393426061e-01 -6.669327393427518e-01 1.45661e-13 9.73444e-13 ----------------------------------------------------------------------------------------------------- 17 Sr 1 -3.051060630826807e-01 -3.051060630827995e-01 1.18849e-13 4.35318e-13 2 -6.395386428730846e-01 -6.395386428725300e-01 5.54556e-13 1.51845e-12 3 5.351465471327982e-01 5.351465471325297e-01 2.68452e-13 9.33609e-12 ----------------------------------------------------------------------------------------------------- 18 Sr 1 3.676128359092056e-01 3.676128359095520e-01 3.46445e-13 3.15820e-12 2 8.458085752422063e-01 8.458085752435093e-01 1.30296e-12 4.54869e-12 3 4.779741743882326e-01 4.779741743878870e-01 3.45668e-13 2.28345e-12 ----------------------------------------------------------------------------------------------------- 19 Sr 1 1.191399022002010e-01 1.191399022001826e-01 1.83881e-14 4.43749e-12 2 4.190685053202583e-02 4.190685053217869e-02 1.52857e-13 4.51826e-13 3 -1.194282807844430e-01 -1.194282807841498e-01 2.93224e-13 2.16932e-12 ----------------------------------------------------------------------------------------------------- 20 Sr 1 -1.313646943702848e-01 -1.313646943703492e-01 6.43929e-14 3.89411e-13 2 -1.205305971992607e-01 -1.205305971987133e-01 5.47409e-13 2.72732e-12 3 -7.364483614929324e-02 -7.364483614994954e-02 6.56308e-13 7.99638e-14 ----------------------------------------------------------------------------------------------------- 21 Sr 1 7.889168251113582e-01 7.889168251111256e-01 2.32592e-13 8.50764e-13 2 -5.651614800885797e-02 -5.651614800864441e-02 2.13565e-13 6.18769e-13 3 7.197274556419857e-01 7.197274556429716e-01 9.85878e-13 1.97919e-12 ----------------------------------------------------------------------------------------------------- 22 Sr 1 1.002059426630119e+00 1.002059426630249e+00 1.29230e-13 3.49698e-12 2 -1.267420424363594e+00 -1.267420424363251e+00 3.43059e-13 8.34399e-12 3 7.636283267095002e-01 7.636283267094249e-01 7.52731e-14 5.67857e-12 ----------------------------------------------------------------------------------------------------- 23 Sr 1 2.050136548705596e-01 2.050136548704810e-01 7.85205e-14 4.60076e-13 2 -2.097762445311837e-01 -2.097762445316827e-01 4.98962e-13 5.54917e-13 3 -1.122076195857433e-01 -1.122076195860286e-01 2.85244e-13 1.59366e-12 ----------------------------------------------------------------------------------------------------- 24 Sr 1 -7.923981639811043e-01 -7.923981639811377e-01 3.34177e-14 4.84568e-12 2 6.924698713600863e-02 6.924698713554985e-02 4.58786e-13 2.16949e-12 3 1.479929761862820e-01 1.479929761865825e-01 3.00482e-13 3.07143e-13 ----------------------------------------------------------------------------------------------------- 25 Sr 1 -4.964657006787517e-02 -4.964657006777600e-02 9.91707e-14 1.75122e-12 2 -1.319531375076428e+00 -1.319531375076477e+00 4.92939e-14 5.61862e-12 3 7.187416881110141e-01 7.187416881111903e-01 1.76192e-13 1.77647e-12 ----------------------------------------------------------------------------------------------------- 26 Sr 1 1.846884713132678e-01 1.846884713131449e-01 1.22818e-13 1.84705e-12 2 2.684866705526912e-01 2.684866705527630e-01 7.18314e-14 5.60940e-13 3 9.230463810940495e-01 9.230463810936730e-01 3.76477e-13 2.56184e-12 ----------------------------------------------------------------------------------------------------- 27 Sr 1 3.622836685718305e-01 3.622836685721832e-01 3.52662e-13 3.48277e-13 2 -4.385326523436344e-01 -4.385326523433866e-01 2.47802e-13 1.03600e-12 3 -1.948802087102075e-01 -1.948802087101174e-01 9.01501e-14 8.00554e-13 ----------------------------------------------------------------------------------------------------- 28 Sr 1 -3.374129205572313e-01 -3.374129205577042e-01 4.72899e-13 1.54132e-12 2 6.111273248307778e-01 6.111273248301481e-01 6.29718e-13 1.53888e-12 3 3.972958970903928e-01 3.972958970905038e-01 1.11022e-13 1.21277e-11 * ----------------------------------------------------------------------------------------------------- 29 Sr 1 -4.921420642963363e-01 -4.921420642966666e-01 3.30291e-13 3.12744e-12 2 4.961884412533005e-01 4.961884412531326e-01 1.67921e-13 8.53179e-12 3 1.764522516487775e+00 1.764522516487012e+00 7.63833e-13 7.57239e-12 ----------------------------------------------------------------------------------------------------- 30 Sr 1 1.638173936395327e-01 1.638173936396571e-01 1.24428e-13 2.02191e-12 2 2.358435595161125e-01 2.358435595159692e-01 1.43247e-13 1.64804e-12 3 -2.198420601267906e-01 -2.198420601267402e-01 5.03486e-14 1.87203e-12 ----------------------------------------------------------------------------------------------------- 31 Sr 1 4.861321398588082e-01 4.861321398588749e-01 6.66689e-14 5.38181e-13 2 -5.145577433736996e-01 -5.145577433737015e-01 1.88738e-15 2.18281e-12 3 1.498764958528892e-01 1.498764958526475e-01 2.41668e-13 6.48176e-13 ----------------------------------------------------------------------------------------------------- 32 Sr 1 -3.585842579135703e-01 -3.585842579137439e-01 1.73639e-13 2.74841e-12 2 5.231304484644018e-01 5.231304484640408e-01 3.61045e-13 1.29674e-12 3 -8.067125538447113e-02 -8.067125538429561e-02 1.75526e-13 2.38450e-12 ----------------------------------------------------------------------------------------------------- * 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 = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 1.17371e-11 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 = Ta | a0 = 4.675896644592285 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -2.775547343194616e+01 -2.775547343193836e+01 7.79821e-12 1.68463e-10 2 -2.660721554343673e+01 -2.660721554341588e+01 2.08509e-11 2.12186e-10 3 -1.115347445084103e+00 -1.115347445087436e+00 3.33289e-12 5.56422e-12 ----------------------------------------------------------------------------------------------------- 2 Ta 1 3.441107228536887e+01 3.441107228539654e+01 2.76685e-11 1.25141e-10 2 5.492109079356585e+01 5.492109079360220e+01 3.63514e-11 1.33291e-10 3 -2.857397232388735e+01 -2.857397232399291e+01 1.05555e-10 2.24183e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 3.431075271451459e+01 3.431075271452058e+01 5.99698e-12 1.24530e-10 2 -3.626159854443429e+01 -3.626159854442132e+01 1.29745e-11 3.20263e-10 3 8.560508063839677e+00 8.560508063849072e+00 9.39515e-12 1.51488e-11 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -2.531452684583688e+01 -2.531452684585111e+01 1.42322e-11 1.13381e-10 2 1.377311691084736e+00 1.377311691084104e+00 6.32161e-13 2.18454e-11 3 -2.443703139629436e+01 -2.443703139631047e+01 1.61116e-11 1.05150e-10 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -4.094071924545470e+00 -4.094071924554937e+00 9.46709e-12 2.99787e-11 2 -1.010068039680669e+01 -1.010068039681573e+01 9.04166e-12 4.88711e-11 3 -5.844687274327057e+00 -5.844687274324765e+00 2.29150e-12 4.60396e-11 ----------------------------------------------------------------------------------------------------- 6 Ta 1 2.319001935527405e+01 2.319001935526563e+01 8.42348e-12 1.47164e-10 2 -2.127942357213399e+01 -2.127942357211215e+01 2.18385e-11 1.09416e-10 3 4.904749606897020e-01 4.904749606840004e-01 5.70155e-12 1.29784e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 2.493719324461322e+01 2.493719324459468e+01 1.85381e-11 3.86500e-11 2 -1.018492928706399e+01 -1.018492928705887e+01 5.11413e-12 2.72991e-11 3 -8.824972619605088e+00 -8.824972619593007e+00 1.20810e-11 6.74287e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -4.353325960330314e+01 -4.353325960331421e+01 1.10632e-11 1.20627e-09 * 2 5.345233636491709e+01 5.345233636492279e+01 5.69145e-12 2.74525e-10 3 -6.759344129114525e+01 -6.759344129122344e+01 7.81881e-11 1.94746e-10 ----------------------------------------------------------------------------------------------------- 9 Ta 1 -1.064826329865479e+01 -1.064826329865901e+01 4.21352e-12 1.47278e-11 2 -2.340218100122133e+01 -2.340218100122732e+01 5.98988e-12 5.30918e-11 3 -1.572303360920671e+01 -1.572303360919321e+01 1.35056e-11 5.50351e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.899934519473620e+00 8.899934519480382e+00 6.76259e-12 3.98845e-11 2 2.393340949423631e+01 2.393340949422972e+01 6.58318e-12 3.99183e-11 3 -2.677553549402711e+01 -2.677553549400655e+01 2.05560e-11 1.77991e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -2.064700566293136e+01 -2.064700566291879e+01 1.25624e-11 2.59138e-10 2 -3.313327950303076e+01 -3.313327950303262e+01 1.85452e-12 1.33319e-10 3 3.557739150045742e+01 3.557739150043597e+01 2.14584e-11 1.36851e-11 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.918569415740718e+01 -1.918569415740460e+01 2.57927e-12 2.87272e-11 2 8.010261739690501e+00 8.010261739693908e+00 3.40705e-12 8.99245e-11 3 1.113252395558206e+01 1.113252395558023e+01 1.82787e-12 4.52420e-11 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -1.596668849442430e+01 -1.596668849440357e+01 2.07301e-11 6.44924e-11 2 1.155212959815222e+01 1.155212959814951e+01 2.71427e-12 2.69260e-11 3 -1.007536044139284e+01 -1.007536044138679e+01 6.04850e-12 1.12344e-10 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.567635859756100e+00 -2.567635859757185e+00 1.08447e-12 1.03472e-10 2 7.710417280635834e+00 7.710417280649756e+00 1.39213e-11 7.19957e-12 3 -6.402771116304881e+00 -6.402771116306668e+00 1.78701e-12 3.45422e-10 ----------------------------------------------------------------------------------------------------- 15 Ta 1 9.449236595689559e+00 9.449236595660899e+00 2.86597e-11 1.26118e-10 2 -8.038235494481494e+00 -8.038235494468267e+00 1.32268e-11 3.16849e-11 3 9.256384905871851e+00 9.256384905873595e+00 1.74438e-12 1.52095e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.878311497763219e+01 1.878311497763556e+01 3.37153e-12 5.90070e-11 2 2.514666074497016e+01 2.514666074498310e+01 1.29354e-11 5.91491e-11 3 -1.273919541549498e+01 -1.273919541547180e+01 2.31850e-11 1.46114e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 -1.760079258729525e+01 -1.760079258730713e+01 1.18838e-11 5.04166e-11 2 -1.111588102232154e+00 -1.111588102231569e+00 5.85310e-13 1.84170e-11 3 1.795731443964551e+01 1.795731443962067e+01 2.48406e-11 4.62137e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 2.876363142079587e+01 2.876363142077865e+01 1.72200e-11 7.83018e-12 2 -2.325081409859169e+01 -2.325081409857781e+01 1.38876e-11 1.74126e-10 3 -3.733372733558927e+01 -3.733372733557306e+01 1.62075e-11 1.60036e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 4.521212271926216e+00 4.521212271959373e+00 3.31575e-11 6.37552e-11 2 -2.207004141564127e+01 -2.207004141566224e+01 2.09752e-11 1.02734e-10 3 1.028817337750255e+01 1.028817337750603e+01 3.47811e-12 8.38618e-11 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -6.649297208056554e+01 -6.649297208053606e+01 2.94733e-11 1.58323e-10 2 -3.725283346169270e+01 -3.725283346170933e+01 1.66338e-11 1.27891e-10 3 2.865527059927875e+01 2.865527059927862e+01 1.35003e-13 5.36318e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -2.643109608924304e+01 -2.643109608923860e+01 4.43379e-12 5.47686e-11 2 -6.568252392575435e+01 -6.568252392572849e+01 2.58638e-11 5.96103e-10 * 3 4.200290053670383e+00 4.200290053657850e+00 1.25331e-11 6.86846e-11 ----------------------------------------------------------------------------------------------------- 22 Ta 1 3.985575293406312e+01 3.985575293405016e+01 1.29603e-11 1.90418e-10 2 -6.342737292670261e+00 -6.342737292681917e+00 1.16565e-11 9.78433e-10 * 3 3.118237907939275e+01 3.118237907944505e+01 5.22995e-11 1.55620e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 2.155883019631257e+01 2.155883019631669e+01 4.12470e-12 1.36300e-10 2 -6.756287850911263e+00 -6.756287850908845e+00 2.41762e-12 7.54250e-11 3 9.879651144217462e+00 9.879651144218105e+00 6.43041e-13 1.62572e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -1.139551606467524e+01 -1.139551606467577e+01 5.32907e-13 3.92184e-11 2 1.772271162756412e+01 1.772271162757933e+01 1.52127e-11 1.13474e-10 3 4.682392497033896e+01 4.682392497034981e+01 1.08429e-11 3.55271e-11 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -1.377011585005171e+01 -1.377011585009681e+01 4.51070e-11 7.14575e-11 2 4.883569036145411e+01 4.883569036134143e+01 1.12685e-10 4.95298e-10 * 3 6.853739516825769e+00 6.853739516818871e+00 6.89759e-12 4.76650e-11 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.181282820372910e+01 -1.181282820373388e+01 4.78195e-12 6.13465e-11 2 -7.857771911191561e+00 -7.857771911180455e+00 1.11058e-11 3.86891e-11 3 1.850221307269360e+01 1.850221307268808e+01 5.52092e-12 1.12689e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 4.340248045489824e+01 4.340248045489258e+01 5.66303e-12 3.65574e-11 2 4.020485612735440e+01 4.020485612734305e+01 1.13474e-11 1.82681e-10 3 7.252643091656736e+00 7.252643091653237e+00 3.49942e-12 8.43032e-11 ----------------------------------------------------------------------------------------------------- 28 Ta 1 -5.846084705405596e-01 -5.846084705307717e-01 9.78795e-12 1.92257e-10 2 1.822377584030300e+00 1.822377584030578e+00 2.78444e-13 1.78905e-10 3 -4.850090232333551e+00 -4.850090232342082e+00 8.53095e-12 2.67422e-11 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -8.242105491043743e-01 -8.242105491194265e-01 1.50522e-11 1.05841e-10 2 3.398222310061943e+01 3.398222310061302e+01 6.40910e-12 5.71063e-11 3 -2.289455026581459e+01 -2.289455026580921e+01 5.37526e-12 1.16994e-10 ----------------------------------------------------------------------------------------------------- 30 Ta 1 2.669684492444517e+01 2.669684492445631e+01 1.11413e-11 7.97478e-11 2 -1.379650246568089e+00 -1.379650246568688e+00 5.98632e-13 1.63380e-11 3 -6.601199274317327e+00 -6.601199274341256e+00 2.39284e-11 7.72653e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 1.017088970619363e+01 1.017088970619582e+01 2.19913e-12 4.47695e-11 2 1.188698024926818e+01 1.188698024927947e+01 1.12905e-11 5.34861e-11 3 5.906867304633732e+00 5.906867304631604e+00 2.12808e-12 2.08544e-11 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.032620642719073e+01 -1.032620642719817e+01 7.43761e-12 2.00373e-11 2 1.533348903193650e-01 1.533348903483947e-01 2.90297e-11 1.56070e-10 3 2.726516549852760e+01 2.726516549852634e+01 1.26832e-12 8.48175e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 1.89322e-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 = Tb | a0 = 5.336020469665527 | (Configuration in file "config-Tb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tb 1 -1.267392690745801e+01 -1.267392690745944e+01 1.43530e-12 7.92344e-11 2 -9.461951788246886e+00 -9.461951788246868e+00 1.77636e-14 6.43858e-11 3 -2.167744971812574e+01 -2.167744971813288e+01 7.14095e-12 1.29283e-11 ----------------------------------------------------------------------------------------------------- 2 Tb 1 -1.329614754324525e+00 -1.329614754324137e+00 3.87468e-13 2.15534e-11 2 7.451947538985928e+00 7.451947538994363e+00 8.43592e-12 7.76534e-12 3 -3.753128847960859e+00 -3.753128847961524e+00 6.64802e-13 3.62421e-12 ----------------------------------------------------------------------------------------------------- 3 Tb 1 1.230288563201462e+01 1.230288563201741e+01 2.78533e-12 2.18900e-11 2 -4.896713967383143e+00 -4.896713967383074e+00 6.83897e-14 1.03171e-11 3 1.757445523127198e+01 1.757445523125734e+01 1.46372e-11 3.62128e-11 ----------------------------------------------------------------------------------------------------- 4 Tb 1 -9.341346196113737e-01 -9.341346196085881e-01 2.78555e-12 8.71889e-11 2 1.439043364426273e+01 1.439043364425909e+01 3.63798e-12 9.19709e-11 3 1.075670077322582e+01 1.075670077323527e+01 9.44844e-12 3.18767e-11 ----------------------------------------------------------------------------------------------------- 5 Tb 1 7.947150342075664e-01 7.947150342053619e-01 2.20446e-12 4.48064e-12 2 -6.020647922988249e+00 -6.020647922993184e+00 4.93561e-12 1.07025e-11 3 -7.550976395331459e+00 -7.550976395331944e+00 4.85834e-13 1.26148e-11 ----------------------------------------------------------------------------------------------------- 6 Tb 1 -6.565833496907373e-01 -6.565833496899168e-01 8.20455e-13 9.56557e-12 2 3.336143709750908e+00 3.336143709751553e+00 6.45262e-13 6.31761e-12 3 6.577433131095885e-02 6.577433131005386e-02 9.04984e-13 1.25913e-11 ----------------------------------------------------------------------------------------------------- 7 Tb 1 6.443666173680489e+00 6.443666173684846e+00 4.35652e-12 5.19051e-10 * 2 -3.578097805018234e+00 -3.578097805016887e+00 1.34737e-12 1.23603e-11 3 3.914495891317508e+00 3.914495891317733e+00 2.25153e-13 4.46132e-12 ----------------------------------------------------------------------------------------------------- 8 Tb 1 -1.596806344667353e+01 -1.596806344667026e+01 3.27383e-12 5.32197e-12 2 1.278722069086814e+01 1.278722069089770e+01 2.95515e-11 5.36478e-11 3 -1.645138449503710e+01 -1.645138449503374e+01 3.36797e-12 2.65743e-11 ----------------------------------------------------------------------------------------------------- 9 Tb 1 -6.711287166151382e+00 -6.711287166153260e+00 1.87761e-12 1.75628e-11 2 -1.290267693436167e+01 -1.290267693435811e+01 3.55804e-12 1.18519e-11 3 -6.917462988625863e+00 -6.917462988625688e+00 1.74083e-13 4.47233e-11 ----------------------------------------------------------------------------------------------------- 10 Tb 1 5.300322758669448e+00 5.300322758671978e+00 2.53042e-12 1.13527e-11 2 1.378226764518879e+01 1.378226764518197e+01 6.82121e-12 5.17559e-11 3 -7.341617063766931e+00 -7.341617063766019e+00 9.11271e-13 1.16298e-11 ----------------------------------------------------------------------------------------------------- 11 Tb 1 -4.932390501180573e+00 -4.932390501185084e+00 4.51106e-12 5.86340e-11 2 -1.333111323143114e+01 -1.333111323143433e+01 3.18501e-12 9.18909e-11 3 1.034793885300945e+01 1.034793885300527e+01 4.17977e-12 3.30491e-11 ----------------------------------------------------------------------------------------------------- 12 Tb 1 7.800192930392921e-01 7.800192930398607e-01 5.68656e-13 1.32807e-11 2 5.841934646547996e+00 5.841934646545597e+00 2.39897e-12 2.06155e-11 3 6.879961148906185e+00 6.879961148903933e+00 2.25153e-12 5.95675e-11 ----------------------------------------------------------------------------------------------------- 13 Tb 1 -5.499063928599113e+00 -5.499063928600910e+00 1.79678e-12 2.66510e-10 * 2 -7.618493352465152e+00 -7.618493352463476e+00 1.67599e-12 2.58424e-11 3 -2.644945602402288e+00 -2.644945602404070e+00 1.78169e-12 6.49125e-12 ----------------------------------------------------------------------------------------------------- 14 Tb 1 5.526432489256036e+00 5.526432489255090e+00 9.45910e-13 2.52482e-11 2 1.067214811182057e+01 1.067214811181389e+01 6.68088e-12 2.02327e-11 3 -5.657020678343267e+00 -5.657020678341159e+00 2.10854e-12 2.93268e-11 ----------------------------------------------------------------------------------------------------- 15 Tb 1 1.458321471098213e+01 1.458321471097277e+01 9.35252e-12 1.51434e-11 2 -9.763647547570834e+00 -9.763647547572903e+00 2.06946e-12 6.15845e-11 3 -3.771979778658133e+00 -3.771979778655896e+00 2.23688e-12 2.30997e-11 ----------------------------------------------------------------------------------------------------- 16 Tb 1 -2.582386369242415e-01 -2.582386369258899e-01 1.64840e-12 6.04305e-11 2 2.566279423430992e+01 2.566279423430335e+01 6.57607e-12 3.81808e-09 * 3 -1.676689036201419e+01 -1.676689036201208e+01 2.10676e-12 1.54081e-11 ----------------------------------------------------------------------------------------------------- 17 Tb 1 -1.754146599137807e+00 -1.754146599138211e+00 4.03899e-13 1.50535e-11 2 -4.433529169450591e+00 -4.433529169446263e+00 4.32721e-12 2.31184e-11 3 -1.500832002573890e+00 -1.500832002576183e+00 2.29261e-12 2.01150e-12 ----------------------------------------------------------------------------------------------------- 18 Tb 1 4.592961336394230e+00 4.592961336390766e+00 3.46390e-12 5.14300e-11 2 1.658307286124324e+00 1.658307286124727e+00 4.02789e-13 5.91083e-12 3 -1.163003938462841e+01 -1.163003938462252e+01 5.89395e-12 6.18030e-11 ----------------------------------------------------------------------------------------------------- 19 Tb 1 -1.451010126663899e+01 -1.451010126662617e+01 1.28111e-11 1.21858e-11 2 -1.351144893356110e+01 -1.351144893356897e+01 7.87281e-12 5.09672e-11 3 7.133523684325398e+00 7.133523684318923e+00 6.47482e-12 2.03038e-11 ----------------------------------------------------------------------------------------------------- 20 Tb 1 -5.438397260951784e+00 -5.438397260953054e+00 1.27010e-12 2.09068e-11 2 -3.712787108643378e-02 -3.712787108959644e-02 3.16266e-12 3.37331e-11 3 5.838642691953991e+00 5.838642691955525e+00 1.53388e-12 1.67342e-11 ----------------------------------------------------------------------------------------------------- 21 Tb 1 -6.784879440869198e-01 -6.784879440844238e-01 2.49600e-12 2.90912e-11 2 -1.063748548624192e+01 -1.063748548624435e+01 2.42295e-12 8.08971e-11 3 -6.210154155619489e+00 -6.210154155616285e+00 3.20366e-12 1.28209e-11 ----------------------------------------------------------------------------------------------------- 22 Tb 1 1.612414725772828e+01 1.612414725772723e+01 1.05516e-12 4.45937e-11 2 -1.087681538575780e+00 -1.087681538576687e+00 9.07718e-13 2.86460e-12 3 1.529398011483952e+01 1.529398011484314e+01 3.61844e-12 3.18785e-11 ----------------------------------------------------------------------------------------------------- 23 Tb 1 3.614120431754285e+00 3.614120431758001e+00 3.71658e-12 1.94982e-11 2 6.417982706692894e-01 6.417982706698235e-01 5.34128e-13 1.17250e-11 3 3.473336900479111e+00 3.473336900477543e+00 1.56763e-12 1.72218e-12 ----------------------------------------------------------------------------------------------------- 24 Tb 1 1.271507748172454e+01 1.271507748173443e+01 9.89253e-12 2.25775e-11 2 1.264569286840745e+01 1.264569286840694e+01 5.09814e-13 1.83498e-11 3 3.246235813423245e+00 3.246235813421031e+00 2.21378e-12 1.46367e-11 ----------------------------------------------------------------------------------------------------- 25 Tb 1 -3.622820996992078e+00 -3.622820996981382e+00 1.06959e-11 2.00924e-11 2 -7.342850036742090e+00 -7.342850036739688e+00 2.40163e-12 4.42526e-11 3 -8.978119160453723e+00 -8.978119160456520e+00 2.79776e-12 1.43103e-11 ----------------------------------------------------------------------------------------------------- 26 Tb 1 -2.057251732793187e+00 -2.057251732794910e+00 1.72307e-12 2.14584e-11 2 6.300290247675750e+00 6.300290247683000e+00 7.25020e-12 1.12266e-11 3 -8.223829990641557e+00 -8.223829990642329e+00 7.72715e-13 2.88463e-11 ----------------------------------------------------------------------------------------------------- 27 Tb 1 7.033171847489092e+00 7.033171847491988e+00 2.89635e-12 2.10645e-10 * 2 5.380618170905931e-01 5.380618170905151e-01 7.79377e-14 4.12829e-11 3 7.391692759397464e+00 7.391692759417829e+00 2.03650e-11 2.84475e-11 ----------------------------------------------------------------------------------------------------- 28 Tb 1 -5.423463721153760e+00 -5.423463721163904e+00 1.01439e-11 2.01403e-11 2 7.683211114465378e+00 7.683211114462791e+00 2.58638e-12 9.84448e-11 3 8.064825451882113e+00 8.064825451876480e+00 5.63283e-12 4.88143e-12 ----------------------------------------------------------------------------------------------------- 29 Tb 1 -1.404669297908868e+01 -1.404669297908062e+01 8.05755e-12 1.17168e-11 2 -2.312502559722066e+01 -2.312502559720479e+01 1.58664e-11 8.08953e-12 3 2.062471627745971e+01 2.062471627746064e+01 9.30811e-13 7.84048e-11 ----------------------------------------------------------------------------------------------------- 30 Tb 1 5.039883818900840e+00 5.039883818903838e+00 2.99760e-12 2.81331e-11 2 5.785124676165946e+00 5.785124676163685e+00 2.26130e-12 8.69225e-11 3 -4.641862387280718e+00 -4.641862387281718e+00 1.00009e-12 1.40869e-10 ----------------------------------------------------------------------------------------------------- 31 Tb 1 8.332634879743852e+00 8.332634879749504e+00 5.65237e-12 5.05729e-12 2 -1.119906348197515e+01 -1.119906348197198e+01 3.17435e-12 6.57927e-11 3 5.183138252576605e+00 5.183138252579422e+00 2.81641e-12 2.16529e-11 ----------------------------------------------------------------------------------------------------- 32 Tb 1 -6.688587334128012e+00 -6.688587334134396e+00 6.38334e-12 7.43672e-12 2 9.770178161985308e+00 9.770178162005852e+00 2.05436e-11 2.02096e-11 3 7.928274836084561e+00 7.928274836085202e+00 6.41265e-13 2.52713e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 8.51828e-11 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 = Tc | a0 = 4.043266296386719 | (Configuration in file "config-Tc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tc 1 -7.385918805104323e+01 -7.385918805100566e+01 3.75735e-11 5.29212e-11 2 -1.690036675461659e+01 -1.690036675462793e+01 1.13403e-11 1.00041e-10 3 -6.452745285619666e+01 -6.452745285624785e+01 5.11875e-11 1.07107e-10 ----------------------------------------------------------------------------------------------------- 2 Tc 1 1.133521718464278e+00 1.133521718467818e+00 3.53984e-12 3.15230e-11 2 1.112083943180714e+02 1.112083943180084e+02 6.30109e-11 1.94120e-11 3 -4.401177455605320e+01 -4.401177455603631e+01 1.68896e-11 7.94742e-11 ----------------------------------------------------------------------------------------------------- 3 Tc 1 4.729927105722211e+01 4.729927105722032e+01 1.79057e-12 1.00023e-10 2 -6.370335974017377e+01 -6.370335974018733e+01 1.35572e-11 5.53584e-11 3 1.265816291422522e+02 1.265816291422157e+02 3.65361e-11 2.29264e-10 ----------------------------------------------------------------------------------------------------- 4 Tc 1 -2.898869462820441e+00 -2.898869462816934e+00 3.50697e-12 5.61586e-11 2 -4.113150079871989e+00 -4.113150079874587e+00 2.59792e-12 1.36051e-11 3 -1.005985107363702e+01 -1.005985107363778e+01 7.60281e-13 1.75326e-11 ----------------------------------------------------------------------------------------------------- 5 Tc 1 1.927326859259927e+01 1.927326859260812e+01 8.84981e-12 1.53573e-10 2 -3.616648194949793e+01 -3.616648194950328e+01 5.35039e-12 1.99726e-10 3 -1.367434235839743e+01 -1.367434235839420e+01 3.23297e-12 1.16600e-11 ----------------------------------------------------------------------------------------------------- 6 Tc 1 2.855076594071390e+01 2.855076594070292e+01 1.09743e-11 1.08457e-10 2 2.214209265353414e+02 2.214209265353522e+02 1.08002e-11 1.17609e-10 3 -2.075889239219295e+02 -2.075889239219507e+02 2.11742e-11 5.10454e-10 ----------------------------------------------------------------------------------------------------- 7 Tc 1 3.373870885920510e+01 3.373870885920675e+01 1.65556e-12 1.13261e-10 2 -2.623932657467511e+02 -2.623932657466795e+02 7.15659e-11 4.30191e-10 3 1.925251508039446e+02 1.925251508039912e+02 4.65548e-11 1.40176e-10 ----------------------------------------------------------------------------------------------------- 8 Tc 1 -1.633359959367336e+02 -1.633359959366374e+02 9.62075e-11 9.72591e-11 2 4.286726500859791e+01 4.286726500859005e+01 7.86571e-12 4.18865e-11 3 -6.974294135760867e+01 -6.974294135754637e+01 6.23004e-11 6.24851e-11 ----------------------------------------------------------------------------------------------------- 9 Tc 1 -7.346770361041173e+01 -7.346770361038760e+01 2.41300e-11 1.05331e-10 2 -1.469608934421260e+02 -1.469608934421438e+02 1.78204e-11 2.98883e-10 3 -2.360813954095043e+02 -2.360813954094726e+02 3.16334e-11 6.28830e-10 * ----------------------------------------------------------------------------------------------------- 10 Tc 1 -3.078521102872755e+01 -3.078521102874674e+01 1.91953e-11 2.03606e-11 2 6.864466118802416e+01 6.864466118795369e+01 7.04716e-11 4.46065e-10 3 -2.716995140220975e+01 -2.716995140221437e+01 4.61498e-12 1.98810e-10 ----------------------------------------------------------------------------------------------------- 11 Tc 1 6.835290600690928e+01 6.835290600689130e+01 1.79767e-11 8.01776e-11 2 -5.840597174619877e+01 -5.840597174624533e+01 4.65619e-11 1.44112e-10 3 1.345688701026680e+02 1.345688701026234e+02 4.46505e-11 1.67518e-10 ----------------------------------------------------------------------------------------------------- 12 Tc 1 -4.869220607265423e+01 -4.869220607265628e+01 2.04636e-12 5.83356e-11 2 1.651751707659819e+02 1.651751707660082e+02 2.62332e-11 5.98789e-10 * 3 1.327197503178031e+02 1.327197503178127e+02 9.63496e-12 5.80769e-10 * ----------------------------------------------------------------------------------------------------- 13 Tc 1 5.055901846999445e+01 5.055901847001846e+01 2.40092e-11 1.09004e-10 2 -6.214999072596654e+01 -6.214999072594737e+01 1.91704e-11 1.62785e-11 3 -6.470619362132722e+01 -6.470619362127383e+01 5.33902e-11 7.43512e-11 ----------------------------------------------------------------------------------------------------- 14 Tc 1 2.635065581890419e+00 2.635065581890228e+00 1.90514e-13 3.07927e-11 2 1.089626882563264e+01 1.089626882562966e+01 2.98073e-12 4.32028e-11 3 -1.510496515050914e+01 -1.510496515050450e+01 4.63629e-12 1.08908e-11 ----------------------------------------------------------------------------------------------------- 15 Tc 1 6.013799706991706e+01 6.013799706992725e+01 1.01892e-11 6.77957e-10 * 2 -1.526718406410759e+01 -1.526718406413138e+01 2.37979e-11 8.64411e-11 3 3.341139432510460e+01 3.341139432510040e+01 4.19220e-12 2.87486e-11 ----------------------------------------------------------------------------------------------------- 16 Tc 1 4.750053031865750e+01 4.750053031867942e+01 2.19202e-11 7.59499e-11 2 1.139059320993624e+02 1.139059320993670e+02 4.61853e-12 3.05093e-10 3 -9.346925139645525e+01 -9.346925139645637e+01 1.12266e-12 3.60103e-10 ----------------------------------------------------------------------------------------------------- 17 Tc 1 -4.150603679650160e+01 -4.150603679651937e+01 1.77707e-11 1.52170e-10 2 -1.898023534877712e+01 -1.898023534877400e+01 3.11573e-12 5.40794e-11 3 -5.586289387808350e+01 -5.586289387808760e+01 4.09983e-12 2.18066e-11 ----------------------------------------------------------------------------------------------------- 18 Tc 1 -1.649303950852538e+01 -1.649303950852649e+01 1.11200e-12 8.24336e-11 2 4.615033192070948e+00 4.615033192075229e+00 4.28102e-12 1.21636e-11 3 -7.035497097482563e+01 -7.035497097464663e+01 1.79000e-10 1.01805e-09 * ----------------------------------------------------------------------------------------------------- 19 Tc 1 3.492353287607467e+01 3.492353287605684e+01 1.78346e-11 1.22583e-10 2 -3.897410332634355e+01 -3.897410332637639e+01 3.28342e-11 9.74367e-11 3 5.106909603752550e+01 5.106909603749097e+01 3.45253e-11 1.42911e-10 ----------------------------------------------------------------------------------------------------- 20 Tc 1 -1.003899869225499e+01 -1.003899869226005e+01 5.06084e-12 1.86215e-11 2 2.989016254140828e+01 2.989016254144437e+01 3.60849e-11 2.66656e-10 3 3.608992442544659e+01 3.608992442541034e+01 3.62519e-11 8.46612e-11 ----------------------------------------------------------------------------------------------------- 21 Tc 1 4.740720283391513e-01 4.740720283497649e-01 1.06136e-11 6.46794e-11 2 -9.294678070576875e+00 -9.294678070572113e+00 4.76241e-12 2.68177e-11 3 2.874640954063856e+00 2.874640954058595e+00 5.26157e-12 2.66986e-11 ----------------------------------------------------------------------------------------------------- 22 Tc 1 9.567790560321528e+01 9.567790560323145e+01 1.61720e-11 1.45434e-10 2 1.085972732520306e+01 1.085972732519919e+01 3.87601e-12 3.46674e-11 3 1.007198053233090e+02 1.007198053232716e+02 3.73888e-11 4.42881e-10 ----------------------------------------------------------------------------------------------------- 23 Tc 1 -3.496174314578368e+00 -3.496174314585175e+00 6.80700e-12 1.67919e-11 2 4.058717784407082e+00 4.058717784406624e+00 4.58300e-13 8.65246e-11 3 -4.606454179435190e+00 -4.606454179441243e+00 6.05294e-12 6.03979e-11 ----------------------------------------------------------------------------------------------------- 24 Tc 1 -1.439574548701787e+01 -1.439574548699636e+01 2.15081e-11 7.38076e-11 2 -3.371072679433128e+01 -3.371072679432825e+01 3.02691e-12 1.40993e-10 3 1.536173372567182e+01 1.536173372566994e+01 1.87583e-12 1.61258e-11 ----------------------------------------------------------------------------------------------------- 25 Tc 1 -3.060048063296975e+01 -3.060048063297414e+01 4.38760e-12 1.69241e-10 2 6.121450159387891e-01 6.121450159379317e-01 8.57425e-13 6.73428e-12 3 -1.870966452420166e+00 -1.870966452416137e+00 4.02833e-12 2.61478e-11 ----------------------------------------------------------------------------------------------------- 26 Tc 1 -6.398132493566187e+01 -6.398132493567410e+01 1.22284e-11 5.78595e-11 2 5.218346354752933e+01 5.218346354751006e+01 1.92699e-11 2.09937e-10 3 3.491082197414005e+01 3.491082197411078e+01 2.92673e-11 3.77582e-11 ----------------------------------------------------------------------------------------------------- 27 Tc 1 3.991416711763203e+01 3.991416711761359e+01 1.84386e-11 9.36566e-11 2 -8.490567159565661e+00 -8.490567159568402e+00 2.74092e-12 2.82737e-10 3 5.997956738346439e+01 5.997956738346439e+01 0.00000e+00 5.61045e-11 ----------------------------------------------------------------------------------------------------- 28 Tc 1 -1.590644624262732e+01 -1.590644624265297e+01 2.56559e-11 3.65521e-11 2 1.753891993831352e+01 1.753891993830651e+01 7.00595e-12 6.74270e-11 3 -6.746903716501292e-01 -6.746903716640942e-01 1.39649e-11 4.26588e-11 ----------------------------------------------------------------------------------------------------- 29 Tc 1 4.095343564173066e+01 4.095343564173722e+01 6.55120e-12 3.45324e-11 2 -9.882743494537236e+01 -9.882743494531231e+01 6.00551e-11 4.13380e-10 3 7.136367611346893e+01 7.136367611348453e+01 1.56035e-11 1.68683e-10 ----------------------------------------------------------------------------------------------------- 30 Tc 1 5.178673040489499e+01 5.178673040487070e+01 2.42935e-11 4.35890e-10 2 3.046693020606090e+00 3.046693020604519e+00 1.57119e-12 6.68532e-12 3 -6.964551430272975e+01 -6.964551430274145e+01 1.16955e-11 7.65112e-11 ----------------------------------------------------------------------------------------------------- 31 Tc 1 5.216249405423184e+01 5.216249405426482e+01 3.29763e-11 1.19329e-10 2 -1.569232001560052e+01 -1.569232001559175e+01 8.76810e-12 3.47846e-11 3 5.732212865702694e+00 5.732212865707698e+00 5.00400e-12 1.28589e-10 ----------------------------------------------------------------------------------------------------- 32 Tc 1 -8.561597056916418e+01 -8.561597056918522e+01 2.10463e-11 1.32971e-10 2 3.310724880338871e+01 3.310724880339100e+01 2.28795e-12 3.15652e-10 3 5.124425976840710e+01 5.124425976841638e+01 9.27969e-12 2.31708e-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 = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 2.23882e-11 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 = Te | a0 = 3.795722007751465 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 -5.921742357949854e+01 -5.921742357948501e+01 1.35287e-11 2.52264e-10 2 -1.225967273622046e+01 -1.225967273621868e+01 1.77280e-12 4.30340e-11 3 -5.544562686773851e+01 -5.544562686771574e+01 2.27729e-11 3.04290e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 3.163680428723896e+01 3.163680428726733e+01 2.83791e-11 5.58664e-11 2 4.322869277742948e+00 4.322869277742520e+00 4.27214e-13 1.23919e-11 3 -8.149241006404475e+00 -8.149241006412135e+00 7.65965e-12 3.68061e-11 ----------------------------------------------------------------------------------------------------- 3 Te 1 5.687540208422515e+01 5.687540208423538e+01 1.02247e-11 1.98057e-10 2 -3.664702293074463e+00 -3.664702293074898e+00 4.35207e-13 1.22653e-11 3 6.301132786434471e+01 6.301132786434137e+01 3.33955e-12 1.89871e-10 ----------------------------------------------------------------------------------------------------- 4 Te 1 -2.862059956873167e+00 -2.862059956878398e+00 5.23048e-12 1.31295e-11 2 -7.136276718836271e+01 -7.136276718838096e+01 1.82467e-11 1.33595e-09 * 3 -4.175290664425602e+01 -4.175290664423709e+01 1.89218e-11 2.63931e-10 ----------------------------------------------------------------------------------------------------- 5 Te 1 -4.373539114888306e-01 -4.373539114889976e-01 1.66978e-13 1.13815e-11 2 -3.798933196348405e+00 -3.798933196348879e+00 4.74287e-13 6.16307e-12 3 4.460830431610355e+00 4.460830431609959e+00 3.96128e-13 1.93534e-12 ----------------------------------------------------------------------------------------------------- 6 Te 1 4.621020832526889e+01 4.621020832526624e+01 2.65032e-12 6.38423e-11 2 -6.429824682241053e+01 -6.429824682241367e+01 3.14060e-12 1.52767e-11 3 -1.074269005232253e+02 -1.074269005231991e+02 2.61480e-11 5.47544e-11 ----------------------------------------------------------------------------------------------------- 7 Te 1 -4.090330021659867e+00 -4.090330021658711e+00 1.15641e-12 3.94111e-11 2 4.716754232625491e+00 4.716754232626293e+00 8.02025e-13 2.40377e-11 3 2.608435912183827e-01 2.608435912177060e-01 6.76681e-13 1.24164e-11 ----------------------------------------------------------------------------------------------------- 8 Te 1 -5.917648396478265e+01 -5.917648396478915e+01 6.49436e-12 1.08649e-10 2 -1.110437004411129e+01 -1.110437004411226e+01 9.64562e-13 2.13038e-11 3 6.087179214033738e+01 6.087179214033910e+01 1.72662e-12 2.54730e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 -6.040203659767077e+01 -6.040203659766402e+01 6.75016e-12 9.88365e-11 2 1.579808146121585e+01 1.579808146121037e+01 5.47473e-12 2.06679e-10 3 -4.601916311788727e+01 -4.601916311789607e+01 8.79652e-12 3.22117e-10 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.103206735698872e+00 -7.103206735696859e+00 2.01261e-12 8.14362e-11 2 6.846301342783489e+01 6.846301342776486e+01 7.00311e-11 2.96311e-10 3 -8.386456505591427e+01 -8.386456505594180e+01 2.75264e-11 1.67773e-10 ----------------------------------------------------------------------------------------------------- 11 Te 1 -2.796770649607769e+00 -2.796770649605564e+00 2.20490e-12 3.50004e-11 2 -1.062422803932062e+02 -1.062422803932331e+02 2.69580e-11 3.33898e-10 3 9.723458648554220e+01 9.723458648554137e+01 8.24230e-13 2.24418e-10 ----------------------------------------------------------------------------------------------------- 12 Te 1 -2.124332707718477e+01 -2.124332707717279e+01 1.19798e-11 4.02558e-11 2 1.885862936332349e+01 1.885862936333614e+01 1.26512e-11 1.72264e-10 3 2.616819234761891e+01 2.616819234760267e+01 1.62395e-11 4.02238e-11 ----------------------------------------------------------------------------------------------------- 13 Te 1 -6.127217749215335e+01 -6.127217749215743e+01 4.07852e-12 4.94374e-10 2 -8.558713950571490e+01 -8.558713950569802e+01 1.68825e-11 3.20085e-10 3 -3.506788047450849e+01 -3.506788047448010e+01 2.83933e-11 3.98614e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 7.024238191317325e+01 7.024238191309391e+01 7.93392e-11 1.34790e-10 2 7.188190375766322e+01 7.188190375770087e+01 3.76446e-11 1.49323e-09 * 3 5.510687710989520e+00 5.510687710996634e+00 7.11431e-12 6.80966e-12 ----------------------------------------------------------------------------------------------------- 15 Te 1 2.962870034351018e+01 2.962870034349990e+01 1.02780e-11 2.35982e-10 2 5.446680980938824e+01 5.446680980940791e+01 1.96749e-11 7.52266e-10 3 5.847155615203896e+01 5.847155615206834e+01 2.93738e-11 7.04397e-10 ----------------------------------------------------------------------------------------------------- 16 Te 1 3.521957273660812e+01 3.521957273660376e+01 4.36273e-12 3.49871e-11 2 1.125701925411111e+02 1.125701925410851e+02 2.59917e-11 3.24874e-10 3 -3.317034624245285e+01 -3.317034624246361e+01 1.07576e-11 3.51434e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 -3.546571682521125e+02 -3.546571682518799e+02 2.32660e-10 8.58847e-10 2 -2.706385168992917e+02 -2.706385168994998e+02 2.08047e-10 1.60298e-10 3 -4.717385390121536e+02 -4.717385390120028e+02 1.50862e-10 8.98922e-10 ----------------------------------------------------------------------------------------------------- 18 Te 1 2.385206921950516e+02 2.385206921947589e+02 2.92715e-10 1.14161e-09 * 2 1.773477374429636e+02 1.773477374429060e+02 5.76676e-11 8.02061e-11 3 -5.509933691249306e+01 -5.509933691245749e+01 3.55698e-11 2.08971e-10 ----------------------------------------------------------------------------------------------------- 19 Te 1 2.510471392050873e+02 2.510471392050443e+02 4.29452e-11 8.31307e-10 2 -9.647572335562813e+01 -9.647572335560875e+01 1.93836e-11 4.48495e-10 3 3.205485001255496e+02 3.205485001254830e+02 6.65636e-11 5.81736e-10 ----------------------------------------------------------------------------------------------------- 20 Te 1 -1.074964464938258e+02 -1.074964464937830e+02 4.28457e-11 3.47654e-10 2 1.702080684892446e+02 1.702080684893651e+02 1.20480e-10 5.01274e-10 3 1.950509442339069e+02 1.950509442340111e+02 1.04194e-10 1.10140e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 -1.106347670943476e+01 -1.106347670942366e+01 1.10987e-11 4.38707e-11 2 8.192637303249098e+00 8.192637303248331e+00 7.67386e-13 5.70761e-11 3 -8.439848459502912e+00 -8.439848459504587e+00 1.67510e-12 1.70424e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 7.660712103366675e+00 7.660712103373544e+00 6.86828e-12 3.10533e-10 2 -4.554755978348163e+01 -4.554755978348248e+01 8.52651e-13 6.94911e-11 3 -5.540174781250326e+01 -5.540174781255419e+01 5.09317e-11 2.39254e-10 ----------------------------------------------------------------------------------------------------- 23 Te 1 5.853014884602668e+00 5.853014884601170e+00 1.49836e-12 1.59091e-11 2 -1.013300215301832e+00 -1.013300215299959e+00 1.87295e-12 3.55822e-11 3 6.670985494353755e+00 6.670985494350672e+00 3.08287e-12 1.23946e-10 ----------------------------------------------------------------------------------------------------- 24 Te 1 -3.221529173007097e+01 -3.221529173007941e+01 8.43414e-12 8.84626e-11 2 -1.704074704403506e+01 -1.704074704405533e+01 2.02718e-11 6.92779e-11 3 -7.661676810811425e-01 -7.661676810779317e-01 3.21088e-12 1.33080e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 -8.830131288392959e+00 -8.830131288391344e+00 1.61471e-12 4.79154e-11 2 7.457232404466228e+01 7.457232404466814e+01 5.85487e-12 5.51921e-10 3 4.543799957694239e+01 4.543799957695340e+01 1.10134e-11 6.06803e-11 ----------------------------------------------------------------------------------------------------- 26 Te 1 -2.790820769164405e+00 -2.790820769161444e+00 2.96163e-12 1.63394e-11 2 1.996966472759211e+01 1.996966472758125e+01 1.08571e-11 4.24230e-11 3 -3.032101628790408e+01 -3.032101628790208e+01 2.00018e-12 6.07557e-10 ----------------------------------------------------------------------------------------------------- 27 Te 1 2.133682998639903e+01 2.133682998639683e+01 2.19558e-12 6.36504e-11 2 -3.142268915652510e+01 -3.142268915649134e+01 3.37614e-11 8.05755e-11 3 2.843448775648943e+01 2.843448775645268e+01 3.67564e-11 2.13237e-10 ----------------------------------------------------------------------------------------------------- 28 Te 1 -1.786870538338001e+01 -1.786870538338452e+01 4.50484e-12 1.09889e-10 2 1.513791135457099e+01 1.513791135456156e+01 9.42713e-12 7.79288e-12 3 -5.167708019311579e-02 -5.167708019176617e-02 1.34962e-12 1.93117e-11 ----------------------------------------------------------------------------------------------------- 29 Te 1 -2.006748058092009e+02 -2.006748058093775e+02 1.76556e-10 8.12523e-09 * 2 -2.393608875677684e+02 -2.393608875675814e+02 1.86958e-10 2.73644e-10 3 5.145393780354956e+01 5.145393780355472e+01 5.15143e-12 5.59055e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 1.974418370333600e+02 1.974418370329796e+02 3.80396e-10 3.53253e-10 2 1.878793212752338e+02 1.878793212752770e+02 4.31726e-11 4.12993e-09 * 3 1.428757464194490e+01 1.428757464194040e+01 4.50484e-12 1.02109e-10 ----------------------------------------------------------------------------------------------------- 31 Te 1 2.293367673471176e+01 2.293367673469579e+01 1.59659e-11 5.17986e-12 2 5.395371680653827e+01 5.395371680653772e+01 5.54223e-13 1.10973e-10 3 4.038381870640367e+01 4.038381870634768e+01 5.59908e-11 1.16266e-10 ----------------------------------------------------------------------------------------------------- 32 Te 1 -4.089554104024842e-01 -4.089554104158951e-01 1.34109e-11 5.73074e-11 2 1.477900886520896e+00 1.477900886524424e+00 3.52784e-12 2.24438e-11 3 1.445689811537772e+01 1.445689811539493e+01 1.72022e-11 4.00302e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 3.27930e-11 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 = Th | a0 = 5.666074752807617 | (Configuration in file "config-Th.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Th 1 -8.682144932939423e+00 -8.682144932937723e+00 1.69997e-12 3.20100e-11 2 -1.575235850433405e+01 -1.575235850434967e+01 1.56266e-11 2.01918e-11 3 -1.208697710367318e+01 -1.208697710367083e+01 2.34479e-12 2.70960e-10 * ----------------------------------------------------------------------------------------------------- 2 Th 1 1.241830860480809e+01 1.241830860481075e+01 2.65388e-12 3.85896e-11 2 -9.242651338325809e+00 -9.242651338326677e+00 8.68638e-13 3.47365e-10 * 3 -1.629778039078672e+01 -1.629778039076967e+01 1.70424e-11 5.99698e-11 ----------------------------------------------------------------------------------------------------- 3 Th 1 2.277649094461604e+01 2.277649094462045e+01 4.40536e-12 2.91500e-11 2 -1.390153886161942e+01 -1.390153886161719e+01 2.22755e-12 6.48637e-11 3 -3.155543095097889e+01 -3.155543095096961e+01 9.27614e-12 4.35953e-11 ----------------------------------------------------------------------------------------------------- 4 Th 1 -7.731661433504010e+00 -7.731661433503089e+00 9.21041e-13 2.21041e-11 2 2.514661359540127e+01 2.514661359540805e+01 6.77858e-12 3.55051e-10 * 3 4.495986982504798e+00 4.495986982506224e+00 1.42641e-12 7.31442e-11 ----------------------------------------------------------------------------------------------------- 5 Th 1 -6.055301081151842e+00 -6.055301081153782e+00 1.94067e-12 2.05400e-11 2 8.612804207591707e-01 8.612804207583050e-01 8.65641e-13 1.09757e-11 3 -8.648685840672202e-01 -8.648685840611268e-01 6.09346e-12 2.55374e-11 ----------------------------------------------------------------------------------------------------- 6 Th 1 2.265282663634722e+01 2.265282663634317e+01 4.05720e-12 9.49107e-11 2 -2.206240753515129e+01 -2.206240753514377e+01 7.52465e-12 6.19167e-11 3 -2.932094162119330e-01 -2.932094162081931e-01 3.73984e-12 8.93341e-13 ----------------------------------------------------------------------------------------------------- 7 Th 1 4.758472263597231e+00 4.758472263595696e+00 1.53477e-12 2.93392e-11 2 -8.462265474114637e-01 -8.462265474121178e-01 6.54032e-13 4.96714e-12 3 -3.209977531801325e+00 -3.209977531797581e+00 3.74367e-12 3.88996e-11 ----------------------------------------------------------------------------------------------------- 8 Th 1 1.865343330070032e+01 1.865343330069161e+01 8.70770e-12 2.70077e-11 2 -1.531904598247532e+01 -1.531904598246996e+01 5.35927e-12 1.22897e-10 3 -9.646662284367176e+00 -9.646662284369251e+00 2.07478e-12 3.65556e-11 ----------------------------------------------------------------------------------------------------- 9 Th 1 -3.478278809671074e+01 -3.478278809669881e+01 1.19300e-11 2.11777e-10 2 -7.198786055932610e+00 -7.198786055930520e+00 2.08988e-12 2.42348e-11 3 -2.266357159239186e+01 -2.266357159239061e+01 1.25056e-12 7.00950e-11 ----------------------------------------------------------------------------------------------------- 10 Th 1 1.427243730875224e+01 1.427243730875839e+01 6.15863e-12 3.69536e-11 2 1.198614874348278e+01 1.198614874347895e+01 3.83338e-12 9.07363e-12 3 -1.355999195970270e+01 -1.355999195968990e+01 1.27987e-11 6.30749e-11 ----------------------------------------------------------------------------------------------------- 11 Th 1 1.847039019364885e+01 1.847039019364366e+01 5.18341e-12 1.21325e-11 2 1.031319456666869e+01 1.031319456666333e+01 5.35749e-12 5.21556e-11 3 3.895514359499185e+01 3.895514359497961e+01 1.22427e-11 2.14513e-11 ----------------------------------------------------------------------------------------------------- 12 Th 1 -8.942392328631154e+00 -8.942392328635638e+00 4.48352e-12 4.52332e-11 2 2.845592766789915e+00 2.845592766788008e+00 1.90736e-12 9.34230e-12 3 7.115090233344622e+00 7.115090233347225e+00 2.60236e-12 4.57261e-11 ----------------------------------------------------------------------------------------------------- 13 Th 1 -3.919705433959512e+01 -3.919705433957936e+01 1.57598e-11 9.69322e-11 2 1.660254208967004e+01 1.660254208967749e+01 7.45004e-12 2.08225e-11 3 -1.984144207652989e+01 -1.984144207653005e+01 1.63425e-13 7.16724e-11 ----------------------------------------------------------------------------------------------------- 14 Th 1 7.026434992785554e+00 7.026434992782765e+00 2.78888e-12 3.42464e-11 2 1.906526848352118e+01 1.906526848351572e+01 5.46052e-12 1.07910e-10 3 -1.851545139143529e+01 -1.851545139142244e+01 1.28502e-11 6.10445e-10 * ----------------------------------------------------------------------------------------------------- 15 Th 1 1.647013001231709e+01 1.647013001230921e+01 7.88702e-12 2.32063e-11 2 -2.219951597407978e+01 -2.219951597407457e+01 5.20473e-12 8.07141e-11 3 2.596911270829432e+01 2.596911270829246e+01 1.86162e-12 8.55387e-11 ----------------------------------------------------------------------------------------------------- 16 Th 1 -3.647864701535619e+00 -3.647864701532232e+00 3.38707e-12 1.03271e-10 2 5.640667582887846e+00 5.640667582891319e+00 3.47278e-12 7.08669e-11 3 6.988204491513587e+00 6.988204491512735e+00 8.51763e-13 5.65681e-12 ----------------------------------------------------------------------------------------------------- 17 Th 1 -2.327997963349104e+01 -2.327997963349124e+01 2.02505e-13 3.54703e-11 2 -1.146733781578103e+01 -1.146733781577834e+01 2.68763e-12 4.76490e-11 3 2.436343669565225e+01 2.436343669565637e+01 4.11760e-12 5.28004e-11 ----------------------------------------------------------------------------------------------------- 18 Th 1 -3.306636477325743e+01 -3.306636477326160e+01 4.17089e-12 5.23741e-11 2 2.831126650143712e+01 2.831126650144526e+01 8.14637e-12 1.57424e-10 3 1.200510197723710e+01 1.200510197723810e+01 1.00719e-12 5.65592e-11 ----------------------------------------------------------------------------------------------------- 19 Th 1 1.381536347697134e+01 1.381536347696890e+01 2.43183e-12 3.61808e-11 2 -1.491947715586439e+01 -1.491947715586165e+01 2.74625e-12 4.53682e-11 3 8.030437142736290e+00 8.030437142729825e+00 6.46416e-12 2.71996e-11 ----------------------------------------------------------------------------------------------------- 20 Th 1 -1.149172599061731e+01 -1.149172599061709e+01 2.16716e-13 4.44746e-11 2 1.135076441832823e+01 1.135076441832101e+01 7.22444e-12 2.01563e-11 3 -1.958245099745408e+00 -1.958245099748994e+00 3.58624e-12 7.23754e-12 ----------------------------------------------------------------------------------------------------- 21 Th 1 2.008027070849961e+01 2.008027070849095e+01 8.65441e-12 3.96980e-11 2 -1.746200980024637e+01 -1.746200980024702e+01 6.46594e-13 6.47482e-11 3 1.106885590638974e+01 1.106885590639384e+01 4.09983e-12 3.23102e-11 ----------------------------------------------------------------------------------------------------- 22 Th 1 -1.153007359822528e+00 -1.153007359822019e+00 5.08482e-13 5.09324e-11 2 1.125830334156984e+01 1.125830334156598e+01 3.86535e-12 1.36371e-11 3 -7.317394044907112e+00 -7.317394044917977e+00 1.08651e-11 9.40386e-11 ----------------------------------------------------------------------------------------------------- 23 Th 1 -2.099506298804147e+00 -2.099506298807146e+00 2.99982e-12 1.48952e-11 2 -5.272753226834607e+00 -5.272753226836311e+00 1.70441e-12 2.27427e-11 3 6.164242183465293e+00 6.164242183463571e+00 1.72218e-12 3.21538e-11 ----------------------------------------------------------------------------------------------------- 24 Th 1 6.822761646106806e+00 6.822761646098655e+00 8.15081e-12 4.76232e-11 2 -1.343284641864503e+01 -1.343284641864141e+01 3.62022e-12 9.03224e-11 3 1.122706445553760e+01 1.122706445555764e+01 2.00409e-11 4.14815e-11 ----------------------------------------------------------------------------------------------------- 25 Th 1 -2.234693226237940e+01 -2.234693226238185e+01 2.44782e-12 9.33586e-10 * 2 -1.874589304315492e+01 -1.874589304316257e+01 7.64899e-12 5.99520e-11 3 -1.896199558154095e+01 -1.896199558154254e+01 1.58806e-12 9.20686e-11 ----------------------------------------------------------------------------------------------------- 26 Th 1 9.956677846880437e+00 9.956677846878893e+00 1.54365e-12 1.07132e-11 2 1.294813487658376e+01 1.294813487658104e+01 2.71783e-12 1.23645e-10 3 1.383767020692102e+00 1.383767020689010e+00 3.09175e-12 1.63618e-11 ----------------------------------------------------------------------------------------------------- 27 Th 1 6.956997063752866e+00 6.956997063764200e+00 1.13340e-11 2.79972e-11 2 1.241477468982361e+00 1.241477468985120e+00 2.75824e-12 4.57969e-11 3 1.603337533860676e+01 1.603337533860687e+01 1.13687e-13 1.97360e-10 ----------------------------------------------------------------------------------------------------- 28 Th 1 1.051341410203537e+00 1.051341410209302e+00 5.76494e-12 4.65383e-11 2 5.649833973420373e+00 5.649833973424610e+00 4.23750e-12 2.39204e-11 3 4.687381686337676e+00 4.687381686331530e+00 6.14619e-12 7.92300e-11 ----------------------------------------------------------------------------------------------------- 29 Th 1 3.763329909854274e+00 3.763329909852442e+00 1.83187e-12 4.06142e-11 2 2.134846255135142e+01 2.134846255135183e+01 4.12115e-13 1.66335e-10 3 -9.243568905310834e+00 -9.243568905305917e+00 4.91696e-12 3.17435e-11 ----------------------------------------------------------------------------------------------------- 30 Th 1 -2.019545629483495e+00 -2.019545629479749e+00 3.74678e-12 1.63505e-11 2 1.234084481142101e+01 1.234084481141696e+01 4.04832e-12 2.54321e-11 3 -9.428966018091570e-01 -9.428966018036904e-01 5.46663e-12 1.49180e-10 ----------------------------------------------------------------------------------------------------- 31 Th 1 2.107505587305301e+00 2.107505587300444e+00 4.85700e-12 1.45413e-10 2 -6.656096704992904e+00 -6.656096704989507e+00 3.39728e-12 7.06812e-11 3 1.004032587060390e+01 1.004032587060984e+01 5.94191e-12 2.62865e-11 ----------------------------------------------------------------------------------------------------- 32 Th 1 2.443096954776435e+00 2.443096954777412e+00 9.77440e-13 7.75464e-11 2 -2.431451227425990e+00 -2.431451227438143e+00 1.21538e-11 8.94573e-12 3 -1.568062772648240e+00 -1.568062772645529e+00 2.71094e-12 9.77951e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.27548e-11 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 = 4.400843620300293 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 3.151440769171268e-01 3.151440769159811e-01 1.14569e-12 1.58951e-12 2 -9.738294707658337e-01 -9.738294707664554e-01 6.21725e-13 6.18416e-12 3 -1.912670885788539e+00 -1.912670885789783e+00 1.24456e-12 6.28653e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -2.725083100570801e+01 -2.725083100571137e+01 3.36087e-12 1.35440e-09 * 2 1.685233981141980e+01 1.685233981141493e+01 4.86722e-12 5.77742e-11 3 -5.039172234563880e+00 -5.039172234565201e+00 1.32072e-12 6.07159e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.204358481767192e+01 1.204358481767960e+01 7.68452e-12 7.25144e-11 2 -3.217760646254599e+01 -3.217760646254913e+01 3.14060e-12 6.91571e-11 3 -3.355479221221650e+01 -3.355479221224246e+01 2.59561e-11 1.99449e-11 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -7.663435057359390e+00 -7.663435057350980e+00 8.41016e-12 2.73062e-11 2 6.197644082312580e+00 6.197644082312145e+00 4.35207e-13 7.28662e-12 3 2.756859100217260e+00 2.756859100217391e+00 1.30562e-13 6.13376e-12 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.885849926961858e+00 -1.885849926960770e+00 1.08757e-12 3.89178e-12 2 -2.448332748556631e+01 -2.448332748555715e+01 9.16245e-12 5.97637e-11 3 -2.059797492381266e+01 -2.059797492382508e+01 1.24238e-11 2.63469e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 2.680123955489963e+01 2.680123955489626e+01 3.37508e-12 1.91992e-10 2 2.143638013356844e+01 2.143638013356768e+01 7.63833e-13 4.83951e-11 3 -3.707448198787179e+01 -3.707448198786668e+01 5.10880e-12 6.39844e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 2.505489316022248e+01 2.505489316021136e+01 1.11164e-11 3.65574e-11 2 -4.342542611393391e+01 -4.342542611393279e+01 1.11555e-12 5.07541e-11 3 4.376093286848499e+01 4.376093286846761e+01 1.73728e-11 5.87548e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -3.378422677711907e+01 -3.378422677713542e+01 1.63496e-11 9.41327e-11 2 -4.379190598516444e+01 -4.379190598510940e+01 5.50386e-11 3.57829e-10 * 3 8.175955977628243e+01 8.175955977625750e+01 2.49258e-11 2.30813e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -5.990018656566272e+00 -5.990018656568812e+00 2.54019e-12 8.09308e-12 2 -4.511369575795336e+00 -4.511369575796572e+00 1.23634e-12 6.30465e-11 3 -1.301987933376193e+01 -1.301987933376090e+01 1.03206e-12 1.68843e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.908358992208153e+01 -1.908358992210170e+01 2.01652e-11 5.63745e-11 2 3.365242771249566e+00 3.365242771250913e+00 1.34692e-12 2.70073e-11 3 -2.726468980221816e+01 -2.726468980220961e+01 8.54783e-12 2.49791e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 5.933667547939151e+00 5.933667547940479e+00 1.32783e-12 1.43493e-10 2 -2.193754730391066e+01 -2.193754730389056e+01 2.01013e-11 1.09491e-10 3 1.278318915369159e+01 1.278318915369540e+01 3.80673e-12 4.47216e-11 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -9.334432400192789e+00 -9.334432400191213e+00 1.57563e-12 1.77266e-09 * 2 1.383141557863566e+01 1.383141557863077e+01 4.89386e-12 3.55527e-10 * 3 2.767808487237266e+00 2.767808487236529e+00 7.36744e-13 1.52172e-11 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -4.213914154539697e+00 -4.213914154541618e+00 1.92024e-12 6.94449e-11 2 6.111484876115833e+01 6.111484876113606e+01 2.22755e-11 7.30083e-11 3 -6.618425034278741e+01 -6.618425034278192e+01 5.48539e-12 9.81828e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -4.975492970546226e-01 -4.975492970556911e-01 1.06848e-12 1.79755e-11 2 -3.385091078456587e-01 -3.385091078445828e-01 1.07586e-12 9.81537e-12 3 1.538508906632269e+00 1.538508906632557e+00 2.88436e-13 1.16385e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 1.758038705521557e+01 1.758038705521879e+01 3.21521e-12 7.55804e-11 2 2.818697862632862e+01 2.818697862633095e+01 2.33058e-12 5.17559e-11 3 -2.989040398070316e+01 -2.989040398071904e+01 1.58735e-11 8.87503e-11 ----------------------------------------------------------------------------------------------------- 16 Ti 1 3.383707730376911e+01 3.383707730375865e+01 1.04592e-11 1.97410e-10 2 1.626669800100072e+01 1.626669800100354e+01 2.82085e-12 1.42826e-10 3 3.315666105541693e+01 3.315666105543689e+01 1.99591e-11 6.89724e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -2.109834299132241e+01 -2.109834299132397e+01 1.55964e-12 3.84723e-11 2 -1.412820808376655e+01 -1.412820808375848e+01 8.06821e-12 2.70859e-11 3 -1.036175991456828e+01 -1.036175991456184e+01 6.44107e-12 1.99378e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 5.532958444095809e+00 5.532958444095962e+00 1.52767e-13 2.73319e-11 2 3.828483090213780e+01 3.828483090216628e+01 2.84857e-11 3.70051e-11 3 1.657916207736930e+01 1.657916207737741e+01 8.10729e-12 3.84652e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 1.648008951088036e+01 1.648008951086901e+01 1.13474e-11 2.35332e-11 2 -1.241924493841221e+01 -1.241924493840842e+01 3.78542e-12 1.95328e-11 3 1.124925173454804e+01 1.124925173456402e+01 1.59837e-11 1.70939e-11 ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.019453416750976e+01 -1.019453416751125e+01 1.48859e-12 1.06883e-11 2 2.163622454164571e+01 2.163622454161649e+01 2.92140e-11 6.66489e-11 3 1.363460096745999e+01 1.363460096745606e+01 3.93285e-12 3.69020e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 7.224530863663352e+00 7.224530863663658e+00 3.06422e-13 6.06271e-12 2 -2.367907739407855e+00 -2.367907739405885e+00 1.96954e-12 5.60663e-12 3 -1.940153975799653e+00 -1.940153975800203e+00 5.50227e-13 1.58467e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 3.909121281708509e+00 3.909121281706939e+00 1.57030e-12 1.69713e-10 2 -2.927063019508487e+01 -2.927063019507297e+01 1.19051e-11 2.33271e-10 * 3 2.281372691589213e+01 2.281372691591811e+01 2.59739e-11 6.43503e-11 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.699284039578754e+00 -1.699284039579604e+00 8.50875e-13 9.30811e-13 2 1.524415127254278e+00 1.524415127254529e+00 2.50910e-13 1.04972e-11 3 -1.110278616177589e+00 -1.110278616177104e+00 4.85834e-13 8.82694e-12 ----------------------------------------------------------------------------------------------------- 24 Ti 1 2.404390563842525e+01 2.404390563842238e+01 2.86704e-12 1.92440e-10 2 -2.202672435186334e+01 -2.202672435187156e+01 8.22098e-12 3.78080e-11 3 1.532328606263094e+00 1.532328606263329e+00 2.34479e-13 2.21425e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -4.580351433700052e+00 -4.580351433700616e+00 5.63993e-13 1.09974e-11 2 -1.844276376652412e+01 -1.844276376651713e+01 6.99174e-12 1.40794e-11 3 -1.152425439243065e+01 -1.152425439242756e+01 3.08553e-12 4.32951e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 1.916836563317207e+01 1.916836563318032e+01 8.25295e-12 6.27765e-11 2 4.832489102524884e+00 4.832489102524787e+00 9.68114e-14 1.39995e-11 3 -2.052029751597723e+01 -2.052029751597453e+01 2.69651e-12 3.58042e-11 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -1.919162299857437e+01 -1.919162299857848e+01 4.11049e-12 4.14740e-10 * 2 1.972129078567171e+01 1.972129078564841e+01 2.32987e-11 5.25482e-11 3 2.445496303033266e+00 2.445496303028002e+00 5.26423e-12 2.61862e-11 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.421755929881138e+01 -1.421755929881627e+01 4.89564e-12 1.69020e-11 2 8.530454663054403e+00 8.530454663054250e+00 1.52767e-13 1.73177e-11 3 2.637662256078272e+01 2.637662256077110e+01 1.16209e-11 5.17950e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -3.837156999255767e+01 -3.837156999256659e+01 8.91731e-12 7.65823e-11 2 -1.675555453187289e+01 -1.675555453188830e+01 1.54117e-11 2.99178e-10 * 3 5.948962854526139e+00 5.948962854526664e+00 5.25802e-13 2.02602e-11 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.883837416252055e+01 1.883837416250407e+01 1.64846e-11 2.80203e-11 2 2.589265098269570e+01 2.589265098271149e+01 1.57954e-11 5.16458e-11 3 -4.330791452659842e-01 -4.330791452660607e-01 7.65499e-14 2.79576e-12 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.238549153757312e+00 -1.238549153758916e+00 1.60427e-12 7.57749e-12 2 -6.186892426407353e-02 -6.186892426476866e-02 6.95125e-13 5.50950e-12 3 -2.955111755121803e-01 -2.955111755120365e-01 1.43774e-13 6.27657e-10 * ----------------------------------------------------------------------------------------------------- 32 Ti 1 3.532322222294084e+00 3.532322222293093e+00 9.90763e-13 3.10383e-11 2 -5.614798339341533e-01 -5.614798339306238e-01 3.52951e-12 1.19876e-11 3 1.619979071618187e+00 1.619979071614612e+00 3.57425e-12 9.45022e-12 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.12354e-11 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 = Tl | a0 = 3.988265037536621 | (Configuration in file "config-Tl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tl 1 -1.281229427947493e+00 -1.281229427947690e+00 1.96954e-13 4.80571e-12 2 -1.021974969025961e+01 -1.021974969027268e+01 1.30687e-11 9.43068e-12 3 -1.120832393053461e+01 -1.120832393053165e+01 2.95586e-12 5.60796e-12 ----------------------------------------------------------------------------------------------------- 2 Tl 1 5.120919605285543e+00 5.120919605283631e+00 1.91225e-12 1.61666e-11 2 2.592011814352065e+00 2.592011814352548e+00 4.83169e-13 3.68860e-12 3 -2.351464482386413e+00 -2.351464482385696e+00 7.17204e-13 8.89822e-12 ----------------------------------------------------------------------------------------------------- 3 Tl 1 -5.830053574077030e-01 -5.830053574084896e-01 7.86593e-13 4.52305e-12 2 -1.289358820082129e+00 -1.289358820081730e+00 3.98348e-13 2.83320e-11 3 1.520344547029350e+00 1.520344547028643e+00 7.06990e-13 7.31815e-12 ----------------------------------------------------------------------------------------------------- 4 Tl 1 -2.086207182405643e+00 -2.086207182406485e+00 8.42881e-13 9.39782e-12 2 8.931890593446226e-01 8.931890593444503e-01 1.72307e-13 1.48126e-11 3 2.319287369602337e+01 2.319287369601569e+01 7.67386e-12 1.25802e-11 ----------------------------------------------------------------------------------------------------- 5 Tl 1 6.698239556605331e-01 6.698239556600223e-01 5.10814e-13 1.23632e-11 2 -4.859337746701585e+00 -4.859337746703141e+00 1.55609e-12 7.30349e-12 3 -3.410433729550131e+00 -3.410433729551325e+00 1.19416e-12 7.05791e-12 ----------------------------------------------------------------------------------------------------- 6 Tl 1 2.649679083590856e+00 2.649679083586739e+00 4.11715e-12 5.05729e-12 2 2.704481281850578e+00 2.704481281850743e+00 1.65201e-13 8.46834e-12 3 -1.019892227067536e-02 -1.019892227188490e-02 1.20955e-12 4.45747e-12 ----------------------------------------------------------------------------------------------------- 7 Tl 1 2.744074626598806e+00 2.744074626596190e+00 2.61524e-12 1.41984e-11 2 -3.228513452496979e+00 -3.228513452496726e+00 2.52687e-13 5.93103e-11 3 -4.345839338759271e+00 -4.345839338759284e+00 1.33227e-14 1.58478e-11 ----------------------------------------------------------------------------------------------------- 8 Tl 1 -3.494867929881572e+00 -3.494867929877214e+00 4.35829e-12 8.60343e-11 2 3.103746260691572e+00 3.103746260690704e+00 8.68194e-13 1.63705e-11 3 -6.381788307390722e+00 -6.381788307391410e+00 6.88338e-13 4.81482e-12 ----------------------------------------------------------------------------------------------------- 9 Tl 1 -2.762738136386722e+00 -2.762738136382906e+00 3.81606e-12 5.44453e-12 2 1.211431718718087e+01 1.211431718717745e+01 3.41416e-12 2.01670e-11 3 -8.995826513721557e+00 -8.995826513722537e+00 9.80549e-13 2.11902e-11 ----------------------------------------------------------------------------------------------------- 10 Tl 1 -6.072216864427822e+00 -6.072216864430231e+00 2.40874e-12 2.45990e-11 2 2.523524983144638e+00 2.523524983143681e+00 9.57012e-13 5.47695e-12 3 -5.779757421531712e+00 -5.779757421531301e+00 4.10338e-13 7.00950e-12 ----------------------------------------------------------------------------------------------------- 11 Tl 1 4.228671989276002e+00 4.228671989274153e+00 1.84919e-12 1.26814e-11 2 -7.706255119995841e+00 -7.706255119987493e+00 8.34799e-12 3.67253e-11 3 2.831619543185177e+00 2.831619543182593e+00 2.58371e-12 1.14593e-11 ----------------------------------------------------------------------------------------------------- 12 Tl 1 -4.774162669903374e+00 -4.774162669900499e+00 2.87503e-12 1.28253e-11 2 8.110518461444428e+00 8.110518461444075e+00 3.53495e-13 1.16955e-11 3 -4.339805736230245e+00 -4.339805736233142e+00 2.89724e-12 6.97220e-12 ----------------------------------------------------------------------------------------------------- 13 Tl 1 -1.258245175558353e-01 -1.258245175568497e-01 1.01438e-12 1.64964e-11 2 -9.054950199840283e+00 -9.054950199830783e+00 9.49996e-12 1.77346e-10 * 3 -6.945653687504558e+00 -6.945653687502042e+00 2.51621e-12 3.53673e-12 ----------------------------------------------------------------------------------------------------- 14 Tl 1 1.954516796242281e+00 1.954516796245633e+00 3.35176e-12 1.77247e-11 2 3.050013539540336e+00 3.050013539540956e+00 6.19949e-13 9.93694e-12 3 -4.007043272389752e+00 -4.007043272384872e+00 4.87965e-12 2.99218e-11 ----------------------------------------------------------------------------------------------------- 15 Tl 1 1.528548878912803e+00 1.528548878914672e+00 1.86895e-12 1.72757e-11 2 -6.455570005702481e+00 -6.455570005704172e+00 1.69109e-12 2.15929e-10 * 3 3.011366797703066e+00 3.011366797703157e+00 9.10383e-14 6.49880e-12 ----------------------------------------------------------------------------------------------------- 16 Tl 1 3.824310784774428e+00 3.824310784773755e+00 6.73239e-13 1.43783e-11 2 9.039275836346899e+00 9.039275836347850e+00 9.50351e-13 4.84874e-11 3 1.232227964689282e+01 1.232227964689719e+01 4.37339e-12 2.60716e-11 ----------------------------------------------------------------------------------------------------- 17 Tl 1 -2.995030762504897e+00 -2.995030762504653e+00 2.43805e-13 6.61382e-12 2 -1.276745615842930e+01 -1.276745615842758e+01 1.72484e-12 4.39115e-11 3 -1.316376997468385e+01 -1.316376997467974e+01 4.10694e-12 5.66036e-11 ----------------------------------------------------------------------------------------------------- 18 Tl 1 -1.450637202527696e+01 -1.450637202527016e+01 6.80345e-12 4.40181e-11 2 -1.504827179593833e+01 -1.504827179594352e+01 5.18874e-12 3.50475e-11 3 -8.252495664004570e+00 -8.252495664001046e+00 3.52429e-12 1.44844e-11 ----------------------------------------------------------------------------------------------------- 19 Tl 1 2.171248701670274e-01 2.171248701679681e-01 9.40720e-13 2.03684e-11 2 -1.176797805684139e+01 -1.176797805684075e+01 6.34159e-13 3.57332e-11 3 4.414776137615948e+00 4.414776137606880e+00 9.06741e-12 1.09539e-11 ----------------------------------------------------------------------------------------------------- 20 Tl 1 -7.938186151279539e+00 -7.938186151275445e+00 4.09450e-12 3.25757e-11 2 1.535096218635779e+01 1.535096218634220e+01 1.55964e-11 1.70139e-11 3 1.286761816503322e+01 1.286761816503690e+01 3.67351e-12 7.34079e-11 ----------------------------------------------------------------------------------------------------- 21 Tl 1 -1.128596058010861e+01 -1.128596058013508e+01 2.64730e-11 4.35644e-10 * 2 -9.440980775619909e+00 -9.440980775624004e+00 4.09450e-12 7.12141e-12 3 2.610226736439159e+00 2.610226736445039e+00 5.87974e-12 2.10045e-11 ----------------------------------------------------------------------------------------------------- 22 Tl 1 1.009486819269333e+01 1.009486819268696e+01 6.37357e-12 5.78080e-11 2 1.810930272103688e+01 1.810930272102912e+01 7.75913e-12 2.48512e-11 3 -3.631584051495815e+00 -3.631584051498491e+00 2.67564e-12 7.26250e-11 ----------------------------------------------------------------------------------------------------- 23 Tl 1 4.612285110569562e+00 4.612285110569590e+00 2.75335e-14 3.50378e-11 2 -9.172577689716796e+00 -9.172577689713590e+00 3.20632e-12 3.67173e-12 3 1.093715044117501e+01 1.093715044118709e+01 1.20775e-11 2.16041e-11 ----------------------------------------------------------------------------------------------------- 24 Tl 1 5.323552985640949e+00 5.323552985640300e+00 6.48370e-13 1.63426e-10 * 2 9.431761620328020e+00 9.431761620325760e+00 2.25953e-12 6.27498e-11 3 3.607270686869006e+00 3.607270686870338e+00 1.33182e-12 1.51301e-12 ----------------------------------------------------------------------------------------------------- 25 Tl 1 -3.301515927945358e+00 -3.301515927942964e+00 2.39453e-12 4.80771e-12 2 -4.807066831589718e+00 -4.807066831589572e+00 1.45661e-13 3.69305e-12 3 3.564079887725135e+00 3.564079887729474e+00 4.33920e-12 2.25819e-11 ----------------------------------------------------------------------------------------------------- 26 Tl 1 5.552343228566185e+00 5.552343228561693e+00 4.49241e-12 2.69003e-11 2 5.153535446027125e+00 5.153535446020737e+00 6.38778e-12 7.04725e-11 3 -1.002091697568575e+01 -1.002091697569049e+01 4.73221e-12 5.87796e-11 ----------------------------------------------------------------------------------------------------- 27 Tl 1 2.834123519937508e+00 2.834123519934924e+00 2.58460e-12 8.30669e-10 * 2 -1.079108779807713e+01 -1.079108779808039e+01 3.26317e-12 6.14495e-11 3 1.012257252207476e+01 1.012257252206918e+01 5.57776e-12 7.76339e-11 ----------------------------------------------------------------------------------------------------- 28 Tl 1 -1.102608951469608e+01 -1.102608951469268e+01 3.40172e-12 2.45528e-11 2 5.898410569050731e+00 5.898410569049820e+00 9.11271e-13 2.21343e-11 3 5.993947161802487e+00 5.993947161809150e+00 6.66223e-12 4.71836e-11 ----------------------------------------------------------------------------------------------------- 29 Tl 1 2.031007658319949e+01 2.031007658319854e+01 9.55680e-13 3.02620e-11 2 1.779832287036102e+01 1.779832287038417e+01 2.31424e-11 3.55662e-11 3 -5.572887792001330e+00 -5.572887791998476e+00 2.85372e-12 4.86917e-11 ----------------------------------------------------------------------------------------------------- 30 Tl 1 5.223158104174707e+00 5.223158104179332e+00 4.62563e-12 7.08225e-11 2 8.715126594471746e+00 8.715126594463459e+00 8.28670e-12 4.37339e-12 3 -1.334108215400554e+01 -1.334108215399232e+01 1.32179e-11 2.06040e-11 ----------------------------------------------------------------------------------------------------- 31 Tl 1 8.181572914794989e+00 8.181572914787505e+00 7.48379e-12 2.23555e-11 2 -1.565348032143192e+01 -1.565348032143126e+01 6.59028e-13 4.49596e-11 3 7.123102044779963e+00 7.123102044780246e+00 2.82441e-13 1.73159e-11 ----------------------------------------------------------------------------------------------------- 32 Tl 1 -1.283624418235738e+01 -1.283624418235487e+01 2.50822e-12 4.29647e-11 2 7.674134031194082e+00 7.674134031200210e+00 6.12843e-12 2.17328e-11 3 7.639643939798031e+00 7.639643939798566e+00 5.35572e-13 2.31219e-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 = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.18596e-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 = Tm | a0 = 5.2260026931762695 | (Configuration in file "config-Tm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tm 1 -4.511328720752156e+00 -4.511328720750013e+00 2.14229e-12 5.35127e-12 2 -2.422408213171100e+00 -2.422408213171060e+00 3.95239e-14 4.69935e-12 3 -1.783795938367036e+00 -1.783795938367069e+00 3.33067e-14 1.08737e-11 ----------------------------------------------------------------------------------------------------- 2 Tm 1 -3.393005586776080e+00 -3.393005586774953e+00 1.12710e-12 1.19056e-11 2 5.976874084194301e+00 5.976874084192636e+00 1.66533e-12 3.76428e-11 3 -7.538628198030674e+00 -7.538628198030866e+00 1.91847e-13 2.72760e-12 ----------------------------------------------------------------------------------------------------- 3 Tm 1 4.744743083840096e+00 4.744743083834154e+00 5.94280e-12 4.20908e-12 2 -2.858777518314973e+00 -2.858777518315746e+00 7.73159e-13 6.93579e-12 3 1.196113979972231e+00 1.196113979973341e+00 1.11000e-12 7.25353e-12 ----------------------------------------------------------------------------------------------------- 4 Tm 1 -3.594906858287620e+00 -3.594906858284507e+00 3.11262e-12 1.51332e-11 2 -5.227242191977448e+00 -5.227242191971956e+00 5.49161e-12 7.06789e-10 * 3 -5.866574104973961e+00 -5.866574104971736e+00 2.22489e-12 3.43157e-11 ----------------------------------------------------------------------------------------------------- 5 Tm 1 -4.500801548449998e+00 -4.500801548448012e+00 1.98597e-12 2.46914e-12 2 -6.790637492316739e+00 -6.790637492315599e+00 1.13953e-12 6.89582e-12 3 -3.207562697572191e-01 -3.207562697578518e-01 6.32661e-13 3.17646e-12 ----------------------------------------------------------------------------------------------------- 6 Tm 1 6.685871661792534e+00 6.685871661790709e+00 1.82521e-12 6.86722e-11 * 2 3.625292388502030e+00 3.625292388500938e+00 1.09246e-12 7.31770e-12 3 -2.069982801881068e+00 -2.069982801879986e+00 1.08180e-12 7.18048e-12 ----------------------------------------------------------------------------------------------------- 7 Tm 1 3.687984860422404e+00 3.687984860422261e+00 1.42997e-13 2.08029e-11 2 -1.508639355542530e+00 -1.508639355541975e+00 5.54889e-13 3.96949e-12 3 -4.890027102993786e+00 -4.890027102996060e+00 2.27374e-12 1.96039e-11 ----------------------------------------------------------------------------------------------------- 8 Tm 1 3.850043666142944e+00 3.850043666146703e+00 3.75877e-12 1.65543e-11 2 -1.706682173599710e+00 -1.706682173598321e+00 1.38889e-12 2.13229e-12 3 7.452651442581861e+00 7.452651442585836e+00 3.97460e-12 1.06519e-11 ----------------------------------------------------------------------------------------------------- 9 Tm 1 -3.296990309471588e+00 -3.296990309473159e+00 1.57119e-12 3.60512e-12 2 -3.670583242187414e+00 -3.670583242188459e+00 1.04539e-12 3.01004e-12 3 -3.585698357515957e+00 -3.585698357517191e+00 1.23368e-12 1.84843e-11 ----------------------------------------------------------------------------------------------------- 10 Tm 1 4.245703945508104e+00 4.245703945512080e+00 3.97637e-12 5.85834e-11 2 2.111417424079281e+00 2.111417424079346e+00 6.52811e-14 1.15397e-11 3 -2.573964009016310e+00 -2.573964009016249e+00 6.08402e-14 1.02833e-11 ----------------------------------------------------------------------------------------------------- 11 Tm 1 1.443959301870743e+01 1.443959301870725e+01 1.77636e-13 6.69900e-11 * 2 -3.930281746682116e+00 -3.930281746681984e+00 1.32339e-13 2.40656e-11 3 -7.256524719312650e+00 -7.256524719312749e+00 9.85878e-14 1.17897e-11 ----------------------------------------------------------------------------------------------------- 12 Tm 1 -8.421776612637389e+00 -8.421776612638597e+00 1.20792e-12 1.30562e-11 2 7.755576562253891e+00 7.755576562254175e+00 2.84217e-13 6.76081e-12 3 1.324893088714201e-01 1.324893088721384e-01 7.18314e-13 4.23345e-12 ----------------------------------------------------------------------------------------------------- 13 Tm 1 -4.344876226370522e+00 -4.344876226369615e+00 9.06830e-13 5.99165e-12 2 -8.186960315254131e-01 -8.186960315242739e-01 1.13920e-12 7.83518e-12 3 -6.159800563712349e+00 -6.159800563710018e+00 2.33147e-12 1.93232e-11 ----------------------------------------------------------------------------------------------------- 14 Tm 1 1.137572757484208e+00 1.137572757485307e+00 1.09823e-12 1.19227e-11 2 6.135823024757915e-01 6.135823024750124e-01 7.79043e-13 1.03001e-11 3 -3.039027462773201e-02 -3.039027462583492e-02 1.89709e-12 2.23709e-12 ----------------------------------------------------------------------------------------------------- 15 Tm 1 5.967590011638434e+00 5.967590011638123e+00 3.10862e-13 3.38476e-11 2 5.022683746265852e+00 5.022683746265034e+00 8.18012e-13 6.03606e-12 3 6.905255294128120e-01 6.905255294129200e-01 1.08025e-13 3.13913e-10 * ----------------------------------------------------------------------------------------------------- 16 Tm 1 -3.720102248006322e-01 -3.720102248006009e-01 3.13638e-14 7.07090e-12 2 2.583884363657253e+00 2.583884363657689e+00 4.35207e-13 8.35332e-12 3 2.265289502454311e+00 2.265289502454943e+00 6.31939e-13 1.89138e-12 ----------------------------------------------------------------------------------------------------- 17 Tm 1 -2.559875431885430e+00 -2.559875431882961e+00 2.46869e-12 1.56808e-11 2 -1.020889143840432e+00 -1.020889143841115e+00 6.83009e-13 4.55169e-12 3 3.656547249616391e+00 3.656547249614325e+00 2.06590e-12 1.82299e-12 ----------------------------------------------------------------------------------------------------- 18 Tm 1 1.601891197674869e+00 1.601891197674997e+00 1.27676e-13 2.34033e-11 2 -2.334045118599656e+00 -2.334045118598746e+00 9.10383e-13 6.61515e-12 3 4.838008852300613e+00 4.838008852296291e+00 4.32188e-12 3.32605e-11 ----------------------------------------------------------------------------------------------------- 19 Tm 1 -3.590882991896758e-03 -3.590882991977456e-03 8.06976e-14 2.66866e-12 2 2.031982845991152e-01 2.031982845988931e-01 2.22100e-13 8.40353e-12 3 -7.530821404794961e-01 -7.530821404796366e-01 1.40554e-13 7.20313e-13 ----------------------------------------------------------------------------------------------------- 20 Tm 1 -5.913200214310189e-02 -5.913200214325695e-02 1.55063e-13 2.35386e-11 2 2.649006447243760e-01 2.649006447268131e-01 2.43705e-12 1.39312e-11 3 -4.226946963336589e-01 -4.226946963310023e-01 2.65665e-12 3.16447e-12 ----------------------------------------------------------------------------------------------------- 21 Tm 1 -8.001462888068200e+00 -8.001462888079555e+00 1.13545e-11 4.59366e-12 2 -3.046977911224667e+00 -3.046977911226051e+00 1.38334e-12 1.49396e-11 3 3.056885194532385e+00 3.056885194529634e+00 2.75113e-12 1.30416e-11 ----------------------------------------------------------------------------------------------------- 22 Tm 1 3.678882614802467e+00 3.678882614801215e+00 1.25189e-12 1.30850e-10 * 2 2.997030221649448e+00 2.997030221650789e+00 1.34159e-12 5.88947e-11 3 3.107204176695677e+00 3.107204176694819e+00 8.58424e-13 9.86722e-12 ----------------------------------------------------------------------------------------------------- 23 Tm 1 -1.586818978996702e-01 -1.586818978986718e-01 9.98396e-13 4.62588e-12 2 -2.784195672942369e-01 -2.784195672951651e-01 9.28257e-13 6.71813e-12 3 5.545122241980156e-01 5.545122241979156e-01 1.00031e-13 1.39987e-11 ----------------------------------------------------------------------------------------------------- 24 Tm 1 3.398034253178225e+00 3.398034253175807e+00 2.41851e-12 3.03579e-12 2 -3.067274614723704e+00 -3.067274614724492e+00 7.87814e-13 4.41356e-10 * 3 7.735362609852433e-01 7.735362609847437e-01 4.99600e-13 1.10512e-12 ----------------------------------------------------------------------------------------------------- 25 Tm 1 -7.459639072691533e+00 -7.459639072690123e+00 1.40954e-12 3.89067e-11 2 2.681878052072972e+00 2.681878052072607e+00 3.65041e-13 3.63931e-12 3 1.186079140895425e+01 1.186079140894772e+01 6.52811e-12 6.49738e-11 * ----------------------------------------------------------------------------------------------------- 26 Tm 1 3.702461182606261e+00 3.702461182605584e+00 6.76348e-13 2.46709e-11 2 1.602018633118667e+00 1.602018633118524e+00 1.43441e-13 3.34799e-12 3 4.009099183469552e+00 4.009099183472967e+00 3.41505e-12 2.01097e-10 * ----------------------------------------------------------------------------------------------------- 27 Tm 1 -3.668702218783086e+00 -3.668702218782523e+00 5.62217e-13 4.83347e-12 2 3.102312702490300e+00 3.102312702489766e+00 5.34239e-13 7.17986e-11 * 3 -4.353628841187996e-01 -4.353628841202014e-01 1.40171e-12 1.04994e-11 ----------------------------------------------------------------------------------------------------- 28 Tm 1 -2.092242154942024e-01 -2.092242154921287e-01 2.07373e-12 3.71461e-12 2 -4.245769309118693e-01 -4.245769309112203e-01 6.49036e-13 9.96542e-12 3 1.682283623615594e-01 1.682283623627776e-01 1.21816e-12 6.35147e-12 ----------------------------------------------------------------------------------------------------- 29 Tm 1 -3.103252612238719e+00 -3.103252612236969e+00 1.74927e-12 1.31810e-11 2 -4.703039969602983e-01 -4.703039969593830e-01 9.15323e-13 4.75048e-12 3 2.891895670037778e-01 2.891895670049288e-01 1.15091e-12 3.68450e-12 ----------------------------------------------------------------------------------------------------- 30 Tm 1 7.269721780348567e-01 7.269721780346865e-01 1.70197e-13 9.82070e-12 2 1.025110016642326e-01 1.025110016660681e-01 1.83556e-12 1.89448e-12 3 -4.127620426625773e-01 -4.127620426618943e-01 6.83065e-13 6.97642e-12 ----------------------------------------------------------------------------------------------------- 31 Tm 1 3.135165181930088e+00 3.135165181926860e+00 3.22853e-12 7.44604e-12 2 -3.777192708735273e+00 -3.777192708733965e+00 1.30829e-12 9.38671e-12 3 -4.290518611345119e-01 -4.290518611326797e-01 1.83215e-12 1.04675e-11 ----------------------------------------------------------------------------------------------------- 32 Tm 1 -3.343252304021084e+00 -3.343252304021236e+00 1.52323e-13 2.17284e-11 2 4.710467545860068e+00 4.710467545861831e+00 1.76303e-12 1.32721e-11 3 4.780237215076851e-01 4.780237215077003e-01 1.51545e-14 1.04985e-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 = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 6.24243e-11 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 = Ts | a0 = 4.538370132446289 | (Configuration in file "config-Ts.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ts 1 -2.446690513388660e+00 -2.446690513392995e+00 4.33475e-12 1.34617e-11 2 -5.279423558861588e+00 -5.279423558862813e+00 1.22569e-12 1.08491e-11 3 -6.314027661075626e+00 -6.314027661073782e+00 1.84386e-12 5.52625e-12 ----------------------------------------------------------------------------------------------------- 2 Ts 1 9.322474005170550e-01 9.322474005152769e-01 1.77813e-12 1.93734e-12 2 -9.231118492886010e+00 -9.231118492889379e+00 3.36975e-12 8.45546e-12 3 -2.396779730244974e+01 -2.396779730245230e+01 2.56151e-12 6.32845e-11 ----------------------------------------------------------------------------------------------------- 3 Ts 1 -1.158237634576513e+01 -1.158237634577129e+01 6.16218e-12 2.01847e-11 2 -1.133562794035823e+01 -1.133562794034866e+01 9.56923e-12 4.22542e-11 3 1.091845739732426e+01 1.091845739733194e+01 7.68097e-12 1.51008e-11 ----------------------------------------------------------------------------------------------------- 4 Ts 1 -8.033132885834430e+00 -8.033132885831229e+00 3.20100e-12 5.94387e-11 2 3.262342488370117e+00 3.262342488369110e+00 1.00675e-12 8.15215e-12 3 1.270593843993555e+01 1.270593843993999e+01 4.43556e-12 8.79297e-12 ----------------------------------------------------------------------------------------------------- 5 Ts 1 6.142569600376624e+00 6.142569600379312e+00 2.68763e-12 1.14744e-11 2 1.840331577947602e-01 1.840331577923132e-01 2.44701e-12 2.38831e-12 3 -4.205387591635828e+00 -4.205387591638574e+00 2.74536e-12 2.11680e-11 ----------------------------------------------------------------------------------------------------- 6 Ts 1 -3.070422495199038e+00 -3.070422495197455e+00 1.58273e-12 9.58922e-12 2 8.039079615906410e-01 8.039079615878865e-01 2.75457e-12 7.35889e-12 3 2.994333652554415e+00 2.994333652555397e+00 9.81437e-13 9.42357e-12 ----------------------------------------------------------------------------------------------------- 7 Ts 1 7.844098597340585e-01 7.844098597378661e-01 3.80762e-12 9.19431e-12 2 -9.508278172991766e+00 -9.508278172992323e+00 5.57776e-13 1.32385e-10 3 -7.899061116216422e+00 -7.899061116212209e+00 4.21263e-12 2.28244e-11 ----------------------------------------------------------------------------------------------------- 8 Ts 1 1.643291837407795e+01 1.643291837408303e+01 5.08038e-12 2.42046e-11 2 1.227875318411633e+01 1.227875318410735e+01 8.98304e-12 6.32525e-11 3 -8.704603995650512e+00 -8.704603995656317e+00 5.80513e-12 7.28395e-11 ----------------------------------------------------------------------------------------------------- 9 Ts 1 9.795068669109189e-01 9.795068669101983e-01 7.20646e-13 7.73070e-12 2 -7.603909047959897e+00 -7.603909047957904e+00 1.99307e-12 1.76197e-11 3 -6.815836165445956e+00 -6.815836165442846e+00 3.11040e-12 2.11386e-12 ----------------------------------------------------------------------------------------------------- 10 Ts 1 -6.911346370767840e+00 -6.911346370765886e+00 1.95488e-12 8.34532e-12 2 8.667495993463886e+00 8.667495993470949e+00 7.06279e-12 5.08926e-12 3 -3.737489147742715e-01 -3.737489147724291e-01 1.84236e-12 1.03362e-12 ----------------------------------------------------------------------------------------------------- 11 Ts 1 -1.908031398547413e+01 -1.908031398546062e+01 1.35110e-11 4.09806e-11 2 1.378446788523292e+01 1.378446788522246e+01 1.04610e-11 5.48308e-11 3 3.256597521256311e+01 3.256597521255706e+01 6.04672e-12 5.18881e-10 * ----------------------------------------------------------------------------------------------------- 12 Ts 1 -4.999654398228161e+00 -4.999654398229465e+00 1.30385e-12 8.59757e-12 2 5.830878819230695e+00 5.830878819229187e+00 1.50813e-12 2.21574e-11 3 1.377149720489067e+00 1.377149720490872e+00 1.80456e-12 1.84412e-11 ----------------------------------------------------------------------------------------------------- 13 Ts 1 2.430195299149787e+01 2.430195299149323e+01 4.64695e-12 1.26100e-10 2 -1.326260986806439e+01 -1.326260986807276e+01 8.37019e-12 5.64384e-11 3 -1.887763981771860e+01 -1.887763981772122e+01 2.62190e-12 1.56746e-11 ----------------------------------------------------------------------------------------------------- 14 Ts 1 9.928466707789346e+00 9.928466707787022e+00 2.32347e-12 4.76597e-12 2 8.965977245889153e+00 8.965977245890832e+00 1.67866e-12 2.41709e-11 3 -8.291768040664996e+00 -8.291768040668140e+00 3.14415e-12 3.52962e-12 ----------------------------------------------------------------------------------------------------- 15 Ts 1 6.624715880138899e+00 6.624715880132098e+00 6.80078e-12 6.69624e-11 2 -3.159160139972635e+01 -3.159160139972785e+01 1.49925e-12 1.46926e-10 3 -2.785424253663375e+01 -2.785424253663056e+01 3.19034e-12 4.93650e-11 ----------------------------------------------------------------------------------------------------- 16 Ts 1 -2.785179112036606e+01 -2.785179112034189e+01 2.41762e-11 9.29106e-11 2 5.608754521183669e+00 5.608754521186299e+00 2.62990e-12 3.28342e-11 3 -1.282487885962192e+01 -1.282487885960638e+01 1.55413e-11 5.03562e-11 ----------------------------------------------------------------------------------------------------- 17 Ts 1 7.316472809941837e-01 7.316472809915077e-01 2.67608e-12 3.40805e-12 2 -3.280083751012676e+00 -3.280083751023621e+00 1.09450e-11 3.65201e-11 3 -7.289981473606262e+00 -7.289981473608005e+00 1.74349e-12 2.85247e-11 ----------------------------------------------------------------------------------------------------- 18 Ts 1 -9.450765427385303e+00 -9.450765427378558e+00 6.74483e-12 3.00027e-12 2 2.091025965381724e+00 2.091025965384610e+00 2.88614e-12 3.17342e-11 3 6.686387971950517e+00 6.686387971960216e+00 9.69891e-12 2.52429e-11 ----------------------------------------------------------------------------------------------------- 19 Ts 1 -1.546612724055517e+01 -1.546612724054843e+01 6.73239e-12 9.58060e-11 2 -2.019091169054674e+00 -2.019091169054149e+00 5.24469e-13 4.10472e-12 3 1.438515756535680e+01 1.438515756534822e+01 8.58336e-12 2.21210e-11 ----------------------------------------------------------------------------------------------------- 20 Ts 1 -1.581646364694556e+00 -1.581646364695861e+00 1.30562e-12 9.88565e-12 2 -3.360208672230526e+00 -3.360208672222043e+00 8.48299e-12 1.56599e-11 3 1.058954258459381e+01 1.058954258459044e+01 3.37330e-12 1.74403e-11 ----------------------------------------------------------------------------------------------------- 21 Ts 1 1.254766581048472e+01 1.254766581047462e+01 1.01004e-11 3.45999e-11 2 -2.111582888922112e+01 -2.111582888921778e+01 3.34666e-12 2.54563e-10 * 3 -3.163094056345941e+01 -3.163094056342214e+01 3.72751e-11 3.53602e-11 ----------------------------------------------------------------------------------------------------- 22 Ts 1 1.051761830209537e+01 1.051761830209783e+01 2.45848e-12 8.59881e-11 2 1.645174727439156e+00 1.645174727438291e+00 8.64864e-13 4.83280e-12 3 1.105753501080336e+01 1.105753501078223e+01 2.11262e-11 3.88411e-10 * ----------------------------------------------------------------------------------------------------- 23 Ts 1 1.903132691232334e+01 1.903132691232065e+01 2.68940e-12 3.31539e-11 2 -1.643790480001329e+01 -1.643790480001535e+01 2.05702e-12 9.20934e-11 3 1.959643604223410e+00 1.959643604227556e+00 4.14646e-12 8.44946e-12 ----------------------------------------------------------------------------------------------------- 24 Ts 1 -1.551445826493645e+01 -1.551445826493575e+01 6.98108e-13 2.35012e-11 2 3.630216376506749e+01 3.630216376506181e+01 5.67724e-12 4.01528e-11 3 1.773304205197377e+01 1.773304205197135e+01 2.42650e-12 8.44231e-11 ----------------------------------------------------------------------------------------------------- 25 Ts 1 -2.534137595452210e+00 -2.534137595451106e+00 1.10356e-12 4.60565e-12 2 6.887411739154460e+00 6.887411739156322e+00 1.86162e-12 3.09717e-11 3 -8.506811427505781e+00 -8.506811427505145e+00 6.35936e-13 1.02592e-10 ----------------------------------------------------------------------------------------------------- 26 Ts 1 7.675923534483989e+00 7.675923534499210e+00 1.52216e-11 4.08775e-11 2 -7.092886869586301e-01 -7.092886869571831e-01 1.44706e-12 5.44065e-12 3 9.285650593445304e+00 9.285650593460440e+00 1.51363e-11 6.60432e-11 ----------------------------------------------------------------------------------------------------- 27 Ts 1 9.829770224984921e+00 9.829770224973608e+00 1.13136e-11 1.19726e-11 2 -2.620760269331613e+00 -2.620760269326679e+00 4.93383e-12 5.03726e-11 3 -1.250383934507756e-01 -1.250383934498378e-01 9.37805e-13 1.54006e-11 ----------------------------------------------------------------------------------------------------- 28 Ts 1 -3.218912204031252e+00 -3.218912204031941e+00 6.89226e-13 1.26832e-11 2 2.801062091096074e+00 2.801062091095484e+00 5.90195e-13 1.22986e-11 3 -9.590197593086667e-01 -9.590197593082586e-01 4.08118e-13 1.69121e-11 ----------------------------------------------------------------------------------------------------- 29 Ts 1 -2.374135533232731e+01 -2.374135533232425e+01 3.06244e-12 3.61524e-11 2 -1.327531886477552e+00 -1.327531886475675e+00 1.87717e-12 6.02518e-12 3 -2.557126843392579e+00 -2.557126843392854e+00 2.75779e-13 6.67111e-12 ----------------------------------------------------------------------------------------------------- 30 Ts 1 2.652913764881160e+01 2.652913764882096e+01 9.36140e-12 6.39950e-11 2 2.821314584778606e+01 2.821314584777303e+01 1.30278e-11 1.19218e-10 3 3.814010379751891e+01 3.814010379754601e+01 2.71001e-11 1.26725e-10 ----------------------------------------------------------------------------------------------------- 31 Ts 1 1.093530034162496e+01 1.093530034161292e+01 1.20384e-11 1.10917e-10 2 -6.718165512561185e+00 -6.718165512557338e+00 3.84670e-12 8.40839e-12 3 5.152437520723948e+00 5.152437520725837e+00 1.88827e-12 1.70530e-11 ----------------------------------------------------------------------------------------------------- 32 Ts 1 -8.442047192440095e+00 -8.442047192436656e+00 3.43903e-12 3.18092e-11 2 8.074836724912361e+00 8.074836724905884e+00 6.47660e-12 1.35714e-11 3 1.646555339154866e+00 1.646555339157257e+00 2.39120e-12 1.31271e-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 = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 1.32966e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = U | a0 = 5.391021728515625 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 8.004217808367566e-02 8.004217808360531e-02 7.03465e-14 3.07043e-12 2 1.335643349270046e-01 1.335643349269867e-01 1.79023e-14 3.31105e-12 3 -3.237112034855075e-01 -3.237112034849697e-01 5.37848e-13 8.97005e-13 ----------------------------------------------------------------------------------------------------- 2 U 1 -4.597179942393439e+00 -4.597179942394258e+00 8.19789e-13 1.21751e-11 2 2.775408325734506e+00 2.775408325736834e+00 2.32747e-12 3.67315e-11 3 -4.131303975507054e+00 -4.131303975508165e+00 1.11111e-12 8.02025e-12 ----------------------------------------------------------------------------------------------------- 3 U 1 -3.073965375490056e+00 -3.073965375488227e+00 1.82832e-12 1.10640e-11 2 -2.011961142236655e+00 -2.011961142235874e+00 7.80709e-13 8.75438e-11 * 3 5.066021565826416e+00 5.066021565821454e+00 4.96225e-12 9.22373e-12 ----------------------------------------------------------------------------------------------------- 4 U 1 -6.243313548623869e+00 -6.243313548627626e+00 3.75699e-12 1.00044e-11 2 4.470488000036243e-01 4.470488000015877e-01 2.03665e-12 5.77249e-12 3 -4.506281043482485e+00 -4.506281043480088e+00 2.39719e-12 1.82974e-11 ----------------------------------------------------------------------------------------------------- 5 U 1 4.145122577898240e-01 4.145122577873440e-01 2.48002e-12 3.48582e-11 2 -7.442655534782967e+00 -7.442655534782380e+00 5.87086e-13 7.45537e-12 3 -1.396065634511179e+01 -1.396065634510924e+01 2.54552e-12 5.07505e-12 ----------------------------------------------------------------------------------------------------- 6 U 1 1.806859419979341e+00 1.806859419983627e+00 4.28613e-12 5.42344e-12 2 -1.659897047815848e+00 -1.659897047814783e+00 1.06537e-12 3.95506e-12 3 -2.411227903204236e+00 -2.411227903202319e+00 1.91624e-12 5.51337e-12 ----------------------------------------------------------------------------------------------------- 7 U 1 7.510295278460989e+00 7.510295278460994e+00 5.32907e-15 1.20579e-11 2 -4.888373944934044e+00 -4.888373944927475e+00 6.56897e-12 1.59304e-11 3 3.700465887338836e+00 3.700465887339247e+00 4.11227e-13 5.07536e-11 ----------------------------------------------------------------------------------------------------- 8 U 1 -3.765395399267009e+00 -3.765395399271160e+00 4.15135e-12 1.53828e-11 2 1.122786797749901e+01 1.122786797749981e+01 8.02913e-13 1.08731e-11 3 1.011293652056740e+01 1.011293652056803e+01 6.30607e-13 7.95009e-11 ----------------------------------------------------------------------------------------------------- 9 U 1 8.197129209120524e-01 8.197129209144236e-01 2.37121e-12 2.32625e-12 2 -6.103937389753419e-02 -6.103937389729253e-02 2.41668e-13 5.36571e-12 3 -1.648181224467121e-02 -1.648181224404760e-02 6.23612e-13 4.79139e-12 ----------------------------------------------------------------------------------------------------- 10 U 1 -5.094964951580851e+00 -5.094964951581180e+00 3.28626e-13 2.03668e-11 2 4.941997930498024e+00 4.941997930495269e+00 2.75513e-12 5.40386e-11 3 -3.177378406687396e+00 -3.177378406692132e+00 4.73621e-12 9.70379e-12 ----------------------------------------------------------------------------------------------------- 11 U 1 2.351878197963525e+00 2.351878197964180e+00 6.54587e-13 5.59868e-11 2 -4.118455730329100e+00 -4.118455730335562e+00 6.46150e-12 1.91882e-11 3 -1.374964264026259e-01 -1.374964264020116e-01 6.14314e-13 7.49256e-12 ----------------------------------------------------------------------------------------------------- 12 U 1 -1.067171951455021e+00 -1.067171951451305e+00 3.71614e-12 1.44327e-11 2 1.533426003079099e+00 1.533426003079918e+00 8.19123e-13 1.09017e-11 3 4.813503673398322e-01 4.813503673356327e-01 4.19947e-12 4.12448e-12 ----------------------------------------------------------------------------------------------------- 13 U 1 -3.393210714753252e+00 -3.393210714753848e+00 5.95524e-13 3.94365e-11 2 -4.019222419916937e+00 -4.019222419918227e+00 1.29052e-12 3.37810e-11 3 -7.082746042038806e+00 -7.082746042026320e+00 1.24851e-11 8.16103e-11 ----------------------------------------------------------------------------------------------------- 14 U 1 -2.237116164032581e-01 -2.237116164034514e-01 1.93345e-13 2.41765e-12 2 1.618737965456049e+00 1.618737965456737e+00 6.88116e-13 2.33102e-11 3 -8.813827722857211e-01 -8.813827722845747e-01 1.14642e-12 1.41642e-12 ----------------------------------------------------------------------------------------------------- 15 U 1 7.191055121798660e+00 7.191055121795572e+00 3.08731e-12 2.21674e-10 * 2 -3.044188922166068e+00 -3.044188922165698e+00 3.69482e-13 2.20881e-11 3 7.124494121423856e+00 7.124494121432887e+00 9.03100e-12 2.59561e-11 ----------------------------------------------------------------------------------------------------- 16 U 1 3.256760081870437e+00 3.256760081866554e+00 3.88267e-12 1.08136e-11 2 6.544124595813185e+00 6.544124595814890e+00 1.70530e-12 5.76161e-12 3 -4.790145728184133e+00 -4.790145728183052e+00 1.08180e-12 5.38147e-12 ----------------------------------------------------------------------------------------------------- 17 U 1 -8.774747144296332e-01 -8.774747144229710e-01 6.66223e-12 6.45006e-12 2 -3.352234595650341e+00 -3.352234595651738e+00 1.39755e-12 6.51568e-12 3 -1.180440693032482e+00 -1.180440693030276e+00 2.20535e-12 1.94245e-12 ----------------------------------------------------------------------------------------------------- 18 U 1 9.886775605711289e+00 9.886775605714382e+00 3.09264e-12 1.45201e-10 * 2 -1.271796112718413e+00 -1.271796112717640e+00 7.73603e-13 1.71896e-11 3 5.251287091409828e+00 5.251287091410914e+00 1.08624e-12 1.01519e-11 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.368483702730648e+00 -1.368483702733279e+00 2.63056e-12 1.42704e-11 2 -1.220457547447440e+00 -1.220457547448633e+00 1.19260e-12 2.87983e-11 3 1.306702994829622e+00 1.306702994827348e+00 2.27396e-12 1.22626e-11 ----------------------------------------------------------------------------------------------------- 20 U 1 -6.890426167716103e-01 -6.890426167720355e-01 4.25215e-13 1.38655e-09 * 2 2.044953511345980e+00 2.044953511346089e+00 1.08802e-13 6.38356e-11 3 1.946299732779473e+00 1.946299732774764e+00 4.70912e-12 2.23934e-11 ----------------------------------------------------------------------------------------------------- 21 U 1 -5.802957264564976e+00 -5.802957264564332e+00 6.43929e-13 2.12097e-11 2 -5.270155318388884e+00 -5.270155318387900e+00 9.84102e-13 2.61124e-11 3 -2.742926448067292e+00 -2.742926448063274e+00 4.01812e-12 6.64580e-12 ----------------------------------------------------------------------------------------------------- 22 U 1 9.507441022649004e+00 9.507441022654014e+00 5.00933e-12 2.38600e-11 2 4.326635578588070e+00 4.326635578582664e+00 5.40634e-12 3.89515e-10 * 3 9.665736691684925e-01 9.665736691700708e-01 1.57829e-12 2.85216e-11 ----------------------------------------------------------------------------------------------------- 23 U 1 2.872668542034909e+00 2.872668542035645e+00 7.36300e-13 1.92335e-12 2 -2.238309247189463e+00 -2.238309247183560e+00 5.90372e-12 1.71441e-11 3 1.362401468507983e+00 1.362401468509538e+00 1.55520e-12 1.90434e-11 ----------------------------------------------------------------------------------------------------- 24 U 1 -1.976623612268348e+00 -1.976623612262807e+00 5.54023e-12 3.01370e-11 2 3.473317457089653e+00 3.473317457089952e+00 2.99316e-13 7.03082e-12 3 1.587535617366983e-01 1.587535617374670e-01 7.68718e-13 2.61087e-11 ----------------------------------------------------------------------------------------------------- 25 U 1 -1.020751725867700e+01 -1.020751725867368e+01 3.31823e-12 3.09814e-11 2 1.596510936510386e+00 1.596510936513190e+00 2.80465e-12 1.24476e-11 3 -6.224936354431221e+00 -6.224936354434335e+00 3.11395e-12 2.06253e-11 ----------------------------------------------------------------------------------------------------- 26 U 1 -5.475658395542764e+00 -5.475658395543305e+00 5.40901e-13 6.39151e-11 2 2.899741723138146e+00 2.899741723138513e+00 3.67262e-13 2.97662e-10 * 3 -2.071633153662245e+00 -2.071633153671972e+00 9.72689e-12 1.30274e-11 ----------------------------------------------------------------------------------------------------- 27 U 1 8.557731545057280e+00 8.557731545056326e+00 9.53904e-13 2.91470e-10 * 2 -5.301472367696183e+00 -5.301472367692537e+00 3.64597e-12 9.76019e-12 3 7.748744600004127e+00 7.748744600001809e+00 2.31815e-12 1.01643e-11 ----------------------------------------------------------------------------------------------------- 28 U 1 -2.542955657378273e+00 -2.542955657380131e+00 1.85807e-12 9.81881e-12 2 2.732035775737157e+00 2.732035775736628e+00 5.29354e-13 7.37810e-12 3 1.194821105436603e+00 1.194821105438193e+00 1.58984e-12 8.71325e-12 ----------------------------------------------------------------------------------------------------- 29 U 1 -3.253379740096748e+00 -3.253379740094132e+00 2.61613e-12 1.25677e-11 2 -2.277215716565463e+00 -2.277215716569118e+00 3.65485e-12 2.58398e-11 3 1.514972194950313e+00 1.514972194949243e+00 1.07048e-12 5.27631e-11 ----------------------------------------------------------------------------------------------------- 30 U 1 3.479356905918094e+00 3.479356905917331e+00 7.62501e-13 5.84213e-11 2 3.793102988914907e+00 3.793102988911395e+00 3.51186e-12 1.20082e-11 3 -9.747131533777769e-01 -9.747131533796479e-01 1.87106e-12 6.32150e-12 ----------------------------------------------------------------------------------------------------- 31 U 1 3.247287936693587e+00 3.247287936695211e+00 1.62403e-12 2.64317e-11 2 -5.291828842658433e+00 -5.291828842655714e+00 2.71871e-12 1.31557e-11 3 2.199558734129143e+00 2.199558734130324e+00 1.18083e-12 1.28413e-11 ----------------------------------------------------------------------------------------------------- 32 U 1 -1.329370552495912e+00 -1.329370552495557e+00 3.54827e-13 1.09253e-11 2 3.380789960058978e+00 3.380789960057959e+00 1.01963e-12 1.69260e-11 3 4.478077845756821e+00 4.478077845755037e+00 1.78435e-12 1.84244e-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 = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 3.78364e-11 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 = 4.208300590515137 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 -2.884904309374279e+01 -2.884904309373018e+01 1.26086e-11 7.14072e-09 * 2 -1.756835306546155e+01 -1.756835306546398e+01 2.43006e-12 1.66157e-10 3 -2.897576668533141e+01 -2.897576668532299e+01 8.41993e-12 8.79830e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.675737027831746e+02 -1.675737027831613e+02 1.32729e-11 2.39481e-10 2 3.195721251853778e+01 3.195721251855624e+01 1.84599e-11 1.33049e-11 3 -1.928156393111186e+02 -1.928156393112348e+02 1.16188e-10 6.21554e-10 ----------------------------------------------------------------------------------------------------- 3 V 1 3.170462192673985e+01 3.170462192674436e+01 4.50839e-12 3.82165e-11 2 -3.118081506059023e+01 -3.118081506059487e+01 4.63984e-12 5.71916e-11 3 3.097058900556140e+01 3.097058900556141e+01 1.06581e-14 4.11404e-12 ----------------------------------------------------------------------------------------------------- 4 V 1 -1.234799516756439e+01 -1.234799516757384e+01 9.45555e-12 3.09104e-11 2 4.030622137486856e+01 4.030622137487850e+01 9.93339e-12 1.19819e-10 3 -3.417355973664534e+00 -3.417355973661989e+00 2.54552e-12 2.35270e-11 ----------------------------------------------------------------------------------------------------- 5 V 1 -5.419629351579020e+01 -5.419629351580515e+01 1.49498e-11 1.38513e-10 2 -4.657190674936592e+01 -4.657190674936053e+01 5.39302e-12 1.38485e-11 3 -8.018469994158531e+01 -8.018469994157462e+01 1.06866e-11 4.00604e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 9.811224552159343e+00 9.811224552154464e+00 4.87965e-12 2.25171e-11 2 9.453753405724221e+01 9.453753405730269e+01 6.04814e-11 8.02373e-10 * 3 -7.438780595761978e+01 -7.438780595762934e+01 9.56391e-12 4.88427e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 6.154948283178096e+01 6.154948283172106e+01 5.99059e-11 2.56911e-10 2 -8.846225533926520e+01 -8.846225533926128e+01 3.92220e-12 9.14042e-11 3 1.135982686636665e+02 1.135982686636351e+02 3.14202e-11 1.92273e-10 ----------------------------------------------------------------------------------------------------- 8 V 1 1.693081397313472e+02 1.693081397313134e+02 3.37934e-11 2.12196e-10 2 4.006018734067278e+01 4.006018734065312e+01 1.96607e-11 1.09608e-10 3 2.283368923738729e+02 2.283368923737595e+02 1.13431e-10 2.60030e-10 ----------------------------------------------------------------------------------------------------- 9 V 1 5.738847517730400e+00 5.738847517732360e+00 1.96021e-12 4.42375e-11 2 -1.643583450679274e+00 -1.643583450679414e+00 1.39222e-13 4.99201e-12 3 6.064283460936445e+00 6.064283460935345e+00 1.10045e-12 3.67208e-11 ----------------------------------------------------------------------------------------------------- 10 V 1 -5.104411270771453e+01 -5.104411270769923e+01 1.53051e-11 6.12772e-11 2 5.558228933474084e+01 5.558228933469454e+01 4.63061e-11 8.81641e-11 3 3.943132933535274e+00 3.943132933534460e+00 8.14016e-13 7.42961e-13 ----------------------------------------------------------------------------------------------------- 11 V 1 2.390587631819228e+01 2.390587631818175e+01 1.05338e-11 5.95648e-11 2 -7.342055755269614e+00 -7.342055755273733e+00 4.11848e-12 3.04370e-11 3 -2.304400313100683e+01 -2.304400313099441e+01 1.24203e-11 1.42997e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 -4.772767810728959e+01 -4.772767810730993e+01 2.03357e-11 1.37895e-10 2 2.850586800695057e+01 2.850586800695729e+01 6.71463e-12 4.17977e-11 3 -6.108932969811420e+01 -6.108932969811471e+01 5.11591e-13 1.10958e-10 ----------------------------------------------------------------------------------------------------- 13 V 1 4.149701755602707e+01 4.149701755600820e+01 1.88720e-11 2.04153e-10 2 -7.443033546042521e+01 -7.443033546044529e+01 2.00799e-11 5.76691e-10 3 2.441972201748802e+00 2.441972201741868e+00 6.93445e-12 2.61675e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 1.460796903369330e+01 1.460796903369989e+01 6.58673e-12 1.25784e-11 2 4.110324499850115e+01 4.110324499852031e+01 1.91633e-11 8.01869e-10 * 3 -3.537515436983599e+01 -3.537515436984143e+01 5.43565e-12 6.15614e-11 ----------------------------------------------------------------------------------------------------- 15 V 1 1.321661435141043e+00 1.321661435140619e+00 4.24327e-13 2.08054e-11 2 -2.618655013596449e+01 -2.618655013597155e+01 7.06279e-12 5.78275e-11 3 4.102470622417238e+01 4.102470622415016e+01 2.22258e-11 7.67173e-11 ----------------------------------------------------------------------------------------------------- 16 V 1 3.435358178670708e+01 3.435358178675727e+01 5.01856e-11 8.13145e-11 2 5.169432538510616e+00 5.169432538508783e+00 1.83320e-12 6.00586e-11 3 -3.717005509654730e+01 -3.717005509653043e+01 1.68754e-11 5.97069e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 -7.703540991816993e-01 -7.703540991795222e-01 2.17704e-12 3.57446e-11 2 -1.690641528593381e+01 -1.690641528591554e+01 1.82752e-11 3.93648e-10 3 1.066384575343660e+01 1.066384575345893e+01 2.23359e-11 3.16014e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 7.924917590004307e+00 7.924917590006914e+00 2.60769e-12 2.72093e-11 2 -2.794823576603078e+01 -2.794823576604054e+01 9.76641e-12 1.09797e-10 3 -5.609928471110670e+01 -5.609928471113898e+01 3.22800e-11 6.80345e-11 ----------------------------------------------------------------------------------------------------- 19 V 1 -3.495518780867283e+01 -3.495518780865584e+01 1.69891e-11 7.10969e-11 2 -5.729472225002893e+01 -5.729472225008953e+01 6.06022e-11 1.36673e-10 3 9.386010871942688e+00 9.386010871943695e+00 1.00719e-12 2.75655e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 -1.242372719551954e+01 -1.242372719551959e+01 4.61853e-14 2.43165e-11 2 1.169705009794579e+01 1.169705009794204e+01 3.74811e-12 5.68772e-11 3 1.430550982593860e+01 1.430550982593429e+01 4.30589e-12 4.66702e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -9.164234632958517e+01 -9.164234632964670e+01 6.15330e-11 3.69170e-10 2 -3.263367395740453e+01 -3.263367395739598e+01 8.54783e-12 1.45221e-10 3 -8.469938109512758e+01 -8.469938109511176e+01 1.58167e-11 2.50111e-10 ----------------------------------------------------------------------------------------------------- 22 V 1 1.007298471156883e+02 1.007298471156562e+02 3.21450e-11 6.74717e-10 2 -3.737902676981139e+01 -3.737902676980659e+01 4.80327e-12 6.59952e-11 3 -3.343583189477079e+01 -3.343583189476865e+01 2.13163e-12 2.46771e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 6.724487187586632e+01 6.724487187586264e+01 3.68061e-12 1.82737e-10 2 -8.975259950724929e+00 -8.975259950727672e+00 2.74269e-12 2.39258e-11 3 8.399445440142607e+01 8.399445440149766e+01 7.15943e-11 1.97105e-10 ----------------------------------------------------------------------------------------------------- 24 V 1 6.183663208187814e+01 6.183663208188467e+01 6.52278e-12 8.75033e-11 2 -2.244709153066134e+01 -2.244709153066200e+01 6.60805e-13 1.87804e-10 3 6.190048869333807e+01 6.190048869335965e+01 2.15792e-11 1.55978e-10 ----------------------------------------------------------------------------------------------------- 25 V 1 -4.084197037185503e+01 -4.084197037186529e+01 1.02602e-11 3.98259e-11 2 -2.084448916743862e+01 -2.084448916746207e+01 2.34479e-11 1.12877e-10 3 3.962759662005693e+01 3.962759662004953e+01 7.39675e-12 2.45208e-10 ----------------------------------------------------------------------------------------------------- 26 V 1 6.156924325932930e+00 6.156924325930112e+00 2.81819e-12 6.27720e-11 2 -2.828724446790988e+00 -2.828724446788707e+00 2.28084e-12 9.11449e-12 3 8.602568835083702e+01 8.602568835071817e+01 1.18845e-10 4.62293e-10 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.415319016567897e+01 -3.415319016568324e+01 4.27036e-12 6.01119e-11 2 5.356869671776542e+01 5.356869671772655e+01 3.88738e-11 3.12461e-10 3 2.823932142825450e+01 2.823932142828103e+01 2.65281e-11 7.26246e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 4.577834389425311e+00 4.577834389429184e+00 3.87335e-12 4.14788e-11 2 -3.425278490464366e+00 -3.425278490468644e+00 4.27791e-12 6.86029e-12 3 -3.860005379829287e+00 -3.860005379824210e+00 5.07772e-12 3.63221e-11 ----------------------------------------------------------------------------------------------------- 29 V 1 -9.039415164946085e+01 -9.039415164953606e+01 7.52038e-11 1.17453e-10 2 5.388786366603896e+01 5.388786366603208e+01 6.88516e-12 4.77982e-10 3 -1.231279206910749e+02 -1.231279206912421e+02 1.67191e-10 6.05795e-10 ----------------------------------------------------------------------------------------------------- 30 V 1 4.715408733162397e+01 4.715408733159735e+01 2.66169e-11 8.54520e-10 * 2 2.810530108535703e+01 2.810530108536969e+01 1.26654e-11 1.14287e-10 3 -5.471741233467823e+01 -5.471741233472007e+01 4.18368e-11 5.32054e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 7.612896207915585e+01 7.612896207917825e+01 2.23963e-11 3.42466e-09 * 2 -6.504076671224792e+01 -6.504076671225879e+01 1.08713e-11 6.68564e-10 3 5.681514410493044e+01 5.681514410491238e+01 1.80549e-11 1.47807e-10 ----------------------------------------------------------------------------------------------------- 32 V 1 -9.863274648386350e+01 -9.863274648383070e+01 3.27987e-11 3.10209e-10 2 1.046286376074273e+02 1.046286376074714e+02 4.40679e-11 3.52287e-10 3 7.506174135775692e+01 7.506174135771131e+01 4.56026e-11 5.86766e-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 = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 2.83969e-12 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 = W | a0 = 4.455844879150391 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.221993129392690e+01 -1.221993129392680e+01 9.76996e-14 4.37534e-11 2 -1.250426821604478e+02 -1.250426821604372e+02 1.06581e-11 2.55653e-10 3 -1.443441349460659e+02 -1.443441349460812e+02 1.53761e-11 1.22509e-09 * ----------------------------------------------------------------------------------------------------- 2 W 1 3.481099754847916e+01 3.481099754850226e+01 2.31068e-11 3.96057e-11 2 1.001918666179346e+01 1.001918666179679e+01 3.32712e-12 2.49004e-09 * 3 2.447462123364443e+00 2.447462123366143e+00 1.69997e-12 1.20410e-11 ----------------------------------------------------------------------------------------------------- 3 W 1 -1.940979993168457e+01 -1.940979993164893e+01 3.56479e-11 9.24558e-11 2 5.092433153022773e+00 5.092433153027135e+00 4.36184e-12 3.22302e-11 3 3.584624000515463e+01 3.584624000511697e+01 3.76659e-11 1.16735e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 4.576069038852782e+00 4.576069038854381e+00 1.59961e-12 5.73408e-12 2 1.315826198563764e+02 1.315826198563960e+02 1.95826e-11 1.31280e-10 3 1.538894671735339e+02 1.538894671738461e+02 3.12269e-10 5.49960e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.707673275121886e-01 -2.707673275172303e-01 5.04163e-12 6.61179e-11 2 -9.707350412068408e+00 -9.707350412068610e+00 2.02505e-13 1.01839e-10 3 -1.885821120121609e+01 -1.885821120121678e+01 6.92779e-13 2.17462e-11 ----------------------------------------------------------------------------------------------------- 6 W 1 3.305803194485575e+01 3.305803194484650e+01 9.25127e-12 7.26246e-11 2 4.003917265679161e+01 4.003917265675863e+01 3.29834e-11 5.62537e-11 3 -6.385692455859301e+01 -6.385692455860647e+01 1.34506e-11 6.64784e-11 ----------------------------------------------------------------------------------------------------- 7 W 1 -1.060725515490620e+01 -1.060725515490702e+01 8.17124e-13 1.83515e-11 2 -3.669194066036428e+01 -3.669194066034357e+01 2.07123e-11 3.83693e-11 3 3.986610617322015e+01 3.986610617325219e+01 3.20455e-11 6.71321e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 -7.071993409064027e+01 -7.071993409066226e+01 2.19984e-11 5.17701e-10 2 -8.336929402593159e+01 -8.336929402584501e+01 8.65867e-11 1.70488e-10 3 4.644493358933258e+01 4.644493358935128e+01 1.87015e-11 1.17055e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 -2.512375155514007e+01 -2.512375155512411e+01 1.59659e-11 4.75318e-11 2 -3.522921182065280e+01 -3.522921182067793e+01 2.51319e-11 4.50697e-11 3 -2.626308705040001e+00 -2.626308705054498e+00 1.44968e-11 3.09490e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 2.876016318686701e+01 2.876016318687185e+01 4.83880e-12 9.88258e-11 2 1.938397388737602e+01 1.938397388737845e+01 2.42650e-12 8.71871e-11 3 6.545097134515081e+00 6.545097134510176e+00 4.90452e-12 6.22844e-11 ----------------------------------------------------------------------------------------------------- 11 W 1 3.773219568573779e+01 3.773219568573732e+01 4.76064e-13 2.75513e-10 2 -5.764953453809927e+01 -5.764953453808091e+01 1.83604e-11 6.30109e-11 3 -9.247957291383678e+01 -9.247957291387456e+01 3.77867e-11 6.59853e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -1.677855811192718e+01 -1.677855811193819e+01 1.10063e-11 5.92308e-11 2 1.419838838823925e+01 1.419838838823000e+01 9.24949e-12 7.04183e-11 3 3.630312484507267e+00 3.630312484500585e+00 6.68177e-12 1.18675e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -1.073855909998295e+02 -1.073855909998616e+02 3.21023e-11 1.01305e-09 2 -5.823393954836182e+01 -5.823393954837604e+01 1.42251e-11 1.70928e-10 3 -1.919694964254809e+02 -1.919694964255494e+02 6.85247e-11 2.85070e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 4.717737325922104e+01 4.717737325918491e+01 3.61240e-11 8.97344e-11 2 2.452139389218934e+01 2.452139389216854e+01 2.08047e-11 8.09450e-11 3 -3.858435918160071e+01 -3.858435918158915e+01 1.15605e-11 2.72564e-11 ----------------------------------------------------------------------------------------------------- 15 W 1 1.564362048519874e+02 1.564362048519951e+02 7.75913e-12 1.81132e-10 2 4.082785015947645e+01 4.082785015947510e+01 1.35003e-12 3.59123e-10 3 8.461177472918364e+01 8.461177472915620e+01 2.74412e-11 1.59574e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -3.865163428863825e+01 -3.865163428863078e+01 7.46780e-12 9.88223e-11 2 1.091435693077875e+02 1.091435693077516e+02 3.58966e-11 3.32589e-09 * 3 1.140352467341109e+02 1.140352467342224e+02 1.11569e-10 3.60714e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -7.997074603451205e+01 -7.997074603452945e+01 1.74083e-11 1.76257e-10 2 -1.729130691899132e+01 -1.729130691897794e+01 1.33760e-11 6.49685e-11 3 -1.056711861346861e+02 -1.056711861346652e+02 2.08331e-11 1.58252e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 2.585403911356970e+01 2.585403911356900e+01 6.99885e-13 2.86256e-10 2 -1.009248320661094e+02 -1.009248320661908e+02 8.13856e-11 3.98489e-09 * 3 -7.805747410689983e+01 -7.805747410696669e+01 6.68621e-11 4.57405e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 1.136784991388460e+02 1.136784991388122e+02 3.37650e-11 3.14174e-10 2 -5.917434578857248e+01 -5.917434578857122e+01 1.25766e-12 2.32355e-10 3 1.075874667638633e+02 1.075874667637355e+02 1.27827e-10 7.00737e-11 ----------------------------------------------------------------------------------------------------- 20 W 1 -5.889917794455950e+01 -5.889917794455964e+01 1.42109e-13 4.43308e-11 2 7.520275955728570e+01 7.520275955735953e+01 7.38254e-11 3.17343e-10 3 2.712146316219158e+01 2.712146316220548e+01 1.39018e-11 1.38961e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 2.668091449074750e+01 2.668091449069909e+01 4.84128e-11 1.04436e-10 2 4.626386610224138e+00 4.626386610213532e+00 1.06057e-11 1.41606e-10 3 -4.797150198045954e+01 -4.797150198042738e+01 3.21663e-11 3.10628e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 6.069894211622007e+01 6.069894211621956e+01 5.11591e-13 2.20602e-10 2 -6.869145931455701e+01 -6.869145931452189e+01 3.51150e-11 4.14445e-10 3 1.895301094152167e+01 1.895301094152945e+01 7.77689e-12 3.47065e-11 ----------------------------------------------------------------------------------------------------- 23 W 1 4.628324238606737e+00 4.628324238571990e+00 3.47473e-11 2.48935e-10 2 9.057147723641727e+00 9.057147723639547e+00 2.17959e-12 1.50672e-10 3 4.521763394922124e+00 4.521763394933137e+00 1.10125e-11 1.07761e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 1.602209056867030e+02 1.602209056865424e+02 1.60611e-10 3.32193e-10 2 -1.922461065295048e+02 -1.922461065296458e+02 1.41029e-10 7.17279e-10 3 8.389197327838100e+01 8.389197327848902e+01 1.08017e-10 6.94399e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -1.213956648283003e+02 -1.213956648283276e+02 2.73559e-11 8.81641e-11 2 2.036661022764108e+01 2.036661022757148e+01 6.95941e-11 3.49448e-10 3 3.729770230688923e+01 3.729770230689267e+01 3.43903e-12 3.90528e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 1.477810652516507e+02 1.477810652514419e+02 2.08843e-10 2.81176e-10 2 6.239567958078703e+01 6.239567958078796e+01 9.30811e-13 2.44938e-10 3 -1.096190210001526e+02 -1.096190210001438e+02 8.78231e-12 1.96047e-09 * ----------------------------------------------------------------------------------------------------- 27 W 1 -1.115602271576546e+02 -1.115602271576015e+02 5.30775e-11 6.92538e-10 2 1.539929361168428e+02 1.539929361168379e+02 4.86011e-12 1.75447e-10 3 3.570373674615436e+01 3.570373674617106e+01 1.66978e-11 1.53271e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 -1.416602085102437e+02 -1.416602085101821e+02 6.15898e-11 3.17016e-10 2 1.652380118105488e+01 1.652380118112335e+01 6.84679e-11 4.40146e-11 3 1.596526431807325e+02 1.596526431805149e+02 2.17597e-10 1.04905e-09 ----------------------------------------------------------------------------------------------------- 29 W 1 -7.682696377661544e+01 -7.682696377646757e+01 1.47878e-10 2.13092e-10 2 1.042247749579424e+02 1.042247749578437e+02 9.86518e-11 2.09909e-10 3 -6.618708061053664e+01 -6.618708061056951e+01 3.28697e-11 5.09189e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 1.955492845595375e+02 1.955492845597212e+02 1.83775e-10 4.56851e-10 2 5.230027719666695e+01 5.230027719667394e+01 6.98464e-12 7.90493e-10 3 -2.404367831265642e+02 -2.404367831264489e+02 1.15335e-10 2.17790e-09 * ----------------------------------------------------------------------------------------------------- 31 W 1 2.625559986394286e+01 2.625559986394687e+01 4.01457e-12 2.75833e-11 2 -7.508387767911681e+01 -7.508387767907101e+01 4.58016e-11 4.97579e-10 3 6.723304865786832e+01 6.723304865783609e+01 3.22302e-11 6.36504e-11 ----------------------------------------------------------------------------------------------------- 32 W 1 -2.124183989697344e+02 -2.124183989698720e+02 1.37675e-10 5.05565e-10 2 2.583692034763826e+01 2.583692034759355e+01 4.47109e-11 1.98579e-10 3 1.713826063116856e+02 1.713826063116206e+02 6.50289e-11 3.29067e-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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.86198e-11 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 = Xe | a0 = 3.850738525390625 | (Configuration in file "config-Xe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Xe 1 -4.109784964248500e-01 -4.109784964248319e-01 1.80966e-14 6.75460e-13 2 -2.617024174147907e-01 -2.617024174147922e-01 1.55431e-15 5.84310e-13 3 -5.064107754092128e-01 -5.064107754091676e-01 4.51861e-14 1.10678e-12 ----------------------------------------------------------------------------------------------------- 2 Xe 1 -1.433017046919753e-01 -1.433017046919029e-01 7.23865e-14 3.71425e-13 2 2.120692710209357e-01 2.120692710207698e-01 1.65951e-13 3.21132e-13 3 -3.046419831947235e-01 -3.046419831946697e-01 5.37903e-14 5.37514e-13 ----------------------------------------------------------------------------------------------------- 3 Xe 1 8.358922065919369e-01 8.358922065923871e-01 4.50195e-13 2.80886e-13 2 -4.364569672921501e-01 -4.364569672919268e-01 2.23266e-13 4.37539e-13 3 -2.309290615468603e-01 -2.309290615467916e-01 6.86395e-14 5.61412e-13 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -2.064246687229658e-01 -2.064246687229547e-01 1.10467e-14 3.86441e-13 2 1.005863465713824e+00 1.005863465713700e+00 1.23679e-13 1.01696e-12 3 -4.217851067471137e-01 -4.217851067469714e-01 1.42275e-13 5.08038e-13 ----------------------------------------------------------------------------------------------------- 5 Xe 1 -1.519929329413268e-01 -1.519929329412737e-01 5.31519e-14 5.70904e-13 2 -1.551102995649282e-01 -1.551102995649253e-01 2.91434e-15 7.00606e-13 3 -2.553744899754570e-01 -2.553744899753129e-01 1.44162e-13 4.50640e-13 ----------------------------------------------------------------------------------------------------- 6 Xe 1 -1.109877406256267e-02 -1.109877406247654e-02 8.61273e-14 9.27296e-14 2 2.357413237979424e-02 2.357413237977206e-02 2.21836e-14 2.79506e-13 3 -1.750993547660021e-03 -1.750993547636843e-03 2.31785e-14 2.39362e-13 ----------------------------------------------------------------------------------------------------- 7 Xe 1 2.253245916310833e-01 2.253245916304986e-01 5.84699e-13 2.00112e-12 2 3.625508594540186e-03 3.625508594528410e-03 1.17762e-14 4.43985e-14 3 1.593372278273315e-01 1.593372278274078e-01 7.62723e-14 2.16271e-13 ----------------------------------------------------------------------------------------------------- 8 Xe 1 1.797330299244242e-01 1.797330299243808e-01 4.33820e-14 8.21981e-13 2 2.276767943253011e-01 2.276767943253301e-01 2.90601e-14 1.90284e-12 3 3.599131672384491e-01 3.599131672385709e-01 1.21847e-13 6.58695e-13 ----------------------------------------------------------------------------------------------------- 9 Xe 1 -1.567011759334419e-01 -1.567011759333999e-01 4.20219e-14 7.25808e-13 2 -2.049670726210544e-01 -2.049670726209709e-01 8.34888e-14 2.45942e-13 3 -3.804007843355543e-01 -3.804007843353134e-01 2.40918e-13 7.30416e-13 ----------------------------------------------------------------------------------------------------- 10 Xe 1 -3.734117179510684e-01 -3.734117179512828e-01 2.14440e-13 3.45612e-13 2 4.443412036799092e-01 4.443412036798932e-01 1.60427e-14 2.01622e-12 3 9.977995625501229e-03 9.977995625491905e-03 9.32414e-15 2.61399e-13 ----------------------------------------------------------------------------------------------------- 11 Xe 1 4.959476905300351e-01 4.959476905299044e-01 1.30729e-13 8.02802e-13 2 -3.136659942603156e-01 -3.136659942602943e-01 2.12053e-14 2.03892e-13 3 2.717649875341835e-01 2.717649875340634e-01 1.20126e-13 3.12972e-13 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -2.575606014950533e-01 -2.575606014951781e-01 1.24789e-13 9.74443e-13 2 3.953173541457500e-01 3.953173541456277e-01 1.22291e-13 6.92457e-12 * 3 2.412970926712373e-01 2.412970926712413e-01 3.99680e-15 1.16795e-13 ----------------------------------------------------------------------------------------------------- 13 Xe 1 2.854541995423674e-01 2.854541995423219e-01 4.55191e-14 2.00745e-12 2 -5.804938457139566e-01 -5.804938457141301e-01 1.73528e-13 2.18492e-13 3 1.026288305163773e-02 1.026288305176291e-02 1.25178e-13 9.02186e-13 ----------------------------------------------------------------------------------------------------- 14 Xe 1 4.287639624448313e-02 4.287639624460034e-02 1.17212e-13 1.34878e-12 2 5.290368298543110e-01 5.290368298551644e-01 8.53428e-13 2.07590e-12 3 -4.219693538953077e-01 -4.219693538949708e-01 3.36842e-13 1.56458e-12 ----------------------------------------------------------------------------------------------------- 15 Xe 1 3.595025396464403e-02 3.595025396463100e-02 1.30312e-14 1.77497e-13 2 -5.344988179412197e-01 -5.344988179407412e-01 4.78506e-13 2.38309e-12 3 3.498944315028459e-01 3.498944315027020e-01 1.43885e-13 3.51497e-13 ----------------------------------------------------------------------------------------------------- 16 Xe 1 6.112519178870218e-01 6.112519178870548e-01 3.29736e-14 5.31186e-12 * 2 -5.960824662580613e-02 -5.960824662580534e-02 7.84095e-16 2.06316e-12 3 -9.807308236426668e-01 -9.807308236428820e-01 2.15161e-13 5.31575e-13 ----------------------------------------------------------------------------------------------------- 17 Xe 1 -6.395446863289195e-01 -6.395446863290630e-01 1.43552e-13 5.38125e-13 2 -7.789250136098570e-01 -7.789250136095723e-01 2.84661e-13 5.05485e-13 3 1.084728642006087e+00 1.084728642005968e+00 1.19238e-13 1.63469e-12 ----------------------------------------------------------------------------------------------------- 18 Xe 1 2.454646620710224e-01 2.454646620711396e-01 1.17267e-13 3.05647e-12 2 4.460434798581127e-01 4.460434798580388e-01 7.38298e-14 3.74694e-11 * 3 1.711364346371369e-01 1.711364346370404e-01 9.65061e-14 9.03416e-13 ----------------------------------------------------------------------------------------------------- 19 Xe 1 -2.601564228823925e-01 -2.601564228824051e-01 1.26565e-14 2.12663e-13 2 -2.742132846418416e-01 -2.742132846420001e-01 1.58484e-13 7.90479e-13 3 1.117271650658562e-03 1.117271650587622e-03 7.09400e-14 7.80645e-12 * ----------------------------------------------------------------------------------------------------- 20 Xe 1 9.737004913982475e-02 9.737004913984984e-02 2.50910e-14 2.12413e-13 2 -5.707120003719757e-01 -5.707120003722280e-01 2.52354e-13 1.49547e-13 3 5.066885856974888e-01 5.066885856971937e-01 2.95097e-13 2.01361e-12 ----------------------------------------------------------------------------------------------------- 21 Xe 1 -1.165931253133230e-01 -1.165931253133418e-01 1.87628e-14 6.60041e-13 2 1.684710421926443e-03 1.684710421991104e-03 6.46610e-14 7.05016e-13 3 -1.902538989185906e-01 -1.902538989185699e-01 2.06779e-14 8.07021e-13 ----------------------------------------------------------------------------------------------------- 22 Xe 1 1.221248887974649e-02 1.221248887975850e-02 1.20095e-14 1.63243e-13 2 -9.842831057421643e-02 -9.842831057433463e-02 1.18197e-13 4.41716e-13 3 1.945018162145873e-03 1.945018162173194e-03 2.73210e-14 2.30595e-12 ----------------------------------------------------------------------------------------------------- 23 Xe 1 1.226431729479357e-01 1.226431729479761e-01 4.03566e-14 5.98160e-13 2 4.221853464149318e-02 4.221853464157382e-02 8.06438e-14 2.80442e-13 3 1.195599326212893e-01 1.195599326213171e-01 2.78388e-14 3.14096e-13 ----------------------------------------------------------------------------------------------------- 24 Xe 1 3.147491008343717e-01 3.147491008344212e-01 4.94604e-14 1.04450e-12 2 2.288057652340546e-01 2.288057652340124e-01 4.22717e-14 4.80060e-13 3 2.101486563315108e-02 2.101486563350217e-02 3.51087e-13 8.02879e-13 ----------------------------------------------------------------------------------------------------- 25 Xe 1 -1.063210446859463e-01 -1.063210446859719e-01 2.55490e-14 1.21375e-12 2 1.161763903002541e-01 1.161763903000678e-01 1.86393e-13 8.97157e-13 3 -8.600792671513420e-01 -8.600792671508415e-01 5.00489e-13 6.64468e-13 ----------------------------------------------------------------------------------------------------- 26 Xe 1 -7.410097621388205e-01 -7.410097621398207e-01 1.00020e-12 1.70630e-12 2 3.711365706441026e-02 3.711365706439201e-02 1.82562e-14 1.20307e-12 3 7.149873223163437e-01 7.149873223160205e-01 3.23186e-13 3.04934e-12 ----------------------------------------------------------------------------------------------------- 27 Xe 1 3.105639990343562e-02 3.105639990353269e-02 9.70751e-14 2.60333e-13 2 -1.041940526336783e-01 -1.041940526336027e-01 7.55784e-14 2.60243e-12 3 1.194017666512990e-02 1.194017666528975e-02 1.59846e-13 1.64025e-13 ----------------------------------------------------------------------------------------------------- 28 Xe 1 -1.611422651665386e-01 -1.611422651666534e-01 1.14853e-13 8.23897e-13 2 5.039935830423473e-01 5.039935830422221e-01 1.25233e-13 1.44995e-12 3 3.128089076702401e-01 3.128089076699987e-01 2.41307e-13 8.49987e-13 ----------------------------------------------------------------------------------------------------- 29 Xe 1 -1.411092160629721e-01 -1.411092160629684e-01 3.69149e-15 6.43985e-13 2 -4.920992968305911e-02 -4.920992968310739e-02 4.82808e-14 1.66896e-12 3 -8.645246048001287e-02 -8.645246048004301e-02 3.01426e-14 1.42247e-13 ----------------------------------------------------------------------------------------------------- 30 Xe 1 2.370451218914738e-01 2.370451218914236e-01 5.02098e-14 6.91586e-13 2 2.436710964909368e-01 2.436710964911546e-01 2.17854e-13 3.57753e-12 3 1.003491911218217e-01 1.003491911219342e-01 1.12549e-13 8.17055e-13 ----------------------------------------------------------------------------------------------------- 31 Xe 1 6.652843990947902e-01 6.652843990945138e-01 2.76446e-13 1.67411e-12 2 -6.635863508064579e-01 -6.635863508063677e-01 9.01501e-14 1.08502e-12 3 7.854552410357385e-02 7.854552410357393e-02 8.32667e-17 1.25691e-13 ----------------------------------------------------------------------------------------------------- 32 Xe 1 -5.609090862764400e-01 -5.609090862767576e-01 3.17635e-13 8.78519e-13 2 6.245608269874070e-01 6.245608269878100e-01 4.03011e-13 1.89979e-11 * 3 1.135093411082482e-01 1.135093411083906e-01 1.42428e-13 3.79655e-13 ----------------------------------------------------------------------------------------------------- * 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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 3.83810e-11 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 = Y | a0 = 5.2260026931762695 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -3.771412480959684e+00 -3.771412480959134e+00 5.49782e-13 2.04268e-11 2 -5.082009488909357e+00 -5.082009488914172e+00 4.81482e-12 4.55254e-11 3 -1.852830054948573e+00 -1.852830054957042e+00 8.46856e-12 2.65257e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 1.901428781969601e+01 1.901428781969682e+01 8.06466e-13 3.16547e-11 2 -1.403527479850849e+01 -1.403527479850306e+01 5.42499e-12 8.67217e-12 3 -1.153417043427315e+01 -1.153417043428155e+01 8.40217e-12 6.85851e-12 ----------------------------------------------------------------------------------------------------- 3 Y 1 3.166993445445179e+01 3.166993445443945e+01 1.23421e-11 3.35021e-11 2 -3.421771164207756e+01 -3.421771164210108e+01 2.35190e-11 1.20096e-10 3 -7.415233965254891e+00 -7.415233965257229e+00 2.33769e-12 1.33875e-11 ----------------------------------------------------------------------------------------------------- 4 Y 1 -5.330379688605257e+01 -5.330379688594140e+01 1.11172e-10 1.99165e-11 2 1.795813471709754e+01 1.795813471708932e+01 8.22453e-12 8.63203e-11 3 -1.126248166660956e+01 -1.126248166661298e+01 3.41949e-12 6.71729e-11 ----------------------------------------------------------------------------------------------------- 5 Y 1 -4.376341602551653e+01 -4.376341602550058e+01 1.59517e-11 5.98988e-11 2 -4.954712587588341e+01 -4.954712587587520e+01 8.21387e-12 4.19362e-11 3 -2.448058176658530e+01 -2.448058176656127e+01 2.40234e-11 3.83693e-11 ----------------------------------------------------------------------------------------------------- 6 Y 1 4.251150424900600e+01 4.251150424899431e+01 1.16955e-11 1.40332e-11 2 3.934538570229670e+01 3.934538570227136e+01 2.53308e-11 1.09722e-10 3 -1.679021610299277e+01 -1.679021610298376e+01 9.00258e-12 9.46798e-12 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.344158736907470e+01 2.344158736908586e+01 1.11555e-11 1.90603e-11 2 -4.019295551505763e+01 -4.019295551505132e+01 6.30962e-12 2.46963e-10 3 -6.214800122863767e+00 -6.214800122866249e+00 2.48157e-12 8.03979e-12 ----------------------------------------------------------------------------------------------------- 8 Y 1 -3.452932766932756e+01 -3.452932766933166e+01 4.10694e-12 1.95868e-10 2 4.098952636970680e+01 4.098952636971249e+01 5.68434e-12 3.37160e-10 * 3 2.628335139507761e+01 2.628335139508177e+01 4.16023e-12 5.42144e-12 ----------------------------------------------------------------------------------------------------- 9 Y 1 -2.775424901804751e+01 -2.775424901805207e+01 4.55458e-12 1.18799e-10 2 7.992087447255618e+00 7.992087447261805e+00 6.18705e-12 5.32330e-11 3 -2.130521072855063e+01 -2.130521072853440e+01 1.62288e-11 5.98597e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 -1.579626699991460e+01 -1.579626699990726e+01 7.33813e-12 6.20073e-10 * 2 1.978357424945493e+01 1.978357424943349e+01 2.14335e-11 4.32756e-11 3 -7.419573681485980e+00 -7.419573681488897e+00 2.91678e-12 4.60592e-11 ----------------------------------------------------------------------------------------------------- 11 Y 1 2.610635125402101e+01 2.610635125402540e+01 4.38760e-12 9.25056e-11 2 1.032961024394019e+01 1.032961024394255e+01 2.35545e-12 7.21379e-12 3 2.692911288573267e+01 2.692911288571564e+01 1.70353e-11 1.82570e-10 ----------------------------------------------------------------------------------------------------- 12 Y 1 -8.613672851836119e+00 -8.613672851836135e+00 1.59872e-14 4.83613e-11 2 1.132441397759386e+01 1.132441397758917e+01 4.69491e-12 3.64686e-11 3 9.037863668441485e+00 9.037863668445658e+00 4.17266e-12 3.19194e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 1.506902812670638e+01 1.506902812670282e+01 3.55449e-12 8.93543e-11 2 -2.986801708779086e+01 -2.986801708780506e+01 1.42037e-11 4.39542e-11 3 -4.679958270658357e+00 -4.679958270660749e+00 2.39186e-12 3.26503e-11 ----------------------------------------------------------------------------------------------------- 14 Y 1 1.275346332440560e+01 1.275346332439448e+01 1.11200e-11 1.06061e-10 2 1.474860883647786e+01 1.474860883646349e+01 1.43636e-11 3.10667e-11 3 -1.351659682477017e+01 -1.351659682477193e+01 1.75504e-12 7.57261e-11 ----------------------------------------------------------------------------------------------------- 15 Y 1 -6.115539003674832e-01 -6.115539003698627e-01 2.37943e-12 1.41770e-10 2 -1.990912098665489e+01 -1.990912098661279e+01 4.20997e-11 6.35474e-11 3 1.702528053713051e+00 1.702528053714959e+00 1.90781e-12 1.36555e-11 ----------------------------------------------------------------------------------------------------- 16 Y 1 -1.485291026509475e+01 -1.485291026508053e+01 1.42162e-11 5.92859e-11 2 2.000328353705729e+00 2.000328353702986e+00 2.74314e-12 2.95537e-11 3 -4.540228649760660e+00 -4.540228649757971e+00 2.68940e-12 2.46230e-11 ----------------------------------------------------------------------------------------------------- 17 Y 1 -1.206965001261529e+01 -1.206965001261401e+01 1.28075e-12 3.58789e-11 2 -5.941819243703518e+00 -5.941819243710311e+00 6.79368e-12 1.00013e-10 3 -1.205749076464610e+01 -1.205749076464754e+01 1.43707e-12 2.41904e-11 ----------------------------------------------------------------------------------------------------- 18 Y 1 4.349230261216365e+01 4.349230261217465e+01 1.10063e-11 5.91598e-11 2 -2.415885889951008e+01 -2.415885889949381e+01 1.62679e-11 5.03562e-11 3 3.106519897168429e+01 3.106519897168078e+01 3.51719e-12 5.48361e-11 ----------------------------------------------------------------------------------------------------- 19 Y 1 1.457739919938850e+01 1.457739919939264e+01 4.14246e-12 3.62110e-11 2 -1.584161795851065e+00 -1.584161795852055e+00 9.89875e-13 2.31322e-11 3 9.675933663619125e+00 9.675933663614355e+00 4.76952e-12 1.12212e-10 ----------------------------------------------------------------------------------------------------- 20 Y 1 -3.141298467190391e+00 -3.141298467192858e+00 2.46736e-12 3.26494e-11 2 5.412470752769235e+00 5.412470752771189e+00 1.95399e-12 9.29568e-12 3 1.117708928612792e+01 1.117708928613557e+01 7.64899e-12 1.56195e-11 ----------------------------------------------------------------------------------------------------- 21 Y 1 -2.125445583376064e+01 -2.125445583376494e+01 4.29523e-12 6.72316e-11 2 -1.290190532141984e+01 -1.290190532141526e+01 4.57590e-12 6.25899e-11 3 -1.124423895336085e+01 -1.124423895336355e+01 2.69651e-12 1.68061e-10 ----------------------------------------------------------------------------------------------------- 22 Y 1 1.965980378499212e+01 1.965980378498582e+01 6.29896e-12 5.16629e-10 * 2 3.357043840088336e+01 3.357043840087546e+01 7.90124e-12 6.08722e-11 3 2.270837535964933e+01 2.270837535965133e+01 2.00373e-12 3.45501e-11 ----------------------------------------------------------------------------------------------------- 23 Y 1 6.427731336754618e+00 6.427731336750640e+00 3.97815e-12 1.75469e-11 2 -4.478175471117416e-01 -4.478175471236826e-01 1.19410e-11 2.25469e-11 3 5.050133558165403e+00 5.050133558164209e+00 1.19460e-12 4.06217e-11 ----------------------------------------------------------------------------------------------------- 24 Y 1 -1.804681384823574e+01 -1.804681384822087e+01 1.48752e-11 2.82299e-11 2 -7.240575423885795e+00 -7.240575423912258e+00 2.64633e-11 3.16662e-11 3 5.033334168369896e+00 5.033334168368423e+00 1.47260e-12 1.16209e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 -3.218554655121306e+01 -3.218554655120966e+01 3.39639e-12 3.04503e-10 2 2.527620664174172e+01 2.527620664174451e+01 2.78888e-12 1.59545e-10 3 -1.809665045244874e+01 -1.809665045244482e+01 3.92220e-12 8.87077e-11 ----------------------------------------------------------------------------------------------------- 26 Y 1 -4.604112242004265e+01 -4.604112242003831e+01 4.33431e-12 1.07846e-10 2 3.646173372370423e+01 3.646173372369807e+01 6.16041e-12 6.57963e-12 3 -2.112640394695975e+01 -2.112640394694711e+01 1.26477e-11 8.57980e-11 ----------------------------------------------------------------------------------------------------- 27 Y 1 1.352626191234053e+01 1.352626191234967e+01 9.14113e-12 7.68416e-11 2 -2.582006267307008e+01 -2.582006267306027e+01 9.80904e-12 7.60337e-09 * 3 2.537868093020689e+01 2.537868093020075e+01 6.13554e-12 7.35874e-11 ----------------------------------------------------------------------------------------------------- 28 Y 1 -1.484600604734407e+01 -1.484600604734309e+01 9.87654e-13 5.28466e-12 2 1.755111305831338e+01 1.755111305829855e+01 1.48290e-11 6.06519e-11 3 2.138664377853193e+00 2.138664377852029e+00 1.16351e-12 6.20766e-11 ----------------------------------------------------------------------------------------------------- 29 Y 1 3.511201545267254e+01 3.511201545265797e+01 1.45732e-11 1.00684e-10 2 -6.819663423106465e+01 -6.819663423108204e+01 1.73941e-11 1.30484e-10 3 -4.602463803063635e+01 -4.602463803061168e+01 2.46700e-11 1.47232e-10 ----------------------------------------------------------------------------------------------------- 30 Y 1 2.250308628034107e+01 2.250308628034555e+01 4.47997e-12 5.35824e-10 * 2 1.201594442791692e+01 1.201594442791846e+01 1.53655e-12 1.66480e-11 3 7.740263288972439e+00 7.740263288973108e+00 6.68798e-13 1.02241e-10 ----------------------------------------------------------------------------------------------------- 31 Y 1 1.100250774151464e+01 1.100250774153279e+01 1.81526e-11 5.96589e-11 2 8.661511930873454e+00 8.661511930867881e+00 5.57243e-12 2.01352e-10 3 6.524040250074594e-01 6.524040250097218e-01 2.26241e-12 3.55925e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 1.371423435998946e+01 1.371423435999289e+01 3.42837e-12 2.60236e-11 2 3.572296169676744e+01 3.572296169677822e+01 1.07789e-11 1.14092e-10 3 5.498837078418480e+01 5.498837078415407e+01 3.07310e-11 1.01259e-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 = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 2.66649e-11 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 = Yb | a0 = 5.143477439880371 | (Configuration in file "config-Yb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Yb 1 1.524049466215164e-01 1.524049466214807e-01 3.56659e-14 6.69104e-13 2 -3.177930401103959e-02 -3.177930401084903e-02 1.90556e-13 3.09656e-12 3 -5.436807641992177e-02 -5.436807641964302e-02 2.78749e-13 3.33102e-13 ----------------------------------------------------------------------------------------------------- 2 Yb 1 -5.654483671244430e-01 -5.654483671242577e-01 1.85296e-13 1.24634e-12 2 -1.311821523196743e-01 -1.311821523201254e-01 4.51139e-13 1.02587e-12 3 -1.353919437784827e-01 -1.353919437789203e-01 4.37594e-13 9.63146e-13 ----------------------------------------------------------------------------------------------------- 3 Yb 1 7.034065563587466e-01 7.034065563588155e-01 6.89448e-14 1.19094e-12 2 -2.802066905086785e-01 -2.802066905085723e-01 1.06137e-13 1.44240e-11 * 3 -4.703229234995618e-01 -4.703229234997971e-01 2.35256e-13 6.76348e-13 ----------------------------------------------------------------------------------------------------- 4 Yb 1 -2.833379891396383e-01 -2.833379891396419e-01 3.66374e-15 1.58462e-12 2 4.146012501958041e-01 4.146012501958899e-01 8.58202e-14 2.22988e-12 3 2.017477570277704e-01 2.017477570276108e-01 1.59539e-13 5.56055e-13 ----------------------------------------------------------------------------------------------------- 5 Yb 1 -2.988591410631762e-01 -2.988591410632578e-01 8.15459e-14 2.73093e-12 2 -1.591115974633416e-01 -1.591115974631797e-01 1.61898e-13 5.98549e-13 3 -2.165410389716859e-01 -2.165410389716089e-01 7.70495e-14 1.29449e-12 ----------------------------------------------------------------------------------------------------- 6 Yb 1 -5.133705726580848e-02 -5.133705726580636e-02 2.12330e-15 1.00462e-12 2 2.355348597988773e-01 2.355348597988378e-01 3.94129e-14 2.86862e-12 3 -1.315908175160930e-02 -1.315908175149191e-02 1.17392e-13 1.29215e-12 ----------------------------------------------------------------------------------------------------- 7 Yb 1 5.856254678407427e-01 5.856254678409761e-01 2.33480e-13 8.73634e-13 2 -1.927626657244275e-01 -1.927626657233583e-01 1.06917e-12 1.37071e-12 3 3.313686708659154e-01 3.313686708660933e-01 1.77913e-13 1.03217e-12 ----------------------------------------------------------------------------------------------------- 8 Yb 1 9.389933627107091e-01 9.389933627102895e-01 4.19553e-13 2.12697e-12 2 3.402861029775207e-01 3.402861029774139e-01 1.06803e-13 2.23138e-12 3 -8.017709902730016e-01 -8.017709902722256e-01 7.75935e-13 5.10481e-13 ----------------------------------------------------------------------------------------------------- 9 Yb 1 1.417786881114955e-01 1.417786881113594e-01 1.36197e-13 2.94548e-12 2 -6.556002031784711e-02 -6.556002031826305e-02 4.15945e-13 1.48863e-12 3 3.169341181186770e-03 3.169341181068437e-03 1.18333e-13 4.18391e-12 ----------------------------------------------------------------------------------------------------- 10 Yb 1 -3.428406826787898e-01 -3.428406826799424e-01 1.15258e-12 1.41959e-12 2 2.082682716107031e-01 2.082682716107765e-01 7.33857e-14 7.03854e-13 3 8.657745777171545e-02 8.657745777173646e-02 2.10110e-14 1.11837e-12 ----------------------------------------------------------------------------------------------------- 11 Yb 1 3.445577999291445e-01 3.445577999291110e-01 3.34732e-14 2.67091e-10 * 2 7.478915498606830e-01 7.478915498605001e-01 1.82854e-13 1.79001e-12 3 -7.242539994222551e-01 -7.242539994223492e-01 9.41469e-14 5.86331e-12 ----------------------------------------------------------------------------------------------------- 12 Yb 1 -3.821087000739140e-03 -3.821086999733196e-03 1.00594e-12 1.01647e-12 2 -5.418623952647303e-03 -5.418623952167799e-03 4.79504e-13 1.48485e-11 * 3 1.438620977220619e-01 1.438620977221776e-01 1.15769e-13 8.51402e-13 ----------------------------------------------------------------------------------------------------- 13 Yb 1 4.227486718265448e-01 4.227486718252671e-01 1.27770e-12 6.45528e-12 2 -3.522908006740490e-01 -3.522908006745172e-01 4.68237e-13 1.12144e-12 3 4.502093102577531e-02 4.502093102532591e-02 4.49397e-13 1.59433e-12 ----------------------------------------------------------------------------------------------------- 14 Yb 1 4.970785989929024e-02 4.970785989930520e-02 1.49603e-14 1.01082e-12 2 -5.329695602054917e-03 -5.329695602206124e-03 1.51207e-13 3.78928e-12 3 -4.702741702034298e-02 -4.702741702047082e-02 1.27842e-13 2.42095e-12 ----------------------------------------------------------------------------------------------------- 15 Yb 1 3.384801601520493e-01 3.384801601511038e-01 9.45577e-13 6.99574e-12 2 -8.422975545401897e-01 -8.422975545397630e-01 4.26770e-13 3.64297e-12 3 -2.085374175481390e-02 -2.085374175478820e-02 2.57017e-14 2.96202e-12 ----------------------------------------------------------------------------------------------------- 16 Yb 1 -9.646691313147751e-01 -9.646691313146929e-01 8.21565e-14 1.40599e-12 2 4.603397954446186e-01 4.603397954445211e-01 9.74776e-14 2.54108e-12 3 1.523644838279505e-01 1.523644838284171e-01 4.66654e-13 3.45124e-12 ----------------------------------------------------------------------------------------------------- 17 Yb 1 -4.766171954297844e-01 -4.766171954300027e-01 2.18325e-13 9.29756e-13 2 -4.120711167338130e-01 -4.120711167341761e-01 3.63154e-13 8.69693e-13 3 -7.620908179955689e-02 -7.620908179910033e-02 4.56565e-13 7.93948e-13 ----------------------------------------------------------------------------------------------------- 18 Yb 1 -2.345729711714102e+00 -2.345729711714406e+00 3.03313e-13 1.05040e-11 2 -4.420549468044536e-01 -4.420549468041566e-01 2.96985e-13 3.84082e-13 3 -1.612059628589407e+00 -1.612059628590926e+00 1.51879e-12 2.21378e-12 ----------------------------------------------------------------------------------------------------- 19 Yb 1 5.738570532912122e-01 5.738570532911825e-01 2.96430e-14 7.21423e-13 2 -1.528763709909451e+00 -1.528763709910793e+00 1.34182e-12 4.19331e-12 3 5.241524123255368e-01 5.241524123253697e-01 1.67089e-13 4.66183e-13 ----------------------------------------------------------------------------------------------------- 20 Yb 1 -1.011881303353634e+00 -1.011881303353314e+00 3.19966e-13 5.44897e-12 2 1.195506653370528e+00 1.195506653370623e+00 9.45910e-14 9.43245e-13 3 6.076341920724598e-01 6.076341920719966e-01 4.63185e-13 5.28533e-12 ----------------------------------------------------------------------------------------------------- 21 Yb 1 -1.710982930858917e+00 -1.710982930859604e+00 6.87228e-13 4.37916e-12 2 -1.009933333122636e+00 -1.009933333122587e+00 4.95159e-14 2.35878e-12 3 -8.630257508398362e-01 -8.630257508395580e-01 2.78222e-13 3.16946e-12 ----------------------------------------------------------------------------------------------------- 22 Yb 1 4.627469878861904e-01 4.627469878860391e-01 1.51323e-13 4.61209e-12 2 1.112261662697879e+00 1.112261662697950e+00 7.12763e-14 7.88924e-13 3 -7.143480837603819e-01 -7.143480837608686e-01 4.86611e-13 2.13241e-12 ----------------------------------------------------------------------------------------------------- 23 Yb 1 1.031876727684892e+00 1.031876727684237e+00 6.54810e-13 1.75948e-12 2 -7.690285658402699e-01 -7.690285658402475e-01 2.24265e-14 1.33538e-12 3 1.685948540470101e+00 1.685948540471827e+00 1.72595e-12 5.72653e-12 ----------------------------------------------------------------------------------------------------- 24 Yb 1 1.107095614439944e+00 1.107095614441206e+00 1.26121e-12 3.48952e-11 * 2 -3.022893434038978e-01 -3.022893434038339e-01 6.39488e-14 1.31589e-12 3 2.025053550414916e+00 2.025053550417776e+00 2.85949e-12 4.07940e-12 ----------------------------------------------------------------------------------------------------- 25 Yb 1 -1.101487268049614e+00 -1.101487268049304e+00 3.09530e-13 3.91687e-12 2 -7.047572099337185e-01 -7.047572099334563e-01 2.62235e-13 7.55085e-12 3 -3.319660220672921e-01 -3.319660220675243e-01 2.32203e-13 1.00925e-12 ----------------------------------------------------------------------------------------------------- 26 Yb 1 1.889016333446329e+00 1.889016333445455e+00 8.73301e-13 9.09561e-12 2 1.573516783484593e+00 1.573516783486327e+00 1.73395e-12 1.81832e-12 3 -2.824310976866712e+00 -2.824310976868829e+00 2.11653e-12 6.83098e-12 ----------------------------------------------------------------------------------------------------- 27 Yb 1 1.135710796859972e+00 1.135710796860409e+00 4.36540e-13 3.14193e-12 2 -2.738256889469449e+00 -2.738256889469401e+00 4.84057e-14 1.42077e-11 * 3 1.630051060687413e+00 1.630051060690161e+00 2.74869e-12 4.60987e-12 ----------------------------------------------------------------------------------------------------- 28 Yb 1 -2.754655041643023e+00 -2.754655041644698e+00 1.67466e-12 3.42837e-13 2 1.498668113049328e+00 1.498668113048163e+00 1.16440e-12 3.43103e-12 3 1.691683730640235e+00 1.691683730640329e+00 9.41469e-14 3.27538e-12 ----------------------------------------------------------------------------------------------------- 29 Yb 1 2.581413705225891e-01 2.581413705221603e-01 4.28768e-13 6.95999e-13 2 1.236212829423955e+00 1.236212829424163e+00 2.08278e-13 7.61058e-12 3 -1.463430764734352e+00 -1.463430764734673e+00 3.21076e-13 4.35685e-11 * ----------------------------------------------------------------------------------------------------- 30 Yb 1 2.060130545021471e-02 2.060130545036426e-02 1.49557e-13 3.64797e-12 2 -4.787298246945099e-02 -4.787298246936084e-02 9.01570e-14 2.05444e-12 3 3.887355706146981e-01 3.887355706149448e-01 2.46692e-13 9.46021e-13 ----------------------------------------------------------------------------------------------------- 31 Yb 1 1.226744249888832e+00 1.226744249889087e+00 2.54463e-13 6.71896e-11 * 2 6.868823305048555e-01 6.868823305049178e-01 6.22835e-14 9.61342e-13 3 8.185867808622385e-01 8.185867808622194e-01 1.90958e-14 1.21536e-12 ----------------------------------------------------------------------------------------------------- 32 Yb 1 5.281729537160293e-01 5.281729537160841e-01 5.47340e-14 4.35274e-12 2 3.109970003817448e-01 3.109970003820233e-01 2.78444e-13 1.14148e-12 3 3.308294403924043e-02 3.308294403949848e-02 2.58051e-13 6.18517e-12 ----------------------------------------------------------------------------------------------------- * 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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 2.63261e-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 = Zn | a0 = 3.3556346893310547 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -3.100145993171968e+00 -3.100145993171385e+00 5.82645e-13 3.59268e-13 2 -2.466836529195625e+00 -2.466836529197750e+00 2.12541e-12 5.85310e-13 3 -4.084153801955459e+00 -4.084153801956795e+00 1.33582e-12 1.87050e-11 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -3.016135420423262e+00 -3.016135420422718e+00 5.44453e-13 8.88623e-13 2 1.050520163193704e+01 1.050520163193836e+01 1.31450e-12 8.55191e-11 * 3 -4.709531952893328e+00 -4.709531952896063e+00 2.73470e-12 2.47455e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 3.110072865351677e+00 3.110072865352743e+00 1.06626e-12 1.70468e-11 2 -5.232851506571375e+00 -5.232851506571238e+00 1.36779e-13 4.16556e-12 3 3.449724833195212e+00 3.449724833195211e+00 4.44089e-16 3.71481e-12 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -3.786862868047515e+00 -3.786862868048053e+00 5.37792e-13 6.18172e-12 2 -1.330470037955595e+00 -1.330470037955203e+00 3.91465e-13 8.11795e-12 3 7.685546662176924e+00 7.685546662178414e+00 1.48948e-12 4.87610e-13 ----------------------------------------------------------------------------------------------------- 5 Zn 1 5.812125976738069e+00 5.812125976745201e+00 7.13207e-12 3.09690e-11 2 -6.710523607435010e+00 -6.710523607433488e+00 1.52234e-12 1.49649e-11 3 -3.591629248258632e-01 -3.591629248248834e-01 9.79772e-13 9.36362e-13 ----------------------------------------------------------------------------------------------------- 6 Zn 1 4.373263499605627e-01 4.373263499610465e-01 4.83780e-13 3.39206e-12 2 1.571776757880343e+00 1.571776757880633e+00 2.89990e-13 1.95066e-12 3 -4.794076518429301e-01 -4.794076518431217e-01 1.91624e-13 5.87175e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.257767676335744e-01 -4.257767676335931e-01 1.87073e-14 3.60756e-12 2 -2.440326712632963e-01 -2.440326712634109e-01 1.14520e-13 2.69759e-12 3 9.886519809768328e-01 9.886519809778513e-01 1.01852e-12 6.09779e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -4.882788463161648e+00 -4.882788463160152e+00 1.49658e-12 1.89262e-11 2 -5.463536014289240e+00 -5.463536014289455e+00 2.15827e-13 2.04103e-11 3 -1.294849962058791e+01 -1.294849962059282e+01 4.91163e-12 8.79687e-11 * ----------------------------------------------------------------------------------------------------- 9 Zn 1 3.745682482806600e-03 3.745682482800860e-03 5.74063e-15 8.95398e-13 2 3.712272705997639e+00 3.712272705999124e+00 1.48503e-12 2.68496e-12 3 -4.438999416335283e+00 -4.438999416335380e+00 9.76996e-14 4.10516e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.029790552398987e+00 -2.029790552397872e+00 1.11466e-12 1.18794e-12 2 1.702389488297315e+00 1.702389488298902e+00 1.58784e-12 4.18554e-12 3 -4.626531330245023e-01 -4.626531330238743e-01 6.28053e-13 3.26345e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 6.575663332417966e+00 6.575663332420628e+00 2.66187e-12 7.18270e-12 2 9.979404237416929e-01 9.979404237408279e-01 8.64975e-13 3.63343e-12 3 -6.665924218247009e+00 -6.665924218248677e+00 1.66800e-12 3.98881e-12 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -1.456096099021980e+00 -1.456096099022920e+00 9.39471e-13 7.26752e-13 2 6.971489169886362e+00 6.971489169877656e+00 8.70592e-12 4.85745e-12 3 -6.939308451174759e+00 -6.939308451182594e+00 7.83462e-12 6.52278e-12 ----------------------------------------------------------------------------------------------------- 13 Zn 1 1.929395646697873e+00 1.929395646699652e+00 1.77880e-12 4.67049e-12 2 -1.722545006499187e+00 -1.722545006499358e+00 1.71640e-13 6.75082e-12 3 3.265088107974832e-01 3.265088107973361e-01 1.47105e-13 8.61577e-12 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -3.762181011154984e-01 -3.762181011153112e-01 1.87184e-13 3.54727e-12 2 -3.626764144739095e-01 -3.626764144743911e-01 4.81670e-13 2.43983e-12 3 4.453649634065077e-01 4.453649634063564e-01 1.51268e-13 2.18714e-13 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.354996801390138e+00 1.354996801390872e+00 7.33635e-13 5.19318e-12 2 -5.153599239531284e+00 -5.153599239535342e+00 4.05898e-12 1.15605e-11 3 -6.681640547673842e+00 -6.681640547670184e+00 3.65841e-12 6.69065e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 3.837075851196432e+00 3.837075851196560e+00 1.28342e-13 3.41860e-12 2 1.396503899545420e+00 1.396503899545538e+00 1.18128e-13 2.10720e-12 3 -2.899666011238614e+00 -2.899666011239509e+00 8.94396e-13 1.38116e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -2.464338837809012e+00 -2.464338837809738e+00 7.26086e-13 1.27272e-11 2 -4.462504907781265e-02 -4.462504907766671e-02 1.45932e-13 1.94522e-12 3 2.247453412759715e+00 2.247453412759310e+00 4.04565e-13 6.66134e-13 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.075216645235367e-02 -2.075216645269078e-02 3.37105e-13 3.33435e-12 2 -3.923705338943993e+00 -3.923705338945063e+00 1.06981e-12 5.05418e-12 3 3.142121667276982e+00 3.142121667279558e+00 2.57572e-12 4.78106e-12 ----------------------------------------------------------------------------------------------------- 19 Zn 1 5.358083657180165e-01 5.358083657181334e-01 1.16906e-13 3.32179e-12 2 1.365074041635093e-01 1.365074041637294e-01 2.20102e-13 7.61696e-13 3 -2.162491043477479e-02 -2.162491043441505e-02 3.59743e-13 2.90973e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -2.924660721534572e+00 -2.924660721534073e+00 4.99156e-13 2.73914e-12 2 -2.501534784504669e+00 -2.501534784503195e+00 1.47393e-12 1.05351e-11 3 -3.058143886851856e-01 -3.058143886851712e-01 1.43219e-14 5.85032e-13 ----------------------------------------------------------------------------------------------------- 21 Zn 1 9.311326360609026e-01 9.311326360612107e-01 3.08087e-13 3.47489e-12 2 -7.650984974894798e-01 -7.650984974890023e-01 4.77507e-13 6.18827e-12 3 1.574421077363664e+00 1.574421077363209e+00 4.54303e-13 3.95639e-12 ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.492154022376062e+01 1.492154022375671e+01 3.91154e-12 8.30465e-11 * 2 -1.053169416252368e+01 -1.053169416252451e+01 8.31335e-13 2.42419e-11 3 3.464240854054437e+00 3.464240854053283e+00 1.15419e-12 8.82316e-12 ----------------------------------------------------------------------------------------------------- 23 Zn 1 2.501272714219073e-02 2.501272714221152e-02 2.07924e-14 4.45896e-12 2 -2.469686944361034e-01 -2.469686944362496e-01 1.46161e-13 4.96633e-12 3 -2.180616234416122e-01 -2.180616234414864e-01 1.25761e-13 1.05366e-11 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -3.231742174209851e+00 -3.231742174209352e+00 4.98712e-13 7.00773e-12 2 -1.395773364457630e+00 -1.395773364457262e+00 3.67928e-13 5.92060e-12 3 3.492923678086440e+00 3.492923678089269e+00 2.82929e-12 7.58504e-12 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -4.604052830261117e+00 -4.604052830260618e+00 4.99156e-13 5.90398e-10 * 2 -5.838159165834944e+00 -5.838159165831265e+00 3.67884e-12 3.33329e-10 * 3 1.046529643572846e+01 1.046529643572876e+01 3.01981e-13 1.99538e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -3.021241924991600e+00 -3.021241925002823e+00 1.12221e-11 1.70708e-11 2 1.697267413996212e+00 1.697267413999529e+00 3.31690e-12 8.87934e-12 3 8.296155373134484e-01 8.296155373116951e-01 1.75326e-12 4.07030e-12 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.024312464509442e+00 3.024312464507662e+00 1.78035e-12 1.91243e-10 * 2 1.284901267166875e+00 1.284901267166588e+00 2.86882e-13 1.43463e-12 3 6.522260819290043e-01 6.522260819292872e-01 2.82885e-13 6.12177e-13 ----------------------------------------------------------------------------------------------------- 28 Zn 1 5.982744814546848e-02 5.982744814539254e-02 7.59462e-14 8.08020e-13 2 1.457273179671934e-01 1.457273179672800e-01 8.65696e-14 2.34546e-12 3 1.122768116778366e-01 1.122768116776889e-01 1.47743e-13 1.07658e-12 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.001038610574804e+01 -1.001038610574054e+01 7.50155e-12 5.94191e-12 2 1.645495247781640e+01 1.645495247781100e+01 5.40012e-12 6.81766e-12 3 4.811106829372879e+00 4.811106829373386e+00 5.06262e-13 2.10987e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 3.709186012805940e-02 3.709186012934833e-02 1.28893e-12 9.64936e-13 2 7.359385425147513e+00 7.359385425149908e+00 2.39453e-12 5.16209e-12 3 4.838073880247073e+00 4.838073880248062e+00 9.88543e-13 2.74269e-12 ----------------------------------------------------------------------------------------------------- 31 Zn 1 7.954226296385352e+00 7.954226296385513e+00 1.60760e-13 5.93143e-11 * 2 -5.156434010578133e+00 -5.156434010578875e+00 7.41629e-13 4.13927e-11 * 3 1.235583183890501e+00 1.235583183890620e+00 1.19460e-13 7.84039e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -5.198365502104598e+00 -5.198365502107008e+00 2.41052e-12 3.79492e-11 * 2 5.154748711517447e+00 5.154748711517555e+00 1.07470e-13 1.29292e-11 3 1.453311952107673e+00 1.453311952107407e+00 2.66231e-13 1.09017e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 3.47496e-11 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 = Zr | a0 = 4.813423156738281 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 -8.295733097357021e-01 -8.295733097358458e-01 1.43663e-13 3.62377e-12 2 4.061224685517302e+00 4.061224685516332e+00 9.69891e-13 3.84119e-11 3 -5.850137057856927e-01 -5.850137057840653e-01 1.62736e-12 1.36721e-11 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -1.906994513044021e+01 -1.906994513043318e+01 7.03437e-12 9.12159e-11 2 2.300256205622636e+01 2.300256205622028e+01 6.07869e-12 1.48759e-10 3 -2.218019120442302e+01 -2.218019120441916e+01 3.86180e-12 2.03759e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 1.972659611203790e+01 1.972659611202707e+01 1.08322e-11 3.28519e-11 2 -1.437621602771626e+01 -1.437621602771806e+01 1.80300e-12 3.98082e-11 3 4.412300436168738e+00 4.412300436167837e+00 9.00613e-13 1.54762e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -6.967754336730517e+00 -6.967754336731428e+00 9.11271e-13 2.71250e-12 2 7.030413890343008e+00 7.030413890343415e+00 4.07674e-13 1.75868e-11 3 -1.437391568524229e+01 -1.437391568524441e+01 2.11919e-12 1.08983e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.754242955648411e+01 -1.754242955647551e+01 8.60112e-12 4.32081e-11 2 -2.558225582481954e+01 -2.558225582482845e+01 8.91021e-12 5.56604e-11 3 -8.928021999894540e+00 -8.928021999894780e+00 2.39808e-13 5.04663e-12 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.904306900564091e+01 1.904306900563721e+01 3.69837e-12 5.56923e-11 2 1.159514005547500e+01 1.159514005547509e+01 8.88178e-14 7.99147e-11 3 -2.675328691863764e+00 -2.675328691862228e+00 1.53566e-12 5.46563e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 9.859858423645116e+00 9.859858423639235e+00 5.88152e-12 2.01048e-11 2 1.292112621715472e+00 1.292112621712484e+00 2.98828e-12 3.39968e-11 3 1.091264271556797e+01 1.091264271556985e+01 1.87939e-12 2.20197e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 3.990199584201498e+01 3.990199584200867e+01 6.30962e-12 1.50493e-11 2 -5.434456931054314e+01 -5.434456931054365e+01 5.11591e-13 1.49761e-10 3 -4.582474048196472e+01 -4.582474048194216e+01 2.25668e-11 1.43608e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 -1.172404026074664e+01 -1.172404026074930e+01 2.65921e-12 5.34897e-11 2 -9.567239454370641e+00 -9.567239454378514e+00 7.87281e-12 1.83782e-11 3 -7.488051943375122e+00 -7.488051943367353e+00 7.76890e-12 2.73879e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 1.559685212699540e+01 1.559685212697835e+01 1.70477e-11 2.65743e-11 2 3.811457587296968e+01 3.811457587296434e+01 5.34328e-12 2.29228e-10 3 -3.888602651493429e+01 -3.888602651494215e+01 7.85860e-12 4.47002e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -2.478241406188889e+01 -2.478241406185245e+01 3.64437e-11 1.40712e-10 2 -2.855804253899220e+01 -2.855804253900841e+01 1.62110e-11 1.23073e-10 3 2.607654485041490e+01 2.607654485043249e+01 1.75859e-11 1.54483e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -1.932147355063240e+01 -1.932147355064583e+01 1.34293e-11 4.69846e-11 2 9.527136249623293e-01 9.527136249677042e-01 5.37492e-12 7.95085e-11 3 8.670007790046236e+00 8.670007790070605e+00 2.43681e-11 8.65175e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 7.088691191184716e+00 7.088691191182246e+00 2.47002e-12 4.89288e-09 * 2 5.700254553966848e-01 5.700254553941895e-01 2.49534e-12 1.43485e-11 3 -1.316099860313943e+01 -1.316099860313866e+01 7.63833e-13 5.02300e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -3.431834286581885e+00 -3.431834286577911e+00 3.97327e-12 1.75295e-11 2 -3.431176145490184e+00 -3.431176145474008e+00 1.61764e-11 5.17431e-11 3 3.928109941458211e+00 3.928109941452178e+00 6.03340e-12 1.64588e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.463846110900256e+01 1.463846110900353e+01 9.69891e-13 7.65024e-11 2 8.227172858602904e+00 8.227172858596377e+00 6.52634e-12 1.09738e-10 3 1.325008583553841e+00 1.325008583552651e+00 1.18994e-12 3.34905e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 4.738757520728316e+01 4.738757520730873e+01 2.55724e-11 5.98277e-11 2 1.363899277821297e+01 1.363899277820627e+01 6.70575e-12 3.84066e-11 3 -3.188757459563517e+01 -3.188757459565029e+01 1.51239e-11 6.16254e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -1.714116443137672e+01 -1.714116443135175e+01 2.49649e-11 9.83427e-11 2 -1.170886763526147e+01 -1.170886763526212e+01 6.48370e-13 2.08065e-11 3 2.493845687015327e+01 2.493845687015328e+01 1.06581e-14 6.76224e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.164320638967716e+01 -1.164320638968693e+01 9.76996e-12 2.28066e-11 2 -1.361092097828785e+01 -1.361092097828557e+01 2.27907e-12 6.38636e-11 3 3.175406424659849e+01 3.175406424650945e+01 8.90381e-11 1.14448e-09 * ----------------------------------------------------------------------------------------------------- 19 Zr 1 -1.188924493935932e+01 -1.188924493936815e+01 8.82849e-12 1.42981e-10 2 3.663552542218390e-01 3.663552542257242e-01 3.88528e-12 1.97531e-11 3 9.895326040675066e+00 9.895326040678645e+00 3.57936e-12 8.30109e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -5.569530264173326e+00 -5.569530264166738e+00 6.58851e-12 7.98135e-11 2 -8.466415064508009e+00 -8.466415064505531e+00 2.47802e-12 2.08846e-11 3 -1.949375968535872e+00 -1.949375968534619e+00 1.25300e-12 5.55416e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 4.998046926053568e+00 4.998046926073738e+00 2.01705e-11 3.00413e-10 2 -3.150021283111219e+01 -3.150021283109955e+01 1.26406e-11 3.81419e-11 3 -3.674965772627392e+01 -3.674965772629941e+01 2.54943e-11 3.05960e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 2.251673089227086e+01 2.251673089228725e+01 1.63887e-11 4.17870e-11 2 1.551076357569431e+01 1.551076357568761e+01 6.70575e-12 1.76907e-11 3 -3.585902682918444e+01 -3.585902682921557e+01 3.11289e-11 1.99961e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 7.933704735069955e-01 7.933704735041962e-01 2.79932e-12 3.25291e-11 2 -1.288830197800312e+01 -1.288830197801627e+01 1.31593e-11 8.74678e-12 3 9.487044615994078e+00 9.487044615990541e+00 3.53673e-12 2.84395e-12 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -2.859510675754218e+01 -2.859510675754190e+01 2.87770e-13 8.96279e-11 2 1.983767908513373e+01 1.983767908513457e+01 8.45546e-13 2.87130e-11 3 4.192103801303428e+01 4.192103801301384e+01 2.04352e-11 7.96376e-11 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -2.953401622336697e+01 -2.953401622337450e+01 7.52820e-12 7.74598e-11 2 1.438173684215778e+01 1.438173684217706e+01 1.92806e-11 1.38581e-10 3 -1.958568485485511e+01 -1.958568485484266e+01 1.24452e-11 3.91793e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -3.211782452600021e+01 -3.211782452602017e+01 1.99591e-11 1.08216e-11 2 1.075004347273297e+01 1.075004347273280e+01 1.63425e-13 6.76241e-11 3 4.938276143944950e+01 4.938276143946832e+01 1.88152e-11 9.03803e-10 * ----------------------------------------------------------------------------------------------------- 27 Zr 1 2.885938602122150e+01 2.885938602122383e+01 2.33769e-12 3.19442e-10 2 5.510219363483441e+00 5.510219363480748e+00 2.69296e-12 1.38050e-10 3 1.566984899784371e+01 1.566984899784559e+01 1.88116e-12 2.53557e-11 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.574709995616736e+00 1.574709995627890e+00 1.11540e-11 2.13294e-11 2 4.902109598851936e-02 4.902109598447253e-02 4.04683e-12 6.47299e-11 3 -2.907087358352945e+00 -2.907087358346280e+00 6.66578e-12 1.02634e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 8.178148385063484e+00 8.178148385066310e+00 2.82618e-12 1.36996e-10 2 3.416682267382325e+01 3.416682267385216e+01 2.89120e-11 1.54955e-10 3 4.445437566370091e+01 4.445437566369192e+01 8.98837e-12 5.54721e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.553467969239214e+01 1.553467969239134e+01 7.99361e-13 3.71525e-11 2 6.403277257862441e-01 6.403277258003968e-01 1.41527e-11 9.59082e-11 3 -2.087595836871714e+01 -2.087595836869263e+01 2.45102e-11 4.76383e-11 ----------------------------------------------------------------------------------------------------- 31 Zr 1 6.914533662156220e+00 6.914533662144060e+00 1.21601e-11 1.26726e-10 2 3.573441120112921e+00 3.573441120095232e+00 1.76894e-11 7.91602e-11 3 6.258961592176936e+00 6.258961592181985e+00 5.04841e-12 2.63745e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -2.245314704134996e+01 -2.245314704131889e+01 3.10756e-11 3.67077e-10 * 2 7.628736805478975e-01 7.628736805477920e-01 1.05471e-13 1.10959e-11 3 1.483016273534134e+01 1.483016273532169e+01 1.96518e-11 3.92681e-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 = 2: |F_model - F_numer| error = ----------------------- = 8.25529e-11 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 = user01 | a0 = 1.5436792373657227 | (Configuration in file "config-user01.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user01 1 -9.508754655944412e+01 -9.508754655942957e+01 1.45519e-11 1.95314e-10 2 -2.994361936272475e+01 -2.994361936275238e+01 2.76259e-11 3.94355e-10 3 -8.300581680738074e+01 -8.300581680720364e+01 1.77096e-10 4.18083e-10 ----------------------------------------------------------------------------------------------------- 2 user01 1 1.559308206621002e+03 1.559308206621154e+03 1.51886e-10 1.15826e-08 2 -9.898987982541034e+02 -9.898987982555115e+02 1.40801e-09 1.80796e-09 3 -1.974872073139775e+03 -1.974872073141808e+03 2.03295e-09 9.04129e-09 ----------------------------------------------------------------------------------------------------- 3 user01 1 2.916164802902113e+01 2.916164802899221e+01 2.89191e-11 3.65517e-10 2 -5.398741844584278e+01 -5.398741844581000e+01 3.27773e-11 7.99830e-10 3 9.139289563748586e+01 9.139289563749996e+01 1.40972e-11 1.89075e-10 ----------------------------------------------------------------------------------------------------- 4 user01 1 -2.859417790378750e+03 -2.859417790378801e+03 5.04770e-11 2.88746e-08 * 2 -3.796678605383049e+03 -3.796678605381755e+03 1.29376e-09 1.40035e-08 3 -4.888205924105864e+03 -4.888205924106657e+03 7.93079e-10 4.11237e-08 * ----------------------------------------------------------------------------------------------------- 5 user01 1 -2.049691839113551e+02 -2.049691839112931e+02 6.19877e-11 6.62027e-10 2 -1.740326699614805e+02 -1.740326699615306e+02 5.01075e-11 5.50585e-10 3 -2.724147421268955e+02 -2.724147421270551e+02 1.59616e-10 9.46216e-10 ----------------------------------------------------------------------------------------------------- 6 user01 1 7.664626605953862e+01 7.664626605944756e+01 9.10632e-11 5.23215e-10 2 -3.403754574822994e+02 -3.403754574823004e+02 9.66338e-13 2.20928e-09 3 -3.065189351447769e+02 -3.065189351446857e+02 9.12337e-11 4.56225e-10 ----------------------------------------------------------------------------------------------------- 7 user01 1 2.604621250587129e+03 2.604621250589064e+03 1.93495e-09 5.12910e-09 2 -2.559542085364125e+03 -2.559542085365701e+03 1.57570e-09 7.39146e-09 3 -2.687171574895988e+03 -2.687171574896223e+03 2.35104e-10 2.11999e-08 * ----------------------------------------------------------------------------------------------------- 8 user01 1 -2.923699945827073e+03 -2.923699945824245e+03 2.82853e-09 6.10589e-09 2 2.111310148076592e+03 2.111310148076793e+03 2.00998e-10 6.33554e-09 3 9.586194571390498e+02 9.586194571388079e+02 2.41926e-10 4.71414e-09 ----------------------------------------------------------------------------------------------------- 9 user01 1 -2.477795563559243e+03 -2.477795563558940e+03 3.02862e-10 1.90253e-08 * 2 -6.906846644558024e+02 -6.906846644564138e+02 6.11408e-10 2.30932e-09 3 -3.033168104945517e+03 -3.033168104946386e+03 8.68567e-10 8.82392e-09 ----------------------------------------------------------------------------------------------------- 10 user01 1 9.892492973705497e+02 9.892492973715374e+02 9.87711e-10 2.30932e-09 2 1.397126984575496e+03 1.397126984575294e+03 2.01908e-10 2.78260e-09 3 1.724436188184274e+01 1.724436188171146e+01 1.31280e-10 1.03667e-09 ----------------------------------------------------------------------------------------------------- 11 user01 1 1.320636841148281e+03 1.320636841147923e+03 3.57659e-10 1.81444e-10 2 4.931317124353154e+02 4.931317124354306e+02 1.15222e-10 5.14387e-09 3 3.165575967529435e+03 3.165575967530210e+03 7.74435e-10 8.94352e-09 ----------------------------------------------------------------------------------------------------- 12 user01 1 -3.664523120234683e+01 -3.664523120244295e+01 9.61222e-11 4.10523e-10 2 4.695298453401963e+01 4.695298453406595e+01 4.63203e-11 3.10116e-10 3 2.603415241673707e+01 2.603415241680396e+01 6.68869e-11 3.32563e-09 ----------------------------------------------------------------------------------------------------- 13 user01 1 4.476509863632609e+02 4.476509863635517e+02 2.90868e-10 5.31719e-09 2 -7.869554960762154e+00 -7.869554960777914e+00 1.57598e-11 5.54619e-10 3 -2.386913794933179e+02 -2.386913794930564e+02 2.61451e-10 1.10251e-09 ----------------------------------------------------------------------------------------------------- 14 user01 1 -2.019799913249932e+00 -2.019799913199428e+00 5.05045e-11 4.71970e-10 2 1.849087398273070e+01 1.849087398210134e+01 6.29353e-10 3.02803e-09 3 -6.524860838697988e+00 -6.524860838980493e+00 2.82505e-10 1.45986e-09 ----------------------------------------------------------------------------------------------------- 15 user01 1 -5.147523656118037e+01 -5.147523656101055e+01 1.69820e-10 1.78724e-09 2 3.911119416656585e+02 3.911119416656312e+02 2.73985e-11 3.22882e-09 3 2.618292880542331e+02 2.618292880542149e+02 1.82467e-11 1.75987e-09 ----------------------------------------------------------------------------------------------------- 16 user01 1 -3.704981396637506e+03 -3.704981396639082e+03 1.57615e-09 1.16697e-08 2 -1.851167278489444e+02 -1.851167278489008e+02 4.36842e-11 6.09941e-09 3 -1.572680842791085e+03 -1.572680842791945e+03 8.59927e-10 4.37763e-09 ----------------------------------------------------------------------------------------------------- 17 user01 1 4.248273545282705e+00 4.248273545271541e+00 1.11635e-11 9.47935e-11 2 4.072026306377891e+00 4.072026306334710e+00 4.31815e-11 9.40221e-10 3 -1.129440049604093e+00 -1.129440049651153e+00 4.70599e-11 7.44453e-10 ----------------------------------------------------------------------------------------------------- 18 user01 1 2.499276513967355e+03 2.499276513968210e+03 8.55380e-10 2.31976e-08 * 2 -1.533253039658137e+03 -1.533253039656489e+03 1.64800e-09 7.25413e-09 3 9.558133244928086e+02 9.558133244926414e+02 1.67233e-10 1.87026e-09 ----------------------------------------------------------------------------------------------------- 19 user01 1 -1.169729613848006e+03 -1.169729613848262e+03 2.56478e-10 1.04751e-09 2 5.711120900696400e+02 5.711120900695086e+02 1.31422e-10 2.43847e-09 3 1.683107152661088e+03 1.683107152662314e+03 1.22623e-09 2.90515e-09 ----------------------------------------------------------------------------------------------------- 20 user01 1 -9.618585667597946e+00 -9.618585667390063e+00 2.07883e-10 1.55575e-09 2 -1.405206048136664e+01 -1.405206048140045e+01 3.38112e-11 6.56325e-10 3 -5.684436769711609e+00 -5.684436769597217e+00 1.14392e-10 1.20374e-09 ----------------------------------------------------------------------------------------------------- 21 user01 1 9.978334398069344e+02 9.978334398070145e+02 8.01492e-11 2.04966e-09 2 -5.538852001411709e+02 -5.538852001416089e+02 4.38035e-10 1.48771e-09 3 -1.824338192741325e+03 -1.824338192741931e+03 6.05723e-10 7.03881e-09 ----------------------------------------------------------------------------------------------------- 22 user01 1 6.256630051593335e+02 6.256630051595512e+02 2.17710e-10 6.29825e-10 2 6.025679517070658e+02 6.025679517074982e+02 4.32351e-10 4.31442e-10 3 2.063045102859784e+03 2.063045102860975e+03 1.19053e-09 2.33981e-08 * ----------------------------------------------------------------------------------------------------- 23 user01 1 1.531415919846198e+02 1.531415919847167e+02 9.68896e-11 4.59997e-09 2 -1.330975913904976e+01 -1.330975913890537e+01 1.44398e-10 1.22028e-09 3 1.409270294631936e+02 1.409270294630162e+02 1.77465e-10 1.96883e-09 ----------------------------------------------------------------------------------------------------- 24 user01 1 -4.585438226837947e+01 -4.585438226831958e+01 5.98916e-11 7.51804e-10 2 -2.818599170564732e+01 -2.818599170562191e+01 2.54126e-11 2.12599e-09 3 3.223474088075466e+01 3.223474088067916e+01 7.54952e-11 1.42668e-09 ----------------------------------------------------------------------------------------------------- 25 user01 1 -1.479161016482166e+03 -1.479161016482125e+03 4.16094e-11 4.42196e-09 2 5.139241953155932e+03 5.139241953151669e+03 4.26280e-09 2.16340e-07 * 3 5.989553713016927e+03 5.989553713014983e+03 1.94359e-09 7.68614e-09 ----------------------------------------------------------------------------------------------------- 26 user01 1 2.185590983488803e+02 2.185590983492464e+02 3.66100e-10 1.39846e-09 2 4.184534448742604e+02 4.184534448742434e+02 1.69962e-11 2.48065e-10 3 -4.486635453583020e+02 -4.486635453577899e+02 5.12102e-10 2.52777e-09 ----------------------------------------------------------------------------------------------------- 27 user01 1 -8.531628185982489e+00 -8.531628186151199e+00 1.68709e-10 9.76872e-11 2 -5.969353879701232e+02 -5.969353879698328e+02 2.90356e-10 2.13561e-09 3 3.624139586067180e+02 3.624139586064996e+02 2.18392e-10 5.97026e-10 ----------------------------------------------------------------------------------------------------- 28 user01 1 -2.205757769800998e+02 -2.205757769802479e+02 1.48077e-10 3.24988e-09 2 1.803488123001966e+02 1.803488122999581e+02 2.38487e-10 9.96693e-10 3 5.068973414671824e+01 5.068973414660002e+01 1.18220e-10 4.50655e-10 ----------------------------------------------------------------------------------------------------- 29 user01 1 -3.828525990677635e+02 -3.828525990678261e+02 6.25846e-11 9.98585e-09 2 1.093857748301208e+01 1.093857748335154e+01 3.39456e-10 8.17431e-10 3 -1.217953200982835e+02 -1.217953200983161e+02 3.26423e-11 2.61346e-09 ----------------------------------------------------------------------------------------------------- 30 user01 1 3.778798583218292e+03 3.778798583220900e+03 2.60798e-09 4.04179e-09 2 3.120210284652485e+02 3.120210284663872e+02 1.13869e-09 3.61052e-09 3 1.422995163528082e+03 1.422995163528169e+03 8.66294e-11 1.40517e-09 ----------------------------------------------------------------------------------------------------- 31 user01 1 3.698738816044486e+02 3.698738816044365e+02 1.21076e-11 1.92085e-09 2 -1.896693769744556e+02 -1.896693769744393e+02 1.63141e-11 1.24572e-09 3 1.339259499422563e+02 1.339259499424409e+02 1.84571e-10 7.75202e-10 ----------------------------------------------------------------------------------------------------- 32 user01 1 -2.253586763784829e+00 -2.253586763684614e+00 1.00215e-10 1.10303e-08 2 6.053988795753764e+01 6.053988795751687e+01 2.07763e-11 7.46255e-09 3 1.094631970494144e+02 1.094631970491952e+02 2.19174e-10 1.42379e-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 = ----------------------- = 4.44689e-11 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 = user02 | a0 = 1.5436792373657227 | (Configuration in file "config-user02.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user02 1 -9.932978295401636e+00 -9.932978295371539e+00 3.00968e-11 1.99913e-09 2 5.499921347489202e+00 5.499921347437698e+00 5.15046e-11 1.22202e-09 3 -1.025159173656411e+01 -1.025159173654572e+01 1.83853e-11 2.38092e-10 ----------------------------------------------------------------------------------------------------- 2 user02 1 -3.672823499939132e+03 -3.672823499945176e+03 6.04450e-09 1.06161e-08 2 -1.943775452856810e+03 -1.943775452858613e+03 1.80353e-09 1.45201e-09 3 -7.676382057568158e+03 -7.676382057581671e+03 1.35124e-08 7.41029e-08 * ----------------------------------------------------------------------------------------------------- 3 user02 1 -1.961209721454240e+02 -1.961209721453701e+02 5.38591e-11 3.82437e-09 2 -3.304605914691103e+03 -3.304605914688700e+03 2.40289e-09 1.49057e-08 3 -4.053473412321503e+03 -4.053473412321184e+03 3.18778e-10 3.55976e-09 ----------------------------------------------------------------------------------------------------- 4 user02 1 -5.250343050967991e+01 -5.250343050959449e+01 8.54214e-11 7.38254e-11 2 -1.142798336289553e+02 -1.142798336285808e+02 3.74442e-10 1.31142e-09 3 -1.893513117552164e+02 -1.893513117552215e+02 5.11591e-12 4.43350e-10 ----------------------------------------------------------------------------------------------------- 5 user02 1 -3.470539466104510e+02 -3.470539466103974e+02 5.36602e-11 1.74225e-10 2 -2.215441727416884e+02 -2.215441727416074e+02 8.10019e-11 2.41954e-10 3 -3.513203291997715e+02 -3.513203291996854e+02 8.60609e-11 1.41387e-09 ----------------------------------------------------------------------------------------------------- 6 user02 1 4.541457211152412e+01 4.541457211152478e+01 6.60805e-13 6.52555e-10 2 1.029663500283171e+02 1.029663500281742e+02 1.42904e-10 5.59467e-10 3 -3.527627693978405e+02 -3.527627693982681e+02 4.27519e-10 1.74595e-09 ----------------------------------------------------------------------------------------------------- 7 user02 1 3.305125138312044e+02 3.305125138311432e+02 6.12204e-11 1.89368e-09 2 -7.360918495340614e+01 -7.360918495327681e+01 1.29333e-10 2.03308e-09 3 6.382729252705871e+02 6.382729252705371e+02 4.99085e-11 1.00874e-09 ----------------------------------------------------------------------------------------------------- 8 user02 1 7.483249983701946e+03 7.483249983703558e+03 1.61253e-09 3.02953e-09 2 -6.954369636657991e+03 -6.954369636661695e+03 3.70437e-09 1.95205e-08 3 9.844654638727110e+02 9.844654638720688e+02 6.42217e-10 1.40983e-08 ----------------------------------------------------------------------------------------------------- 9 user02 1 6.629924924103349e+00 6.629924924027481e+00 7.58682e-11 4.78910e-10 2 -1.269803164626719e-01 -1.269803165028822e-01 4.02103e-11 6.27996e-10 3 6.456079232664050e+00 6.456079232628996e+00 3.50537e-11 3.70722e-10 ----------------------------------------------------------------------------------------------------- 10 user02 1 -6.418624240051860e+03 -6.418624240056947e+03 5.08680e-09 4.75184e-08 * 2 2.041156231300332e+03 2.041156231300430e+03 9.77707e-11 5.83441e-09 3 4.310636056483063e+02 4.310636056485631e+02 2.56762e-10 3.13702e-09 ----------------------------------------------------------------------------------------------------- 11 user02 1 -1.205080118110422e+04 -1.205080118110925e+04 5.02405e-09 6.78483e-09 2 5.964976253150636e+03 5.964976253149681e+03 9.54969e-10 6.10362e-08 * 3 -2.039261781529173e+04 -2.039261781530008e+04 8.35280e-09 2.21866e-07 * ----------------------------------------------------------------------------------------------------- 12 user02 1 -2.273809958633342e+02 -2.273809958631115e+02 2.22713e-10 3.85768e-09 2 5.177693375280910e+01 5.177693375280911e+01 7.10543e-15 1.30564e-09 3 -7.703117203641246e+01 -7.703117203598910e+01 4.23356e-10 1.44576e-09 ----------------------------------------------------------------------------------------------------- 13 user02 1 -1.823907543554573e+02 -1.823907543550702e+02 3.87132e-10 4.66849e-09 2 -9.721783254073260e+02 -9.721783254075775e+02 2.51475e-10 1.45383e-09 3 -8.658809176372091e+02 -8.658809176368608e+02 3.48336e-10 6.10157e-10 ----------------------------------------------------------------------------------------------------- 14 user02 1 2.436729060094296e+01 2.436729060049120e+01 4.51767e-10 2.38558e-09 2 6.935450504199842e+02 6.935450504205731e+02 5.88898e-10 7.41318e-09 3 -4.643738296675486e+02 -4.643738296675268e+02 2.18279e-11 4.38774e-10 ----------------------------------------------------------------------------------------------------- 15 user02 1 5.038244529850387e+01 5.038244529820503e+01 2.98840e-10 3.89918e-09 2 -5.572123530178562e+02 -5.572123530184516e+02 5.95378e-10 1.07946e-09 3 5.076561119288200e+02 5.076561119288962e+02 7.62270e-11 2.45410e-09 ----------------------------------------------------------------------------------------------------- 16 user02 1 6.542832627171479e+03 6.542832627177666e+03 6.18729e-09 8.58490e-08 * 2 -1.047831111674948e+03 -1.047831111674928e+03 1.95541e-11 2.60093e-09 3 4.241971426995544e+02 4.241971426989884e+02 5.66047e-10 2.99258e-09 ----------------------------------------------------------------------------------------------------- 17 user02 1 -1.336810201950703e+03 -1.336810201950726e+03 2.36469e-11 4.00519e-09 2 -8.825290107281191e+01 -8.825290107276585e+01 4.60574e-11 4.82625e-09 3 1.193684107589432e+03 1.193684107589329e+03 1.03000e-10 1.94473e-09 ----------------------------------------------------------------------------------------------------- 18 user02 1 -3.659301658723065e+03 -3.659301658722397e+03 6.67114e-10 3.04763e-08 * 2 1.028779461038726e+04 1.028779461038914e+04 1.87720e-09 1.65583e-08 3 -3.955313432508708e+03 -3.955313432506532e+03 2.17597e-09 2.89360e-08 * ----------------------------------------------------------------------------------------------------- 19 user02 1 -1.084349816464179e+04 -1.084349816465825e+04 1.64564e-08 1.46156e-08 2 8.386223491019300e+03 8.386223491026010e+03 6.71025e-09 9.24847e-08 * 3 1.912224177619232e+04 1.912224177619330e+04 9.82254e-10 1.95061e-07 * ----------------------------------------------------------------------------------------------------- 20 user02 1 -7.363896005566902e+01 -7.363896005551965e+01 1.49370e-10 1.85688e-09 2 -4.723513486208954e+03 -4.723513486208673e+03 2.81034e-10 7.62066e-09 3 4.484169712763228e+03 4.484169712763523e+03 2.94676e-10 1.02991e-08 ----------------------------------------------------------------------------------------------------- 21 user02 1 1.573537287458013e+04 1.573537287458068e+04 5.49335e-10 5.83132e-08 * 2 -1.548627241607047e+04 -1.548627241606696e+04 3.50701e-09 1.30858e-08 3 -1.227412319394558e+04 -1.227412319394592e+04 3.47427e-10 6.92125e-09 ----------------------------------------------------------------------------------------------------- 22 user02 1 3.148915820194471e+01 3.148915820246288e+01 5.18170e-10 1.43644e-09 2 1.091065590439182e+02 1.091065590452978e+02 1.37956e-09 1.89779e-09 3 -6.102962331626266e+01 -6.102962331614167e+01 1.20991e-10 1.57677e-09 ----------------------------------------------------------------------------------------------------- 23 user02 1 3.656942228200153e+02 3.656942228195719e+02 4.43436e-10 3.46131e-09 2 -2.952689191781812e+02 -2.952689191769642e+02 1.21702e-09 1.21742e-09 3 -2.719033724509961e+02 -2.719033724508418e+02 1.54330e-10 2.38856e-09 ----------------------------------------------------------------------------------------------------- 24 user02 1 -2.089670306144581e+02 -2.089670306141701e+02 2.87997e-10 1.42109e-09 2 2.526837964853748e+02 2.526837964854807e+02 1.05871e-10 3.38531e-10 3 4.191408513254781e+02 4.191408513260594e+02 5.81224e-10 5.26848e-09 ----------------------------------------------------------------------------------------------------- 25 user02 1 -5.820497429782857e+00 -5.820497429080021e+00 7.02836e-10 1.84934e-09 2 4.763697590137463e+03 4.763697590137020e+03 4.42924e-10 4.90672e-09 3 -4.449302650817961e+03 -4.449302650816120e+03 1.84082e-09 9.66247e-09 ----------------------------------------------------------------------------------------------------- 26 user02 1 2.157827808452584e+02 2.157827808453297e+02 7.12532e-11 7.13251e-09 2 -4.919800937269520e+01 -4.919800937275906e+01 6.38636e-11 2.90139e-09 3 1.231016162660102e+02 1.231016162660247e+02 1.44951e-11 4.59330e-09 ----------------------------------------------------------------------------------------------------- 27 user02 1 8.987828413423634e+01 8.987828413386285e+01 3.73490e-10 2.66860e-09 2 7.910515535570431e+01 7.910515535570595e+01 1.63425e-12 1.63677e-08 3 1.090893387821385e+02 1.090893387823562e+02 2.17725e-10 7.22640e-09 ----------------------------------------------------------------------------------------------------- 28 user02 1 -5.866989468595500e+00 -5.866989468627950e+00 3.24496e-11 7.62590e-10 2 6.846031025144857e+00 6.846031024907665e+00 2.37192e-10 4.77594e-09 3 -6.036434754160920e+00 -6.036434754122200e+00 3.87201e-11 1.75997e-09 ----------------------------------------------------------------------------------------------------- 29 user02 1 8.345895347417576e+03 8.345895347416343e+03 1.23327e-09 9.58953e-08 * 2 3.064433098545513e+03 3.064433098544047e+03 1.46611e-09 3.65967e-08 * 3 2.701059753672261e+04 2.701059753671316e+04 9.44783e-09 1.75434e-07 * ----------------------------------------------------------------------------------------------------- 30 user02 1 -6.196603864213674e+00 -6.196603864065741e+00 1.47932e-10 5.85123e-09 2 -8.087859409745052e+00 -8.087859409767526e+00 2.24745e-11 1.44177e-09 3 -2.306784686689149e+00 -2.306784686738914e+00 4.97651e-11 2.36687e-09 ----------------------------------------------------------------------------------------------------- 31 user02 1 1.724966734504398e+02 1.724966734511249e+02 6.85105e-10 5.78441e-09 2 -1.437638761014722e+02 -1.437638761007589e+02 7.13385e-10 3.72717e-09 3 -3.058254783704305e+01 -3.058254783692594e+01 1.17112e-10 1.40430e-09 ----------------------------------------------------------------------------------------------------- 32 user02 1 -1.422665934660694e+02 -1.422665934661446e+02 7.52038e-11 6.59185e-10 2 1.740793613616296e+02 1.740793613607646e+02 8.64958e-10 3.35865e-09 3 2.990697863548260e+01 2.990697863547856e+01 4.03588e-12 1.84905e-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 = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 3.16666e-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 = user03 | a0 = 1.5436792373657227 | (Configuration in file "config-user03.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user03 1 1.629061933053892e+00 1.629061933020765e+00 3.31266e-11 3.22744e-11 2 1.071911104019504e+00 1.071911104023946e+00 4.44134e-12 1.50149e-10 3 3.631249552469098e+00 3.631249552487112e+00 1.80145e-11 3.02047e-10 ----------------------------------------------------------------------------------------------------- 2 user03 1 -6.431231180278940e+01 -6.431231180278681e+01 2.58638e-12 2.80053e-10 2 -9.260408717361358e+01 -9.260408717359329e+01 2.02931e-11 8.47393e-11 3 -6.544357566395333e+01 -6.544357566396806e+01 1.47367e-11 6.44036e-11 ----------------------------------------------------------------------------------------------------- 3 user03 1 1.068304974217251e+02 1.068304974217986e+02 7.35412e-11 1.23055e-09 2 -1.286973741155392e+01 -1.286973741155676e+01 2.84039e-12 7.58504e-11 3 -1.409948811027553e+02 -1.409948811026304e+02 1.24970e-10 3.11161e-10 ----------------------------------------------------------------------------------------------------- 4 user03 1 6.722555689131902e+00 6.722555689131488e+00 4.13891e-13 5.36540e-11 2 3.878638906017869e+00 3.878638906029062e+00 1.11937e-11 3.12943e-10 3 -1.758786936235567e+00 -1.758786936268313e+00 3.27463e-11 1.48761e-10 ----------------------------------------------------------------------------------------------------- 5 user03 1 2.676444495766002e+00 2.676444495754811e+00 1.11906e-11 3.15410e-10 2 -5.996322307580948e-01 -5.996322307562119e-01 1.88294e-12 1.04974e-09 3 3.991603975618648e+00 3.991603975604921e+00 1.37268e-11 5.37059e-11 ----------------------------------------------------------------------------------------------------- 6 user03 1 -2.943626295671136e+00 -2.943626295668905e+00 2.23110e-12 4.27578e-10 2 1.261928286281132e+01 1.261928286283256e+01 2.12452e-11 1.20576e-10 3 -2.144230877557778e+01 -2.144230877557215e+01 5.62750e-12 9.82450e-10 ----------------------------------------------------------------------------------------------------- 7 user03 1 7.414845796448419e+02 7.414845796448359e+02 6.02540e-12 1.70417e-09 2 -5.653597306282223e+01 -5.653597306278400e+01 3.82272e-11 1.86397e-10 3 -6.177181362309831e+02 -6.177181362313146e+02 3.31511e-10 2.63640e-10 ----------------------------------------------------------------------------------------------------- 8 user03 1 1.856263250053664e+01 1.856263250047845e+01 5.81899e-11 2.03418e-10 2 -2.563040489590453e+01 -2.563040489589034e+01 1.41895e-11 2.10900e-10 3 4.801190671715982e+01 4.801190671720554e+01 4.57163e-11 1.84706e-10 ----------------------------------------------------------------------------------------------------- 9 user03 1 -3.214281854575354e+02 -3.214281854575641e+02 2.86491e-11 3.36638e-09 2 -4.735618262627009e+02 -4.735618262627198e+02 1.88152e-11 4.67406e-09 * 3 -3.996723982243041e+02 -3.996723982241128e+02 1.91221e-10 1.36293e-09 ----------------------------------------------------------------------------------------------------- 10 user03 1 2.885488569241761e+02 2.885488569243593e+02 1.83206e-10 1.27852e-09 2 5.101855110710760e+02 5.101855110713020e+02 2.25953e-10 4.87000e-09 * 3 2.649315309463136e+01 2.649315309462350e+01 7.85505e-12 3.30591e-10 ----------------------------------------------------------------------------------------------------- 11 user03 1 1.465971496561978e+02 1.465971496561736e+02 2.41585e-11 6.36163e-10 2 -6.057379532126475e+00 -6.057379532066718e+00 5.97575e-11 2.67161e-10 3 2.271240090993050e+02 2.271240090995787e+02 2.73701e-10 4.23597e-10 ----------------------------------------------------------------------------------------------------- 12 user03 1 -2.264837484642655e+02 -2.264837484646429e+02 3.77469e-10 8.71751e-10 2 4.915935402674479e+01 4.915935402673061e+01 1.41753e-11 5.55417e-10 3 8.896597538943760e+01 8.896597538925700e+01 1.80606e-10 6.67470e-10 ----------------------------------------------------------------------------------------------------- 13 user03 1 4.481455384231224e+01 4.481455384230672e+01 5.51381e-12 1.73685e-10 2 4.303052110697160e+01 4.303052110698162e+01 1.00187e-11 7.83849e-10 3 -3.686096348982843e+01 -3.686096348981991e+01 8.51941e-12 2.66610e-10 ----------------------------------------------------------------------------------------------------- 14 user03 1 5.218412994835396e+02 5.218412994833037e+02 2.35900e-10 2.45666e-09 2 3.205944201562070e+03 3.205944201560606e+03 1.46383e-09 2.58469e-08 * 3 -3.718391070440087e+03 -3.718391070441318e+03 1.23055e-09 3.52179e-08 * ----------------------------------------------------------------------------------------------------- 15 user03 1 -2.435040794083267e+02 -2.435040794080274e+02 2.99281e-10 2.51219e-10 2 -3.421869891563719e+03 -3.421869891564275e+03 5.56156e-10 1.19130e-08 * 3 3.459129241850447e+03 3.459129241850856e+03 4.08818e-10 2.97723e-09 ----------------------------------------------------------------------------------------------------- 16 user03 1 -2.762834325733018e+02 -2.762834325731789e+02 1.22895e-10 2.94506e-10 2 2.096213622708027e+02 2.096213622707824e+02 2.03215e-11 2.34488e-09 3 2.777189283181273e+02 2.777189283181072e+02 2.00657e-11 7.28278e-10 ----------------------------------------------------------------------------------------------------- 17 user03 1 -1.054983899881583e+02 -1.054983899879327e+02 2.25526e-10 6.16765e-10 2 1.255185834016468e+01 1.255185834015214e+01 1.25429e-11 2.41084e-10 3 1.387615944535469e+02 1.387615944536118e+02 6.49152e-11 3.31028e-10 ----------------------------------------------------------------------------------------------------- 18 user03 1 7.387109372700634e+02 7.387109372701955e+02 1.32104e-10 1.41995e-09 2 -3.926394142618206e+02 -3.926394142616950e+02 1.25624e-10 2.54204e-10 3 -2.167500129834876e+02 -2.167500129834659e+02 2.16858e-11 5.75398e-10 ----------------------------------------------------------------------------------------------------- 19 user03 1 1.232911781665379e+00 1.232911781650206e+00 1.51721e-11 3.52040e-10 2 6.354966888816622e+00 6.354966888822892e+00 6.26965e-12 3.14930e-10 3 -6.366264511842856e+00 -6.366264511829642e+00 1.32143e-11 1.59949e-10 ----------------------------------------------------------------------------------------------------- 20 user03 1 -2.849451305321062e+02 -2.849451305322243e+02 1.18064e-10 1.11640e-10 2 -5.838896782461096e+01 -5.838896782462801e+01 1.70530e-11 2.62240e-10 3 3.472077380723229e+02 3.472077380723244e+02 1.47793e-12 4.89479e-10 ----------------------------------------------------------------------------------------------------- 21 user03 1 -1.749296713576464e+03 -1.749296713577028e+03 5.63887e-10 1.13778e-09 2 5.536691160774927e+02 5.536691160776081e+02 1.15392e-10 4.48495e-10 3 -6.304252560746938e+02 -6.304252560751488e+02 4.54975e-10 9.97488e-10 ----------------------------------------------------------------------------------------------------- 22 user03 1 1.909390250293010e+01 1.909390250295217e+01 2.20695e-11 9.13748e-09 * 2 -8.270328139154428e+01 -8.270328139151296e+01 3.13207e-11 3.83480e-10 3 -7.786864847908411e+01 -7.786864847913526e+01 5.11449e-11 6.80444e-10 ----------------------------------------------------------------------------------------------------- 23 user03 1 9.904780016165977e+02 9.904780016160312e+02 5.66502e-10 2.36128e-09 2 -5.154239756445064e+02 -5.154239756442061e+02 3.00361e-10 1.25442e-09 3 1.260119696016527e+03 1.260119696016626e+03 9.82254e-11 6.43422e-09 * ----------------------------------------------------------------------------------------------------- 24 user03 1 6.826236522070172e+00 6.826236522037759e+00 3.24123e-11 5.72876e-10 2 4.111523475241962e+00 4.111523475278338e+00 3.63753e-11 6.86954e-10 3 7.072901453698575e+00 7.072901453718210e+00 1.96341e-11 4.27477e-10 ----------------------------------------------------------------------------------------------------- 25 user03 1 -4.155314991448573e+02 -4.155314991447285e+02 1.28750e-10 1.43541e-09 2 2.007386883933269e+02 2.007386883933578e+02 3.09228e-11 1.01460e-09 3 -3.217122221853757e+02 -3.217122221853216e+02 5.40581e-11 1.43666e-09 ----------------------------------------------------------------------------------------------------- 26 user03 1 4.950022703873281e+02 4.950022703872591e+02 6.89511e-11 8.25992e-10 2 1.826076718079586e+02 1.826076718079232e+02 3.54419e-11 6.31928e-10 3 -1.668096329507113e+02 -1.668096329507723e+02 6.09930e-11 1.28750e-10 ----------------------------------------------------------------------------------------------------- 27 user03 1 7.225233081785811e+01 7.225233081778059e+01 7.75202e-11 1.60999e-09 2 -8.315229877191166e+01 -8.315229877190481e+01 6.84963e-12 3.25031e-10 3 7.710375707479614e+01 7.710375707479433e+01 1.80478e-12 4.72255e-10 ----------------------------------------------------------------------------------------------------- 28 user03 1 -5.236221753803671e+02 -5.236221753804047e+02 3.75167e-11 4.16946e-09 2 1.194684172615228e+02 1.194684172615098e+02 1.30598e-11 2.96083e-10 3 3.882718739842956e+02 3.882718739842838e+02 1.17666e-11 1.58792e-09 ----------------------------------------------------------------------------------------------------- 29 user03 1 6.993078610339744e+00 6.993078610352692e+00 1.29479e-11 4.08345e-10 2 -9.301267690564745e+01 -9.301267690559293e+01 5.45270e-11 1.01302e-09 3 -1.372986405757115e+02 -1.372986405756450e+02 6.64784e-11 9.28054e-10 ----------------------------------------------------------------------------------------------------- 30 user03 1 9.114892012431356e+01 9.114892012440767e+01 9.41043e-11 1.96026e-09 2 3.649807174996682e+01 3.649807174996680e+01 2.13163e-14 8.05613e-11 3 -1.397615070417778e+01 -1.397615070414944e+01 2.83418e-11 3.77431e-10 ----------------------------------------------------------------------------------------------------- 31 user03 1 1.470373239395434e+01 1.470373239396479e+01 1.04556e-11 2.14568e-10 2 5.171360760252362e+01 5.171360760251608e+01 7.53886e-12 8.57106e-10 3 8.593182290130125e+01 8.593182290125046e+01 5.07896e-11 2.99281e-10 ----------------------------------------------------------------------------------------------------- 32 user03 1 -1.023006609945587e+02 -1.023006609945999e+02 4.11546e-11 1.44142e-09 2 1.118248424257113e+02 1.118248424256530e+02 5.82219e-11 1.66999e-09 3 1.339534973751245e+02 1.339534973751360e+02 1.14824e-11 1.16773e-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 = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 2.03348e-11 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 = user04 | a0 = 1.5436792373657227 | (Configuration in file "config-user04.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user04 1 -1.136463083084377e+01 -1.136463083077976e+01 6.40039e-11 5.30505e-10 2 -4.815281171286072e+01 -4.815281171291739e+01 5.66658e-11 2.22116e-10 3 -4.541462254206121e+01 -4.541462254217840e+01 1.17190e-10 6.60819e-10 ----------------------------------------------------------------------------------------------------- 2 user04 1 7.391012199638282e+02 7.391012199640656e+02 2.37492e-10 7.02335e-09 2 -5.234931572668553e+02 -5.234931572669079e+02 5.26370e-11 4.59477e-09 3 -8.074779912243882e+02 -8.074779912243582e+02 3.00133e-11 8.97330e-10 ----------------------------------------------------------------------------------------------------- 3 user04 1 1.110407965790293e+02 1.110407965788791e+02 1.50209e-10 2.52678e-09 2 2.834673595097480e+01 2.834673595095849e+01 1.63070e-11 4.06985e-10 3 -4.675405134158677e+02 -4.675405134158298e+02 3.79146e-11 3.83523e-10 ----------------------------------------------------------------------------------------------------- 4 user04 1 -1.211489457842889e+03 -1.211489457843066e+03 1.76669e-10 8.82369e-09 2 4.848381823605853e+02 4.848381823600760e+02 5.09374e-10 2.04068e-09 3 8.801884148942179e+01 8.801884148951316e+01 9.13758e-11 2.44327e-10 ----------------------------------------------------------------------------------------------------- 5 user04 1 -1.066173517899961e+03 -1.066173517898627e+03 1.33377e-09 3.72370e-09 2 2.518073420966854e+02 2.518073420966047e+02 8.07177e-11 1.24146e-10 3 -7.298020696435408e+02 -7.298020696437032e+02 1.62458e-10 6.79506e-10 ----------------------------------------------------------------------------------------------------- 6 user04 1 5.838106098905296e+02 5.838106098906435e+02 1.13914e-10 1.67688e-10 2 -6.389082430304761e-01 -6.389082430835359e-01 5.30598e-11 3.56006e-10 3 -6.437338054358332e+02 -6.437338054364183e+02 5.85032e-10 2.53021e-09 ----------------------------------------------------------------------------------------------------- 7 user04 1 1.061580348041273e+03 1.061580348041165e+03 1.08457e-10 1.29171e-09 2 -2.407958252150243e+02 -2.407958252150662e+02 4.18936e-11 5.77350e-09 3 7.360899695378625e+02 7.360899695378170e+02 4.55884e-11 2.51316e-09 ----------------------------------------------------------------------------------------------------- 8 user04 1 -5.369552806991740e+02 -5.369552806989797e+02 1.94291e-10 4.96368e-09 2 -8.428431467255866e+01 -8.428431467243770e+01 1.20963e-10 4.56495e-10 3 6.523902855378808e+02 6.523902855381007e+02 2.19870e-10 1.69393e-10 ----------------------------------------------------------------------------------------------------- 9 user04 1 5.478365253106868e+00 5.478365253036661e+00 7.02070e-11 1.30127e-09 2 3.895059447687619e+00 3.895059447685462e+00 2.15694e-12 6.54237e-10 3 1.447638956450893e+00 1.447638956474611e+00 2.37177e-11 2.15256e-10 ----------------------------------------------------------------------------------------------------- 10 user04 1 -1.836178147265087e+02 -1.836178147266949e+02 1.86247e-10 6.86526e-10 2 2.539301826779661e+01 2.539301826783641e+01 3.98082e-11 1.08472e-09 3 -1.016854904444961e+02 -1.016854904445059e+02 9.80549e-12 5.26725e-10 ----------------------------------------------------------------------------------------------------- 11 user04 1 -4.126997276646670e+02 -4.126997276646049e+02 6.20730e-11 4.42810e-10 2 4.537451752491961e+02 4.537451752493592e+02 1.63141e-10 2.36849e-09 3 6.913888499364043e+02 6.913888499363953e+02 8.98126e-12 3.02759e-09 ----------------------------------------------------------------------------------------------------- 12 user04 1 -1.766301060350617e+02 -1.766301060351148e+02 5.31202e-11 2.65970e-10 2 2.808077107076586e+02 2.808077107075711e+02 8.75389e-11 2.30364e-09 3 -3.621434644850117e+02 -3.621434644850796e+02 6.79279e-11 3.06494e-09 ----------------------------------------------------------------------------------------------------- 13 user04 1 3.795722559901772e+02 3.795722559903041e+02 1.26875e-10 1.79273e-09 2 -3.697007887142493e+02 -3.697007887142739e+02 2.46132e-11 2.05409e-09 3 -7.630873471714227e+02 -7.630873471710713e+02 3.51406e-10 4.22597e-09 ----------------------------------------------------------------------------------------------------- 14 user04 1 6.207140465578506e+01 6.207140465576853e+01 1.65272e-11 3.83650e-10 2 1.147466449156185e+02 1.147466449156219e+02 3.38218e-12 1.93211e-10 3 -1.859766808154791e+02 -1.859766808154847e+02 5.54223e-12 7.43910e-10 ----------------------------------------------------------------------------------------------------- 15 user04 1 4.713852121137807e+02 4.713852121137955e+02 1.47793e-11 3.34239e-09 2 -1.337601471650258e+03 -1.337601471649569e+03 6.88715e-10 8.50764e-09 3 -1.646617588333576e+03 -1.646617588332682e+03 8.94715e-10 9.30117e-09 ----------------------------------------------------------------------------------------------------- 16 user04 1 5.072011326099030e+01 5.072011326096061e+01 2.96936e-11 1.31173e-09 2 5.270671457814381e+02 5.270671457815725e+02 1.34492e-10 4.55543e-10 3 4.884741498423533e+02 4.884741498423776e+02 2.43858e-11 3.00929e-10 ----------------------------------------------------------------------------------------------------- 17 user04 1 -1.142543835905499e+03 -1.142543835905749e+03 2.50793e-10 7.85894e-09 2 -8.899888909256745e+02 -8.899888909254227e+02 2.51816e-10 7.44990e-10 3 -4.100428703464775e+01 -4.100428703448958e+01 1.58174e-10 2.31042e-09 ----------------------------------------------------------------------------------------------------- 18 user04 1 -2.489253486789062e+03 -2.489253486791513e+03 2.45154e-09 8.71160e-09 2 2.486520508723958e+03 2.486520508724971e+03 1.01318e-09 7.16227e-09 3 -6.381751122096774e+03 -6.381751122099246e+03 2.47201e-09 5.99593e-08 * ----------------------------------------------------------------------------------------------------- 19 user04 1 1.514634107971176e+03 1.514634107971144e+03 3.16049e-11 1.06356e-08 2 -4.214049274231053e+03 -4.214049274232111e+03 1.05774e-09 2.14550e-09 3 6.738282518546735e+03 6.738282518551001e+03 4.26553e-09 5.74646e-08 * ----------------------------------------------------------------------------------------------------- 20 user04 1 -2.059277228226452e+02 -2.059277228217113e+02 9.33937e-10 7.97485e-10 2 4.118412780791539e+01 4.118412780782880e+01 8.65867e-11 3.93001e-10 3 1.215697427568649e+02 1.215697427565475e+02 3.17414e-10 6.90875e-10 ----------------------------------------------------------------------------------------------------- 21 user04 1 7.932472720567217e+02 7.932472720564139e+02 3.07864e-10 3.87797e-09 2 -4.899174955755344e+02 -4.899174955754503e+02 8.40714e-11 2.15135e-09 3 4.477683140083903e+02 4.477683140083176e+02 7.26459e-11 9.25274e-09 ----------------------------------------------------------------------------------------------------- 22 user04 1 1.194979446419661e+01 1.194979446433227e+01 1.35660e-10 6.47924e-10 2 -5.547166227612303e+01 -5.547166227601220e+01 1.10830e-10 1.51933e-09 3 -4.078759248959387e+01 -4.078759248951936e+01 7.45075e-11 1.53911e-10 ----------------------------------------------------------------------------------------------------- 23 user04 1 -6.917485746738056e+00 -6.917485746701489e+00 3.65672e-11 1.33202e-09 2 -1.374607366161664e+00 -1.374607366126128e+00 3.55367e-11 3.26125e-09 3 -2.578447242102832e-01 -2.578447240872856e-01 1.22998e-10 5.29765e-10 ----------------------------------------------------------------------------------------------------- 24 user04 1 2.773405345214424e+03 2.773405345215703e+03 1.27920e-09 4.20505e-09 2 5.039855258289312e+02 5.039855258290495e+02 1.18348e-10 4.45237e-09 3 -6.467934567880787e+02 -6.467934567879082e+02 1.70530e-10 1.14198e-09 ----------------------------------------------------------------------------------------------------- 25 user04 1 -3.098287420571893e+02 -3.098287420572085e+02 1.92131e-11 3.43510e-09 2 -1.074983068278128e+03 -1.074983068278223e+03 9.48148e-11 2.35764e-09 3 -1.272690739766647e+03 -1.272690739766867e+03 2.20780e-10 3.61365e-09 ----------------------------------------------------------------------------------------------------- 26 user04 1 2.473955336717572e+02 2.473955336717611e+02 3.92220e-12 5.50926e-10 2 3.215181024988220e+01 3.215181024994092e+01 5.87193e-11 3.03295e-10 3 1.014137389710988e+02 1.014137389713114e+02 2.12623e-10 6.11038e-10 ----------------------------------------------------------------------------------------------------- 27 user04 1 -8.628193342661650e+02 -8.628193342663598e+02 1.94746e-10 4.58374e-09 2 2.051002989587578e+03 2.051002989584760e+03 2.81761e-09 6.64159e-09 3 6.454621896119828e+02 6.454621896117542e+02 2.28624e-10 2.84103e-09 ----------------------------------------------------------------------------------------------------- 28 user04 1 2.371714903986644e+02 2.371714903990207e+02 3.56295e-10 1.76365e-09 2 7.628901608198679e+02 7.628901608197071e+02 1.60753e-10 3.67857e-09 3 1.522956285213768e+03 1.522956285213813e+03 4.47926e-11 6.11271e-09 ----------------------------------------------------------------------------------------------------- 29 user04 1 -5.784669466154513e+02 -5.784669466156790e+02 2.27715e-10 2.88628e-09 2 -1.259498685063840e+03 -1.259498685063336e+03 5.03405e-10 2.27283e-09 3 -1.229306876103017e+03 -1.229306876103481e+03 4.64524e-10 9.95828e-09 ----------------------------------------------------------------------------------------------------- 30 user04 1 9.488096125518447e+02 9.488096125518125e+02 3.21734e-11 3.76156e-09 2 1.847068202396290e+03 1.847068202396658e+03 3.68800e-10 5.60908e-09 3 3.979997053815011e+02 3.979997053811159e+02 3.85285e-10 5.95605e-10 ----------------------------------------------------------------------------------------------------- 31 user04 1 6.555864601716783e+00 6.555864601648270e+00 6.85132e-11 2.88619e-10 2 5.526777297709683e+01 5.526777297700536e+01 9.14682e-11 3.31617e-10 3 4.671604503114076e+01 4.671604503105197e+01 8.87894e-11 7.19900e-09 ----------------------------------------------------------------------------------------------------- 32 user04 1 -8.032412567771464e+02 -8.032412567763901e+02 7.56359e-10 3.28441e-10 2 6.392328480221913e+02 6.392328480224113e+02 2.19984e-10 4.19743e-09 3 2.686093217692791e+03 2.686093217693967e+03 1.17643e-09 2.72917e-08 * ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 4.77022e-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 = user05 | a0 = 1.5436792373657227 | (Configuration in file "config-user05.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user05 1 -6.275220237128391e+02 -6.275220237124822e+02 3.56863e-10 4.82316e-09 2 7.380498573871061e+01 7.380498573879792e+01 8.73115e-11 2.65899e-10 3 -1.601683827002753e+02 -1.601683827003388e+02 6.34941e-11 4.67907e-10 ----------------------------------------------------------------------------------------------------- 2 user05 1 -2.666097186231059e+04 -2.666097186231168e+04 1.08776e-09 3.59942e-08 2 -1.628511916031427e+04 -1.628511916030570e+04 8.56198e-09 1.32624e-07 * 3 -4.970574777560921e+03 -4.970574777562441e+03 1.52068e-09 2.97332e-08 ----------------------------------------------------------------------------------------------------- 3 user05 1 3.503563875134979e+01 3.503563875128638e+01 6.34088e-11 1.22117e-09 2 -2.560938988629336e+01 -2.560938988656413e+01 2.70767e-10 1.21197e-09 3 1.938385169873622e+01 1.938385169823894e+01 4.97277e-10 6.03866e-09 ----------------------------------------------------------------------------------------------------- 4 user05 1 -1.489736271724936e+00 -1.489736271873843e+00 1.48908e-10 1.90420e-09 2 5.460208749975416e-01 5.460208750882034e-01 9.06618e-11 1.04209e-09 3 3.069655123333213e+00 3.069655123235297e+00 9.79163e-11 8.33691e-10 ----------------------------------------------------------------------------------------------------- 5 user05 1 1.148382788465301e+03 1.148382788465421e+03 1.19371e-10 1.61026e-09 2 -5.540058705145799e+03 -5.540058705147323e+03 1.52431e-09 1.63436e-09 3 -4.934979317554225e+03 -4.934979317551160e+03 3.06500e-09 1.20008e-08 ----------------------------------------------------------------------------------------------------- 6 user05 1 2.746332351912150e+03 2.746332351913878e+03 1.72895e-09 2.10093e-08 2 -6.603524282019274e+02 -6.603524282017814e+02 1.45974e-10 2.00055e-09 3 -1.317007865680039e+02 -1.317007865679990e+02 4.91696e-12 1.75584e-09 ----------------------------------------------------------------------------------------------------- 7 user05 1 7.250509895522114e+03 7.250509895524674e+03 2.56023e-09 5.97665e-08 * 2 -4.965569178059249e+03 -4.965569178060675e+03 1.42609e-09 1.42233e-07 * 3 -1.468767680631814e+04 -1.468767680630141e+04 1.67292e-08 6.58129e-08 * ----------------------------------------------------------------------------------------------------- 8 user05 1 2.641469109180464e+04 2.641469109180554e+04 9.05857e-10 1.46065e-07 * 2 2.056778838902250e+04 2.056778838902221e+04 2.83762e-10 1.68893e-07 * 3 1.092858045395368e+04 1.092858045395706e+04 3.37968e-09 4.36739e-08 ----------------------------------------------------------------------------------------------------- 9 user05 1 5.038495576814487e+02 5.038495576813643e+02 8.43556e-11 2.24725e-09 2 -2.121719500872187e+03 -2.121719500871591e+03 5.96174e-10 9.43055e-09 3 -4.965359390220345e+02 -4.965359390215236e+02 5.10852e-10 4.26053e-09 ----------------------------------------------------------------------------------------------------- 10 user05 1 6.867967917055892e+02 6.867967917054704e+02 1.18803e-10 5.31611e-09 2 8.884986888875725e+02 8.884986888873115e+02 2.61025e-10 4.30396e-09 3 -5.034465964775864e+02 -5.034465964776027e+02 1.62572e-11 2.74196e-09 ----------------------------------------------------------------------------------------------------- 11 user05 1 -3.806156792920494e+02 -3.806156792933630e+02 1.31359e-09 3.03834e-09 2 4.035769686029161e+02 4.035769686032612e+02 3.45040e-10 2.09815e-09 3 8.122018574552348e+01 8.122018574477066e+01 7.52820e-10 3.53667e-09 ----------------------------------------------------------------------------------------------------- 12 user05 1 -1.190284693479114e+03 -1.190284693478787e+03 3.27191e-10 9.45988e-09 2 1.237752852355288e+03 1.237752852356468e+03 1.17939e-09 4.90400e-09 3 9.970062213113451e+02 9.970062213117326e+02 3.87445e-10 2.23656e-09 ----------------------------------------------------------------------------------------------------- 13 user05 1 -2.510198669092657e+03 -2.510198669092474e+03 1.83718e-10 1.00940e-08 2 1.420795634202949e+03 1.420795634202754e+03 1.94632e-10 6.52653e-09 3 -9.931679315863431e+02 -9.931679315853871e+02 9.55993e-10 7.87850e-09 ----------------------------------------------------------------------------------------------------- 14 user05 1 3.050390335164940e+02 3.050390335163225e+02 1.71497e-10 6.79648e-09 2 6.498035833439270e+02 6.498035833442226e+02 2.95586e-10 4.88160e-09 3 -5.529866429084896e+02 -5.529866429084190e+02 7.05995e-11 1.13175e-09 ----------------------------------------------------------------------------------------------------- 15 user05 1 8.719755784009973e+03 8.719755784009079e+03 8.93124e-10 2.28047e-08 2 -3.862865512767496e+03 -3.862865512766773e+03 7.23048e-10 1.43054e-08 3 -4.770063907676697e+03 -4.770063907679692e+03 2.99406e-09 4.70982e-08 ----------------------------------------------------------------------------------------------------- 16 user05 1 -6.089467921185617e+03 -6.089467921189331e+03 3.71347e-09 3.98441e-08 2 6.035317178173696e+03 6.035317178172900e+03 7.96717e-10 5.81895e-09 3 -1.330821026328916e+03 -1.330821026326913e+03 2.00271e-09 3.34603e-09 ----------------------------------------------------------------------------------------------------- 17 user05 1 -3.709160944252971e+01 -3.709160944240588e+01 1.23833e-10 2.52398e-09 2 -1.409187630524288e+02 -1.409187630522246e+02 2.04153e-10 6.69058e-09 3 -7.550690909296102e+01 -7.550690909300533e+01 4.43094e-11 1.84743e-09 ----------------------------------------------------------------------------------------------------- 18 user05 1 -3.316781601592118e+03 -3.316781601596816e+03 4.69799e-09 6.34509e-09 2 2.949801298192419e+02 2.949801298191701e+02 7.17364e-11 1.10906e-07 * 3 -5.357186284237567e+03 -5.357186284234131e+03 3.43607e-09 1.07402e-08 ----------------------------------------------------------------------------------------------------- 19 user05 1 -1.139210797901997e+02 -1.139210797897730e+02 4.26667e-10 3.14829e-09 2 -2.533197160125852e+02 -2.533197160120795e+02 5.05651e-10 5.35130e-09 3 9.256529476417450e+01 9.256529476417030e+01 4.19220e-12 3.80496e-09 ----------------------------------------------------------------------------------------------------- 20 user05 1 5.945527118032687e+00 5.945527117869477e+00 1.63210e-10 1.10105e-09 2 1.550792879526091e+02 1.550792879520952e+02 5.13865e-10 7.69958e-09 3 1.428706205241636e+02 1.428706205241217e+02 4.18368e-11 1.27065e-09 ----------------------------------------------------------------------------------------------------- 21 user05 1 -9.596461085794901e+03 -9.596461085787283e+03 7.61793e-09 9.35688e-09 2 4.735692420600283e+02 4.735692420597895e+02 2.38799e-10 1.41462e-08 3 -9.180856458860344e+03 -9.180856458859622e+03 7.22139e-10 7.81802e-09 ----------------------------------------------------------------------------------------------------- 22 user05 1 -6.164406786170062e+03 -6.164406786165667e+03 4.39559e-09 7.62066e-09 2 6.225456274768650e+03 6.225456274765262e+03 3.38878e-09 2.01999e-08 3 1.424403033025016e+04 1.424403033025920e+04 9.03856e-09 1.21243e-07 * ----------------------------------------------------------------------------------------------------- 23 user05 1 8.516216113143320e+03 8.516216113144343e+03 1.02227e-09 9.21682e-08 * 2 -1.749443468221198e+03 -1.749443468221856e+03 6.58019e-10 1.14742e-08 3 9.583546228232253e+03 9.583546228228517e+03 3.73620e-09 3.91865e-08 ----------------------------------------------------------------------------------------------------- 24 user05 1 3.467204246723132e+03 3.467204246719272e+03 3.85990e-09 1.81362e-08 2 -2.590479464480493e+02 -2.590479464483452e+02 2.95870e-10 6.86481e-09 3 5.204655110097491e+03 5.204655110097095e+03 3.96540e-10 2.96832e-08 ----------------------------------------------------------------------------------------------------- 25 user05 1 -1.436109874364032e+02 -1.436109874371535e+02 7.50276e-10 1.60239e-09 2 3.214158253070147e+01 3.214158252991041e+01 7.91061e-10 2.66427e-09 3 6.141335432751602e+01 6.141335432819445e+01 6.78433e-10 2.65374e-09 ----------------------------------------------------------------------------------------------------- 26 user05 1 -1.430082975962245e+02 -1.430082975959859e+02 2.38657e-10 7.02067e-09 2 6.358904929935649e+01 6.358904929977734e+01 4.20854e-10 2.59566e-09 3 2.598195539367590e+01 2.598195539306506e+01 6.10846e-10 4.26576e-09 ----------------------------------------------------------------------------------------------------- 27 user05 1 -7.478086443805995e+01 -7.478086443744122e+01 6.18726e-10 5.69855e-09 2 1.112157844948774e+02 1.112157844946639e+02 2.13547e-10 5.24533e-09 3 1.079852101969115e+02 1.079852101975699e+02 6.58432e-10 1.65092e-09 ----------------------------------------------------------------------------------------------------- 28 user05 1 -4.041024472811947e+01 -4.041024472813408e+01 1.46159e-11 1.57376e-09 2 3.066491334097535e+01 3.066491334089952e+01 7.58220e-11 3.49770e-09 3 4.316142986888901e+00 4.316142986895197e+00 6.29630e-12 6.41527e-10 ----------------------------------------------------------------------------------------------------- 29 user05 1 -2.993313918050663e+03 -2.993313918047976e+03 2.68665e-09 1.15892e-08 2 -2.883362992546477e+03 -2.883362992545610e+03 8.66748e-10 3.64103e-08 3 6.202279223728313e+03 6.202279223727617e+03 6.95763e-10 7.89314e-08 * ----------------------------------------------------------------------------------------------------- 30 user05 1 1.875028862241604e+03 1.875028862241722e+03 1.18916e-10 4.68731e-09 2 2.376424755083173e+03 2.376424755082344e+03 8.29459e-10 1.00408e-08 3 -1.433938458873099e+03 -1.433938458873310e+03 2.10548e-10 1.04062e-08 ----------------------------------------------------------------------------------------------------- 31 user05 1 -1.651677935516131e+03 -1.651677935516996e+03 8.65384e-10 1.29739e-09 2 -2.347882471472831e+03 -2.347882471472556e+03 2.75122e-10 1.43154e-09 3 1.789811512003946e+03 1.789811512002348e+03 1.59753e-09 1.99141e-08 ----------------------------------------------------------------------------------------------------- 32 user05 1 6.122731330486215e+01 6.122731330460824e+01 2.53905e-10 5.13936e-10 2 5.426391244861297e+01 5.426391244889447e+01 2.81503e-10 2.18159e-09 3 9.089487542748378e+01 9.089487542736727e+01 1.16515e-10 1.65931e-08 ----------------------------------------------------------------------------------------------------- * 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 = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 1.66041e-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 = user06 | a0 = 1.5436792373657227 | (Configuration in file "config-user06.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user06 1 -2.050178376132878e+02 -2.050178376130264e+02 2.61394e-10 9.96354e-09 2 -1.241528597029639e+02 -1.241528597028514e+02 1.12465e-10 1.10647e-09 3 3.198177516049891e+01 3.198177516057054e+01 7.16298e-11 6.50765e-10 ----------------------------------------------------------------------------------------------------- 2 user06 1 -1.100904219613306e+04 -1.100904219612566e+04 7.40147e-09 1.42136e-08 2 9.073378124159952e+03 9.073378124158426e+03 1.52613e-09 9.25938e-08 * 3 3.804812052996913e+02 3.804812052996711e+02 2.02363e-11 3.96295e-09 ----------------------------------------------------------------------------------------------------- 3 user06 1 -2.350710072487297e+02 -2.350710072483412e+02 3.88468e-10 3.82619e-09 2 -1.675582559584328e+02 -1.675582559585059e+02 7.31291e-11 6.87663e-10 3 1.559631714548020e+03 1.559631714549167e+03 1.14665e-09 1.86558e-08 ----------------------------------------------------------------------------------------------------- 4 user06 1 -2.804583017687140e+03 -2.804583017689557e+03 2.41789e-09 1.31863e-08 2 -5.329420921205761e+01 -5.329420921168515e+01 3.72459e-10 8.46804e-10 3 -1.337119809434758e+03 -1.337119809435854e+03 1.09685e-09 5.07475e-09 ----------------------------------------------------------------------------------------------------- 5 user06 1 1.144200927144796e+04 1.144200927144470e+04 3.26327e-09 7.95990e-09 2 -8.813583828820279e+03 -8.813583828820139e+03 1.40062e-10 8.84174e-08 * 3 -1.972662418126494e+03 -1.972662418125956e+03 5.38421e-10 3.69641e-09 ----------------------------------------------------------------------------------------------------- 6 user06 1 5.466559562353902e+01 5.466559562335546e+01 1.83562e-10 3.07229e-09 2 -8.082554879519823e+01 -8.082554879498731e+01 2.10918e-10 4.94154e-09 3 -4.346350767680511e+01 -4.346350767672332e+01 8.17906e-11 1.29217e-09 ----------------------------------------------------------------------------------------------------- 7 user06 1 8.798856747851332e+03 8.798856747850779e+03 5.52973e-10 3.74603e-08 2 -2.999640632527933e+04 -2.999640632527984e+04 5.02041e-10 6.35337e-08 * 3 -2.683763317101475e+04 -2.683763317100663e+04 8.11997e-09 1.60690e-08 ----------------------------------------------------------------------------------------------------- 8 user06 1 3.132651097980047e+02 3.132651097985438e+02 5.39103e-10 2.91999e-09 2 -1.364365249047455e+03 -1.364365249047077e+03 3.78805e-10 1.14164e-09 3 -1.925674150827098e+03 -1.925674150828055e+03 9.57016e-10 5.15161e-09 ----------------------------------------------------------------------------------------------------- 9 user06 1 -6.178704882046491e+03 -6.178704882048747e+03 2.25646e-09 5.49226e-08 2 -2.227007959179388e+04 -2.227007959180581e+04 1.19326e-08 6.74663e-08 * 3 -1.474196107051042e+04 -1.474196107050409e+04 6.33372e-09 2.42944e-08 ----------------------------------------------------------------------------------------------------- 10 user06 1 -1.878302476351540e+01 -1.878302476447438e+01 9.58984e-10 2.13566e-09 2 9.765121038095073e+01 9.765121038143623e+01 4.85500e-10 1.82040e-09 3 -1.527589813915680e+02 -1.527589813915509e+02 1.71383e-11 5.06009e-09 ----------------------------------------------------------------------------------------------------- 11 user06 1 -2.164118917978450e+01 -2.164118917936738e+01 4.17117e-10 2.58506e-09 2 9.783975182538419e+02 9.783975182546063e+02 7.64430e-10 1.85554e-08 3 -6.080163005878459e+02 -6.080163005872366e+02 6.09248e-10 1.36333e-09 ----------------------------------------------------------------------------------------------------- 12 user06 1 5.905178221763884e+03 5.905178221763565e+03 3.18323e-10 7.66522e-08 * 2 2.222632480669886e+04 2.222632480671254e+04 1.36788e-08 2.17802e-07 * 3 1.476913205075810e+04 1.476913205076353e+04 5.42605e-09 1.27937e-06 * ----------------------------------------------------------------------------------------------------- 13 user06 1 1.943500786443797e+02 1.943500786451359e+02 7.56160e-10 5.54761e-09 2 -3.624881007955368e+03 -3.624881007959892e+03 4.52428e-09 9.40463e-09 3 -3.319674078002849e+03 -3.319674078001006e+03 1.84309e-09 1.58398e-08 ----------------------------------------------------------------------------------------------------- 14 user06 1 5.312171172909290e+02 5.312171172913329e+02 4.03929e-10 8.13316e-09 2 2.251988866504876e+02 2.251988866507523e+02 2.64635e-10 9.19158e-10 3 -1.870428704610024e+02 -1.870428704609445e+02 5.78666e-11 1.36052e-09 ----------------------------------------------------------------------------------------------------- 15 user06 1 1.010163267658278e+01 1.010163267678184e+01 1.99059e-10 5.71175e-09 2 2.155040752919203e+01 2.155040752954716e+01 3.55126e-10 2.70998e-09 3 -1.342742333747234e+01 -1.342742333870367e+01 1.23132e-09 2.38346e-09 ----------------------------------------------------------------------------------------------------- 16 user06 1 -4.838909754797365e+02 -4.838909754800504e+02 3.13833e-10 7.48611e-09 2 3.397239718930791e+03 3.397239718932125e+03 1.33377e-09 1.61917e-08 3 3.545989233183773e+03 3.545989233178958e+03 4.81486e-09 1.80917e-08 ----------------------------------------------------------------------------------------------------- 17 user06 1 4.776076880365784e+00 4.776076880201536e+00 1.64247e-10 6.69502e-10 2 4.862483376693493e+00 4.862483376774534e+00 8.10410e-11 1.09433e-09 3 -2.032620946715853e+00 -2.032620946614248e+00 1.01606e-10 1.31629e-09 ----------------------------------------------------------------------------------------------------- 18 user06 1 2.213077849865743e+03 2.213077849868606e+03 2.86354e-09 4.73847e-10 2 -9.493245193420231e+02 -9.493245193418350e+02 1.88152e-10 4.21562e-09 3 2.166787769850190e+03 2.166787769849857e+03 3.32875e-10 6.74663e-09 ----------------------------------------------------------------------------------------------------- 19 user06 1 -3.595273215139692e+03 -3.595273215139350e+03 3.42425e-10 1.21709e-08 2 -5.615456595821371e+03 -5.615456595815258e+03 6.11271e-09 5.82713e-09 3 3.213262475270843e+03 3.213262475269946e+03 8.97217e-10 1.39958e-08 ----------------------------------------------------------------------------------------------------- 20 user06 1 -2.589573318391554e+03 -2.589573318392097e+03 5.43423e-10 1.23050e-08 2 -4.328617297129622e+03 -4.328617297130523e+03 9.01309e-10 2.73012e-08 3 1.284090920110718e+03 1.284090920107208e+03 3.51019e-09 9.46079e-09 ----------------------------------------------------------------------------------------------------- 21 user06 1 -2.807804962068403e+03 -2.807804962067890e+03 5.12955e-10 3.47354e-08 2 -3.516225169496131e+03 -3.516225169496205e+03 7.41238e-11 1.28202e-08 3 1.924014360742579e+03 1.924014360743707e+03 1.12777e-09 4.79054e-09 ----------------------------------------------------------------------------------------------------- 22 user06 1 -5.915655643500892e+03 -5.915655643501063e+03 1.70076e-10 2.45191e-08 2 3.346914201291290e+04 3.346914201291726e+04 4.36557e-09 4.07090e-08 3 2.480760441622490e+04 2.480760441625037e+04 2.54695e-08 1.57481e-07 * ----------------------------------------------------------------------------------------------------- 23 user06 1 4.681650279332987e+01 4.681650279346337e+01 1.33497e-10 1.53474e-08 2 -2.695542282403948e+01 -2.695542282399797e+01 4.15028e-11 6.29509e-10 3 1.647242637057910e+02 1.647242637058741e+02 8.30767e-11 1.00951e-09 ----------------------------------------------------------------------------------------------------- 24 user06 1 3.136016153264395e+03 3.136016153261925e+03 2.47019e-09 3.94584e-09 2 4.646502857663979e+03 4.646502857662322e+03 1.65710e-09 1.49676e-08 3 -2.450711388271813e+03 -2.450711388267935e+03 3.87718e-09 2.03604e-08 ----------------------------------------------------------------------------------------------------- 25 user06 1 -1.666589903798295e+04 -1.666589903798762e+04 4.67116e-09 1.42809e-07 * 2 3.196061849500219e+03 3.196061849504815e+03 4.59568e-09 4.07090e-09 3 -2.980988984401254e+04 -2.980988984400858e+04 3.95448e-09 7.17228e-08 * ----------------------------------------------------------------------------------------------------- 26 user06 1 2.921148438536475e+01 2.921148438546684e+01 1.02094e-10 1.84341e-09 2 3.080991630389473e+01 3.080991630390981e+01 1.50848e-11 2.33140e-09 3 9.593116776481817e+01 9.593116776537011e+01 5.51935e-10 9.71347e-09 ----------------------------------------------------------------------------------------------------- 27 user06 1 2.046805928922106e+04 2.046805928922976e+04 8.70568e-09 2.42399e-07 * 2 -3.223351534857663e+03 -3.223351534852733e+03 4.92946e-09 1.17179e-08 3 2.566140324267824e+04 2.566140324271854e+04 4.02979e-08 2.35086e-07 * ----------------------------------------------------------------------------------------------------- 28 user06 1 -1.189720625967845e+03 -1.189720625967113e+03 7.31916e-10 1.38195e-08 2 4.347034545269446e+03 4.347034545269429e+03 1.63709e-11 4.57630e-08 3 2.842343683812796e+03 2.842343683819142e+03 6.34645e-09 1.42109e-09 ----------------------------------------------------------------------------------------------------- 29 user06 1 3.613227939436325e+02 3.613227939443286e+02 6.96161e-10 2.53056e-09 2 2.255079706888460e+03 2.255079706888250e+03 2.10548e-10 1.27739e-08 3 8.198258216351619e+02 8.198258216337937e+02 1.36822e-09 4.74461e-09 ----------------------------------------------------------------------------------------------------- 30 user06 1 -2.946452450431593e+00 -2.946452450551730e+00 1.20137e-10 1.45908e-09 2 -6.253767738769082e+00 -6.253767738259048e+00 5.10034e-10 9.64696e-10 3 -4.314650716514417e+00 -4.314650716248116e+00 2.66301e-10 1.47935e-09 ----------------------------------------------------------------------------------------------------- 31 user06 1 2.295757708092550e+02 2.295757708093492e+02 9.41895e-11 1.09725e-08 2 1.824016209491514e+02 1.824016209496264e+02 4.74955e-10 5.38719e-09 3 1.445233652617262e+02 1.445233652618118e+02 8.55493e-11 8.82281e-09 ----------------------------------------------------------------------------------------------------- 32 user06 1 -1.489231060622238e+01 -1.489231060618750e+01 3.48841e-11 1.09005e-09 2 9.695518305776055e+00 9.695518305562642e+00 2.13413e-10 1.48724e-09 3 -5.345180689217216e+00 -5.345180689213668e+00 3.54827e-12 6.35114e-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 = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 9.17022e-11 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 = user07 | a0 = 1.5436792373657227 | (Configuration in file "config-user07.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user07 1 6.572379999420808e+00 6.572379999495097e+00 7.42890e-11 2.68790e-10 2 6.377313810969886e+00 6.377313810827191e+00 1.42695e-10 4.93155e-10 3 5.500444036999385e+00 5.500444036923128e+00 7.62572e-11 2.47220e-09 ----------------------------------------------------------------------------------------------------- 2 user07 1 -2.098511140052416e+01 -2.098511140039274e+01 1.31418e-10 3.14532e-09 2 -4.557140749163942e+01 -4.557140749165164e+01 1.22213e-11 3.06680e-09 3 -1.864040615194612e+02 -1.864040615194018e+02 5.94014e-11 2.83612e-09 ----------------------------------------------------------------------------------------------------- 3 user07 1 2.240512896747246e+04 2.240512896748724e+04 1.47775e-08 5.48971e-08 2 5.756396226200026e+03 5.756396226198021e+03 2.00453e-09 1.13823e-08 3 -1.458593766029120e+04 -1.458593766029244e+04 1.23873e-09 3.27818e-08 ----------------------------------------------------------------------------------------------------- 4 user07 1 -8.035261211960858e+03 -8.035261211964651e+03 3.79350e-09 8.16090e-09 2 -6.127950232537560e+03 -6.127950232536862e+03 6.97582e-10 2.39734e-08 3 -4.013243389722817e+03 -4.013243389725984e+03 3.16686e-09 9.49649e-09 ----------------------------------------------------------------------------------------------------- 5 user07 1 -2.711460055003457e-01 -2.711460055522480e-01 5.19024e-11 1.89589e-09 2 7.061618867854687e-01 7.061618866710693e-01 1.14399e-10 5.32079e-10 3 4.415299672748277e-01 4.415299672139808e-01 6.08469e-11 4.96413e-09 ----------------------------------------------------------------------------------------------------- 6 user07 1 4.496682459091440e+03 4.496682459096451e+03 5.01041e-09 4.77667e-09 2 7.285708335156908e+03 7.285708335155531e+03 1.37697e-09 9.58789e-09 3 -4.691794677445934e+03 -4.691794677448059e+03 2.12458e-09 7.01675e-09 ----------------------------------------------------------------------------------------------------- 7 user07 1 -4.489109562705322e+03 -4.489109562706069e+03 7.46695e-10 5.76701e-08 2 -7.351630872413701e+03 -7.351630872407153e+03 6.54745e-09 7.24049e-09 3 4.595264742925199e+03 4.595264742928822e+03 3.62252e-09 1.36642e-08 ----------------------------------------------------------------------------------------------------- 8 user07 1 7.552256586016370e+03 7.552256586016888e+03 5.17502e-10 7.23539e-08 2 3.975614474604952e+03 3.975614474606617e+03 1.66528e-09 1.29430e-08 3 -6.249679729841762e+03 -6.249679729841961e+03 1.98270e-10 2.76386e-08 ----------------------------------------------------------------------------------------------------- 9 user07 1 -6.132422190371519e+01 -6.132422190340181e+01 3.13378e-10 2.52385e-09 2 1.729428206541142e+02 1.729428206543204e+02 2.06171e-10 3.21643e-09 3 -1.051790848143278e+02 -1.051790848157041e+02 1.37632e-09 3.18956e-09 ----------------------------------------------------------------------------------------------------- 10 user07 1 5.426568968947294e+00 5.426568968466693e+00 4.80601e-10 3.36080e-10 2 -1.219237184486382e+00 -1.219237184413677e+00 7.27043e-11 3.64643e-09 3 5.380116742711198e+00 5.380116742016043e+00 6.95155e-10 4.57836e-08 ----------------------------------------------------------------------------------------------------- 11 user07 1 8.105207884014729e+03 8.105207884016920e+03 2.19097e-09 7.87313e-08 2 6.078435915460588e+03 6.078435915456414e+03 4.17367e-09 1.39607e-09 3 3.978104689854498e+03 3.978104689852811e+03 1.68711e-09 1.16252e-08 ----------------------------------------------------------------------------------------------------- 12 user07 1 5.872044172944222e+00 5.872044172910273e+00 3.39497e-11 3.74062e-10 2 -7.176667288775768e+00 -7.176667288504316e+00 2.71452e-10 2.52280e-09 3 2.568344549498501e+00 2.568344549406001e+00 9.24998e-11 9.45731e-10 ----------------------------------------------------------------------------------------------------- 13 user07 1 -6.730642451833862e+00 -6.730642451636570e+00 1.97292e-10 7.08090e-10 2 4.314063690985188e+01 4.314063690975529e+01 9.65841e-11 1.63734e-09 3 -4.005223150216414e+00 -4.005223150784536e+00 5.68122e-10 2.58781e-09 ----------------------------------------------------------------------------------------------------- 14 user07 1 -4.043982566859025e+00 -4.043982566922173e+00 6.31477e-11 1.58606e-09 2 1.156998062374121e+01 1.156998062380914e+01 6.79314e-11 2.67410e-09 3 -1.300067040636456e+01 -1.300067040646224e+01 9.76801e-11 8.83461e-09 ----------------------------------------------------------------------------------------------------- 15 user07 1 2.101296532339411e+03 2.101296532339508e+03 9.64064e-11 1.51749e-08 2 -1.549132447557639e+03 -1.549132447556930e+03 7.09633e-10 4.99404e-09 3 -8.816975368878905e+02 -8.816975368881830e+02 2.92516e-10 3.07534e-09 ----------------------------------------------------------------------------------------------------- 16 user07 1 -7.758060358114127e+04 -7.758060358111312e+04 2.81580e-08 2.24245e-07 * 2 -2.667813810470761e+04 -2.667813810470966e+04 2.04818e-09 1.60599e-07 * 3 -1.001635933661836e+05 -1.001635933661324e+05 5.11791e-08 6.69825e-08 ----------------------------------------------------------------------------------------------------- 17 user07 1 -3.009833176746610e+04 -3.009833176746046e+04 5.64978e-09 9.16152e-08 * 2 -1.156879103764806e+04 -1.156879103764592e+04 2.14277e-09 4.34375e-08 3 1.961103133106839e+04 1.961103133106718e+04 1.20781e-09 9.67884e-08 * ----------------------------------------------------------------------------------------------------- 18 user07 1 1.761511841115135e+03 1.761511841113591e+03 1.54409e-09 5.85669e-09 2 2.011492565467169e+03 2.011492565466562e+03 6.06860e-10 1.76988e-08 3 1.712195250302601e+02 1.712195250341853e+02 3.92524e-09 2.47860e-08 ----------------------------------------------------------------------------------------------------- 19 user07 1 -8.558307538077945e+03 -8.558307538065848e+03 1.20963e-08 1.41863e-07 * 2 -1.737164827841852e+04 -1.737164827840744e+04 1.10813e-08 5.26852e-08 3 2.895836138087479e+03 2.895836138087733e+03 2.53749e-10 1.21745e-08 ----------------------------------------------------------------------------------------------------- 20 user07 1 -1.544840807076980e+03 -1.544840807082044e+03 5.06361e-09 1.37425e-09 2 -3.340428577073225e+02 -3.340428577077079e+02 3.85342e-10 1.54648e-09 3 1.270394104106661e+03 1.270394104107042e+03 3.81988e-10 9.66929e-09 ----------------------------------------------------------------------------------------------------- 21 user07 1 8.817799932260372e+02 8.817799932240334e+02 2.00373e-09 3.20547e-08 2 1.253453339481932e+04 1.253453339481217e+04 7.15227e-09 6.95491e-08 3 -1.064743007344167e+04 -1.064743007344248e+04 8.09450e-10 7.53662e-08 ----------------------------------------------------------------------------------------------------- 22 user07 1 8.910544961426551e+01 8.910544961428268e+01 1.71667e-11 4.07667e-09 2 3.058487328738757e+01 3.058487328744649e+01 5.89182e-11 5.80247e-09 3 -4.507094715322803e+01 -4.507094715258449e+01 6.43546e-10 6.69041e-09 ----------------------------------------------------------------------------------------------------- 23 user07 1 7.751741728804849e+01 7.751741728806337e+01 1.48788e-11 1.71950e-09 2 -1.413871142559802e+02 -1.413871142555514e+02 4.28798e-10 3.29408e-09 3 7.984245116884424e+01 7.984245117077288e+01 1.92864e-09 2.85472e-09 ----------------------------------------------------------------------------------------------------- 24 user07 1 7.503945494025486e+03 7.503945494020639e+03 4.84761e-09 1.49685e-08 2 4.871881884271828e+03 4.871881884271154e+03 6.73936e-10 1.35469e-08 3 7.819195490373001e+03 7.819195490377314e+03 4.31282e-09 1.22179e-07 * ----------------------------------------------------------------------------------------------------- 25 user07 1 -1.152143138104823e+02 -1.152143138104480e+02 3.42766e-11 2.31803e-09 2 7.489645992780409e+01 7.489645992682632e+01 9.77764e-10 6.88672e-09 3 9.694996075019240e+01 9.694996074990028e+01 2.92118e-10 3.37859e-09 ----------------------------------------------------------------------------------------------------- 26 user07 1 -1.979999449383216e+03 -1.979999449384138e+03 9.22000e-10 1.58927e-08 2 1.589066695279091e+03 1.589066695280861e+03 1.76988e-09 9.31936e-09 3 -3.310562889260357e+03 -3.310562889257373e+03 2.98405e-09 4.14020e-08 ----------------------------------------------------------------------------------------------------- 27 user07 1 -1.113372616132823e+03 -1.113372616133298e+03 4.75211e-10 7.92193e-09 2 -1.422433468748492e+03 -1.422433468747962e+03 5.30008e-10 1.47493e-08 3 7.638927073774435e+02 7.638927073809115e+02 3.46802e-09 1.14320e-08 ----------------------------------------------------------------------------------------------------- 28 user07 1 -1.084142126006272e+01 -1.084142126038093e+01 3.18213e-10 6.97656e-09 2 9.146181870187082e+00 9.146181870510150e+00 3.23068e-10 3.99876e-09 3 2.241212901548085e+00 2.241212901804869e+00 2.56784e-10 4.37431e-09 ----------------------------------------------------------------------------------------------------- 29 user07 1 5.481663646979368e+02 5.481663646968835e+02 1.05331e-09 6.45298e-09 2 -1.009371061318403e+03 -1.009371061320025e+03 1.62152e-09 8.85768e-09 3 -1.091437829707138e+03 -1.091437829707286e+03 1.47566e-10 2.34240e-09 ----------------------------------------------------------------------------------------------------- 30 user07 1 7.547849384532876e+04 7.547849384532509e+04 3.66708e-09 3.55591e-07 * 2 2.825082376606959e+04 2.825082376606762e+04 1.96815e-09 1.14029e-07 * 3 1.010949389803970e+05 1.010949389804076e+05 1.06520e-08 7.65678e-06 * ----------------------------------------------------------------------------------------------------- 31 user07 1 5.388064407885191e+01 5.388064407876504e+01 8.68638e-11 5.87419e-09 2 9.168672669692413e+01 9.168672669735119e+01 4.27065e-10 8.08780e-09 3 -1.666152945333993e+01 -1.666152945265214e+01 6.87791e-10 1.24004e-09 ----------------------------------------------------------------------------------------------------- 32 user07 1 2.546392901893292e+03 2.546392901894191e+03 8.98581e-10 8.25685e-09 2 8.134883742809546e+02 8.134883742800654e+02 8.89258e-10 1.28740e-08 3 3.612896899942382e+03 3.612896899941016e+03 1.36606e-09 1.83254e-08 ----------------------------------------------------------------------------------------------------- * 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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 1.91419e-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 = user08 | a0 = 1.5436792373657227 | (Configuration in file "config-user08.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user08 1 -1.032350323596092e+04 -1.032350323595809e+04 2.83399e-09 1.22252e-07 * 2 -1.036586205091027e+04 -1.036586205091278e+04 2.51202e-09 3.14267e-08 3 -1.609948041853853e+04 -1.609948041853078e+04 7.75799e-09 1.31095e-07 * ----------------------------------------------------------------------------------------------------- 2 user08 1 1.860827007236661e+04 1.860827007235358e+04 1.30240e-08 5.76765e-08 2 2.609829486826083e+04 2.609829486826757e+04 6.74117e-09 2.25697e-07 * 3 -2.887276025159591e+04 -2.887276025159995e+04 4.04179e-09 3.05125e-07 * ----------------------------------------------------------------------------------------------------- 3 user08 1 -1.753671837911975e+03 -1.753671837912520e+03 5.44787e-10 5.72777e-09 2 -2.466646789688734e+04 -2.466646789688962e+04 2.27374e-09 8.17308e-08 3 3.063979031676639e+04 3.063979031676441e+04 1.98270e-09 2.30764e-07 * ----------------------------------------------------------------------------------------------------- 4 user08 1 -6.419506877462510e+03 -6.419506877466505e+03 3.99541e-09 3.17714e-08 2 9.150864931487482e+03 9.150864931490902e+03 3.41970e-09 2.36396e-08 3 1.356517995118430e+04 1.356517995117990e+04 4.39650e-09 9.35888e-08 ----------------------------------------------------------------------------------------------------- 5 user08 1 3.083267381818539e+01 3.083267381816097e+01 2.44142e-11 5.59428e-10 2 -2.580713937076372e+02 -2.580713937077147e+02 7.74207e-11 6.20958e-09 3 -1.769273395574974e+02 -1.769273395572119e+02 2.85496e-10 2.36932e-09 ----------------------------------------------------------------------------------------------------- 6 user08 1 4.102675013740711e+04 4.102675013741141e+04 4.30009e-09 4.15661e-07 * 2 -4.267057167243818e+04 -4.267057167245097e+04 1.27911e-08 4.23737e-07 * 3 -9.180504451310573e+03 -9.180504451314186e+03 3.61251e-09 4.06744e-08 ----------------------------------------------------------------------------------------------------- 7 user08 1 -6.976322999098517e+01 -6.976322999087205e+01 1.13118e-10 1.16115e-09 2 -1.735951965280344e+02 -1.735951965284602e+02 4.25757e-10 4.81410e-09 3 -2.153919749759617e+02 -2.153919749751803e+02 7.81426e-10 6.17408e-09 ----------------------------------------------------------------------------------------------------- 8 user08 1 5.762564998505632e+03 5.762564998505654e+03 2.27374e-11 3.00042e-08 2 -7.910309884145106e+03 -7.910309884145795e+03 6.89397e-10 1.12242e-07 3 1.196397632908726e+03 1.196397632909913e+03 1.18712e-09 8.98399e-09 ----------------------------------------------------------------------------------------------------- 9 user08 1 -2.963477664650584e+01 -2.963477664664228e+01 1.36435e-10 1.89822e-09 2 -8.415519831515483e+01 -8.415519831556067e+01 4.05834e-10 2.10460e-09 3 -1.375763848346051e+01 -1.375763848342220e+01 3.83107e-11 4.10016e-09 ----------------------------------------------------------------------------------------------------- 10 user08 1 4.520305635086832e+03 4.520305635086290e+03 5.42059e-10 6.02631e-08 2 -2.739681448403212e+02 -2.739681448393023e+02 1.01886e-09 1.45110e-09 3 -3.511415621198800e+03 -3.511415621198566e+03 2.33740e-10 1.37552e-08 ----------------------------------------------------------------------------------------------------- 11 user08 1 -6.037103771124031e+03 -6.037103771125945e+03 1.91358e-09 5.62068e-09 2 7.157886104156745e+03 7.157886104156363e+03 3.81988e-10 2.72858e-08 3 -3.176686396750655e+03 -3.176686396751352e+03 6.97128e-10 7.63430e-09 ----------------------------------------------------------------------------------------------------- 12 user08 1 -4.475994998056548e+03 -4.475994998059165e+03 2.61753e-09 1.81089e-08 2 3.445450280185346e+02 3.445450280184667e+02 6.79279e-11 8.08791e-09 3 3.541473762915303e+03 3.541473762911337e+03 3.96631e-09 1.56579e-08 ----------------------------------------------------------------------------------------------------- 13 user08 1 -4.082167699092335e+04 -4.082167699093108e+04 7.72707e-09 2.00387e-07 * 2 4.287964128110022e+04 4.287964128110096e+04 7.34872e-10 4.64323e-07 * 3 9.140021446569855e+03 9.140021446579505e+03 9.64974e-09 3.25781e-08 ----------------------------------------------------------------------------------------------------- 14 user08 1 1.291615733691423e+01 1.291615733692356e+01 9.32943e-12 1.83460e-09 2 1.180208318625304e+01 1.180208318670429e+01 4.51257e-10 3.52361e-09 3 -6.189912784968453e+00 -6.189912784942698e+00 2.57554e-11 1.61658e-08 ----------------------------------------------------------------------------------------------------- 15 user08 1 1.444422453734518e+03 1.444422453734948e+03 4.29964e-10 3.46599e-08 2 -1.137468526628273e+03 -1.137468526628580e+03 3.07182e-10 1.62863e-08 3 1.756701157193197e+02 1.756701157189145e+02 4.05180e-10 4.29856e-09 ----------------------------------------------------------------------------------------------------- 16 user08 1 -3.969588513443965e+02 -3.969588513447449e+02 3.48336e-10 9.65696e-09 2 9.419069345032557e+02 9.419069345027884e+02 4.67253e-10 2.33865e-09 3 -7.078693965274934e+02 -7.078693965267387e+02 7.54767e-10 1.52561e-08 ----------------------------------------------------------------------------------------------------- 17 user08 1 -5.502813084604786e+02 -5.502813084622449e+02 1.76624e-09 4.27769e-09 2 -5.113472955764188e+02 -5.113472955764084e+02 1.04023e-11 7.30751e-09 3 5.777330580595113e+02 5.777330580594945e+02 1.68257e-11 5.98686e-09 ----------------------------------------------------------------------------------------------------- 18 user08 1 -7.159859784839325e+02 -7.159859784823431e+02 1.58946e-09 3.88809e-09 2 3.764378582997095e+02 3.764378582996715e+02 3.80851e-11 9.79981e-11 3 -7.137390064272483e+02 -7.137390064256994e+02 1.54898e-09 2.41528e-09 ----------------------------------------------------------------------------------------------------- 19 user08 1 -4.514726170269064e+03 -4.514726170274532e+03 5.46788e-09 3.38068e-08 2 -3.698094241465607e+03 -3.698094241468413e+03 2.80625e-09 1.39107e-08 3 9.841425931463680e+02 9.841425931468523e+02 4.84306e-10 1.21299e-08 ----------------------------------------------------------------------------------------------------- 20 user08 1 -1.523629850495357e+03 -1.523629850497658e+03 2.30034e-09 1.42807e-08 2 2.074240073091893e+02 2.074240073093233e+02 1.34008e-10 9.46932e-09 3 6.820358725908668e+02 6.820358725919828e+02 1.11595e-09 9.09654e-09 ----------------------------------------------------------------------------------------------------- 21 user08 1 2.343843848040398e+03 2.343843848037417e+03 2.98178e-09 9.47739e-09 2 -4.019297475359028e+03 -4.019297475357822e+03 1.20554e-09 7.58291e-09 3 -2.334235088056827e+03 -2.334235088059055e+03 2.22781e-09 5.01177e-09 ----------------------------------------------------------------------------------------------------- 22 user08 1 7.041652599603164e+01 7.041652599827283e+01 2.24119e-09 8.56596e-08 2 1.916582411672299e+02 1.916582411680800e+02 8.50093e-10 2.10349e-09 3 1.951223614398283e+02 1.951223614397999e+02 2.83933e-11 4.79806e-08 ----------------------------------------------------------------------------------------------------- 23 user08 1 5.319243878406319e+02 5.319243878410381e+02 4.06203e-10 7.07973e-09 2 -1.215053630477829e+02 -1.215053630475937e+02 1.89132e-10 7.12006e-10 3 2.593950691943252e+02 2.593950691958225e+02 1.49737e-09 9.43515e-09 ----------------------------------------------------------------------------------------------------- 24 user08 1 3.047721883611233e+03 3.047721883613697e+03 2.46428e-09 1.08939e-08 2 6.478371695948631e+03 6.478371695947967e+03 6.63931e-10 5.13000e-08 3 2.269926882293347e+03 2.269926882293014e+03 3.32875e-10 3.25604e-08 ----------------------------------------------------------------------------------------------------- 25 user08 1 -1.772545195882458e+04 -1.772545195882684e+04 2.26282e-09 5.51663e-08 2 -3.675670955283150e+03 -3.675670955281773e+03 1.37652e-09 1.71303e-08 3 -6.408377861743897e+03 -6.408377861758051e+03 1.41536e-08 2.22471e-08 ----------------------------------------------------------------------------------------------------- 26 user08 1 -4.508238893774279e+03 -4.508238893770435e+03 3.84443e-09 2.07892e-08 2 3.277944961614815e+03 3.277944961615592e+03 7.76254e-10 9.77752e-09 3 -1.246755209952750e+03 -1.246755209953839e+03 1.08867e-09 1.16524e-08 ----------------------------------------------------------------------------------------------------- 27 user08 1 1.659385282901961e+04 1.659385282901974e+04 1.27329e-10 1.11613e-08 2 3.283000869455015e+03 3.283000869453205e+03 1.80989e-09 5.93263e-09 3 7.493660482298876e+03 7.493660482294824e+03 4.05180e-09 2.75086e-08 ----------------------------------------------------------------------------------------------------- 28 user08 1 -4.938261400123717e+01 -4.938261400101315e+01 2.24020e-10 2.70576e-09 2 9.538928073509680e+01 9.538928073665362e+01 1.55681e-09 2.38508e-09 3 4.367152830392491e+01 4.367152830426225e+01 3.37344e-10 2.78619e-09 ----------------------------------------------------------------------------------------------------- 29 user08 1 3.019441387647582e+03 3.019441387646724e+03 8.58108e-10 1.43295e-08 2 -1.020113024711288e+04 -1.020113024711092e+04 1.95905e-09 3.21852e-08 3 -1.034371077767967e+04 -1.034371077768648e+04 6.81030e-09 7.05149e-08 ----------------------------------------------------------------------------------------------------- 30 user08 1 8.213490325793473e+02 8.213490325788077e+02 5.39558e-10 3.78589e-09 2 1.965421279916086e+03 1.965421279915190e+03 8.96534e-10 9.77593e-09 3 -3.462766322872497e+02 -3.462766322877809e+02 5.31202e-10 5.38466e-09 ----------------------------------------------------------------------------------------------------- 31 user08 1 -7.370462399222902e+02 -7.370462399214987e+02 7.91488e-10 2.84444e-09 2 -2.008598529286907e+03 -2.008598529286751e+03 1.56660e-10 2.39177e-08 3 4.026157145441998e+02 4.026157145411316e+02 3.06818e-09 8.95534e-09 ----------------------------------------------------------------------------------------------------- 32 user08 1 2.817945560661793e+03 2.817945560660342e+03 1.45064e-09 3.46909e-08 2 9.315524646372998e+03 9.315524646376814e+03 3.81624e-09 1.33221e-07 * 3 1.218724118993635e+04 1.218724118993918e+04 2.83217e-09 1.18160e-07 ----------------------------------------------------------------------------------------------------- * 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 = 14, direction = 2: |F_model - F_numer| error = ----------------------- = 3.82354e-11 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 = user09 | a0 = 1.5436792373657227 | (Configuration in file "config-user09.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user09 1 -2.176475452016035e+03 -2.176475452014628e+03 1.40744e-09 3.02771e-09 2 2.738060517953385e+02 2.738060517947006e+02 6.37897e-10 4.42623e-09 3 -2.061618866877712e+03 -2.061618866877043e+03 6.69388e-10 1.77092e-08 ----------------------------------------------------------------------------------------------------- 2 user09 1 1.364264832470454e+02 1.364264832469927e+02 5.26938e-11 9.03810e-11 2 7.408554438631988e+01 7.408554438629965e+01 2.02363e-11 2.71797e-10 3 -2.173478689284894e+02 -2.173478689285657e+02 7.62554e-11 1.33846e-09 ----------------------------------------------------------------------------------------------------- 3 user09 1 2.115867158442272e+03 2.115867158440373e+03 1.89948e-09 4.88717e-09 2 -4.049458090526402e+02 -4.049458090523758e+02 2.64436e-10 1.52926e-09 3 2.105474794942085e+03 2.105474794942593e+03 5.07953e-10 1.99211e-08 ----------------------------------------------------------------------------------------------------- 4 user09 1 -1.968437493497230e+02 -1.968437493496134e+02 1.09594e-10 4.74560e-09 2 -8.853778097491704e+01 -8.853778097495990e+01 4.28599e-11 5.68818e-10 3 1.220218869061268e+02 1.220218869063778e+02 2.51006e-10 2.14955e-09 ----------------------------------------------------------------------------------------------------- 5 user09 1 -2.112371637873033e+00 -2.112371637969134e+00 9.61009e-11 1.22392e-09 2 9.383593348441789e-01 9.383593346907407e-01 1.53438e-10 4.62958e-10 3 -1.356757693262688e+01 -1.356757693244434e+01 1.82542e-10 3.50356e-10 ----------------------------------------------------------------------------------------------------- 6 user09 1 6.857145212428668e+03 6.857145212428876e+03 2.08274e-10 9.46784e-10 2 -2.785099551074795e+04 -2.785099551073289e+04 1.50540e-08 2.51344e-07 * 3 -9.311597374223336e+02 -9.311597374227404e+02 4.06772e-10 1.62831e-08 ----------------------------------------------------------------------------------------------------- 7 user09 1 1.166062833971872e+02 1.166062833977987e+02 6.11550e-10 1.12857e-09 2 -6.350599156597013e+02 -6.350599156598516e+02 1.50294e-10 3.13594e-09 3 2.244356855216072e+02 2.244356855211514e+02 4.55856e-10 6.25741e-09 ----------------------------------------------------------------------------------------------------- 8 user09 1 -4.766977353881519e+03 -4.766977353878526e+03 2.99315e-09 1.05338e-08 2 -8.134244486998618e+03 -8.134244486992307e+03 6.31098e-09 2.62817e-08 3 -6.122476728922687e+03 -6.122476728921394e+03 1.29239e-09 8.98672e-09 ----------------------------------------------------------------------------------------------------- 9 user09 1 -4.163877940780510e+04 -4.163877940782625e+04 2.11439e-08 1.64611e-07 * 2 -2.767502136427594e+04 -2.767502136431629e+04 4.03525e-08 7.50151e-08 3 -1.238063750856860e+04 -1.238063750856318e+04 5.42241e-09 4.97639e-08 ----------------------------------------------------------------------------------------------------- 10 user09 1 4.185461672620862e+04 4.185461672621537e+04 6.74481e-09 3.80416e-07 * 2 2.744945814339444e+04 2.744945814337104e+04 2.33995e-08 1.38982e-07 * 3 1.200992578664379e+04 1.200992578663407e+04 9.71886e-09 9.32596e-09 ----------------------------------------------------------------------------------------------------- 11 user09 1 -9.198967042851615e-01 -9.198967066932201e-01 2.40806e-09 1.16576e-08 2 1.473914204853735e+02 1.473914204848254e+02 5.48141e-10 3.82025e-09 3 -1.344356834859613e+02 -1.344356834855979e+02 3.63428e-10 6.14170e-09 ----------------------------------------------------------------------------------------------------- 12 user09 1 -2.061371618950131e+02 -2.061371618937229e+02 1.29018e-09 3.47239e-09 2 2.130277418951665e+02 2.130277418945497e+02 6.16836e-10 6.50232e-10 3 3.817250962287947e+02 3.817250962278545e+02 9.40133e-10 5.50534e-09 ----------------------------------------------------------------------------------------------------- 13 user09 1 -7.825479984159082e+03 -7.825479984160224e+03 1.14233e-09 1.76360e-08 2 2.818112076166978e+04 2.818112076166098e+04 8.80755e-09 2.03352e-07 * 3 -1.552732192868891e+03 -1.552732192869362e+03 4.70209e-10 1.21706e-08 ----------------------------------------------------------------------------------------------------- 14 user09 1 4.184927940449946e+01 4.184927940424112e+01 2.58339e-10 2.91669e-09 2 2.627481135583896e+02 2.627481135582157e+02 1.73941e-10 3.93345e-09 3 -6.120744461894479e+01 -6.120744461895556e+01 1.07647e-11 2.56171e-09 ----------------------------------------------------------------------------------------------------- 15 user09 1 6.822273766319341e+03 6.822273766319152e+03 1.89175e-10 4.98248e-08 2 4.570670172344861e+03 4.570670172344880e+03 1.90994e-11 2.42817e-08 3 1.702952416877495e+02 1.702952416887158e+02 9.66281e-10 8.66643e-09 ----------------------------------------------------------------------------------------------------- 16 user09 1 -3.508804467182127e+04 -3.508804467182391e+04 2.64117e-09 3.96285e-07 * 2 -1.205727446538191e+04 -1.205727446538633e+04 4.41287e-09 9.20463e-08 * 3 -5.420995746953649e+04 -5.420995746954712e+04 1.06229e-08 2.13186e-07 * ----------------------------------------------------------------------------------------------------- 17 user09 1 -5.023260503641124e+03 -5.023260503644852e+03 3.72802e-09 2.42435e-08 2 -1.953686466626873e+03 -1.953686466628689e+03 1.81581e-09 1.62845e-09 3 -1.017933117988631e+03 -1.017933117989240e+03 6.08679e-10 5.32771e-09 ----------------------------------------------------------------------------------------------------- 18 user09 1 -8.597722345363925e+02 -8.597722345369009e+02 5.08408e-10 6.59884e-09 2 -7.783701204441664e+02 -7.783701204418762e+02 2.29022e-09 6.64659e-09 3 -1.732661436603700e+03 -1.732661436604163e+03 4.63388e-10 2.19075e-09 ----------------------------------------------------------------------------------------------------- 19 user09 1 5.197773056293147e+03 5.197773056292106e+03 1.04137e-09 3.43607e-08 2 1.098084032317084e+03 1.098084032316311e+03 7.72616e-10 2.23713e-09 3 9.384749705613146e+02 9.384749705597677e+02 1.54694e-09 8.67283e-09 ----------------------------------------------------------------------------------------------------- 20 user09 1 -2.144410852937553e+02 -2.144410852930808e+02 6.74504e-10 4.07860e-09 2 7.188158851480307e+02 7.188158851490622e+02 1.03148e-09 3.54230e-08 3 1.501386956933344e+02 1.501386956920558e+02 1.27858e-09 4.47548e-09 ----------------------------------------------------------------------------------------------------- 21 user09 1 -1.156613075353193e+04 -1.156613075352435e+04 7.57973e-09 1.19726e-07 * 2 -1.261794164310809e+04 -1.261794164309899e+04 9.09313e-09 1.80644e-08 3 -3.705214335383941e+03 -3.705214335388328e+03 4.38740e-09 2.45282e-08 ----------------------------------------------------------------------------------------------------- 22 user09 1 1.313277039620360e+04 1.313277039619597e+04 7.62702e-09 4.66589e-08 2 1.103216973701751e+04 1.103216973701165e+04 5.86078e-09 8.61710e-08 3 6.620476295995204e+03 6.620476295992711e+03 2.49292e-09 7.74071e-09 ----------------------------------------------------------------------------------------------------- 23 user09 1 6.547846421951557e+01 6.547846421957651e+01 6.09361e-11 1.53589e-09 2 -1.010684367267339e+02 -1.010684367269282e+02 1.94348e-10 3.51548e-09 3 1.296690282096469e+02 1.296690282108480e+02 1.20113e-09 3.06304e-09 ----------------------------------------------------------------------------------------------------- 24 user09 1 5.041083500460889e+03 5.041083500456136e+03 4.75302e-09 1.14414e-08 2 -8.212819405560542e+03 -8.212819405556034e+03 4.50746e-09 5.88443e-08 3 3.255067034071656e+03 3.255067034072917e+03 1.26101e-09 1.07643e-08 ----------------------------------------------------------------------------------------------------- 25 user09 1 -7.718662803564395e+01 -7.718662803562459e+01 1.93552e-11 1.55539e-08 2 5.722199588789000e+01 5.722199588765776e+01 2.32241e-10 7.13180e-09 3 -1.114894610268572e+01 -1.114894610069738e+01 1.98833e-09 3.60324e-09 ----------------------------------------------------------------------------------------------------- 26 user09 1 1.676719816495122e+02 1.676719816470781e+02 2.43409e-09 3.93165e-08 2 7.190252901000368e+01 7.190252900870355e+01 1.30012e-09 3.39976e-09 3 -1.368953301025157e+02 -1.368953301025144e+02 1.36424e-12 3.97947e-09 ----------------------------------------------------------------------------------------------------- 27 user09 1 -4.707579132093757e+03 -4.707579132095761e+03 2.00453e-09 8.95034e-09 2 8.567241526683349e+03 8.567241526696806e+03 1.34569e-08 1.21119e-07 * 3 -1.275750825367689e+03 -1.275750825367539e+03 1.50067e-10 5.42354e-09 ----------------------------------------------------------------------------------------------------- 28 user09 1 -1.304159300483974e+02 -1.304159300486413e+02 2.43915e-10 4.21434e-09 2 1.605712054552054e+01 1.605712054441429e+01 1.10625e-09 1.97366e-09 3 1.205714968749502e+02 1.205714968748351e+02 1.15108e-10 2.42122e-08 ----------------------------------------------------------------------------------------------------- 29 user09 1 -2.171147678715824e+03 -2.171147678715175e+03 6.48470e-10 1.29394e-08 2 5.708393675176279e+03 5.708393675183064e+03 6.78483e-09 1.55433e-08 3 5.137964412730868e+03 5.137964412729418e+03 1.45064e-09 1.13623e-08 ----------------------------------------------------------------------------------------------------- 30 user09 1 3.527574431129264e+04 3.527574431128310e+04 9.53878e-09 1.35704e-07 * 2 1.208479729341338e+04 1.208479729341347e+04 8.91305e-11 8.97489e-08 * 3 5.407839519692335e+04 5.407839519697612e+04 5.27652e-08 6.63713e-08 ----------------------------------------------------------------------------------------------------- 31 user09 1 1.061912776987488e+00 1.061912776672940e+00 3.14548e-10 2.94865e-09 2 -1.472792577883811e+01 -1.472792577888688e+01 4.87734e-11 3.39759e-09 3 4.541968330261144e-01 4.541968337717811e-01 7.45667e-10 1.54856e-09 ----------------------------------------------------------------------------------------------------- 32 user09 1 -1.746645371772061e+02 -1.746645371791856e+02 1.97952e-09 1.58870e-08 2 -3.236772726647337e+00 -3.236772726741727e+00 9.43898e-11 1.40460e-08 3 1.196552498884112e+02 1.196552498884427e+02 3.15481e-11 1.19765e-08 ----------------------------------------------------------------------------------------------------- * 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 = ----------------------- = 2.61775e-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 = user10 | a0 = 1.5436792373657227 | (Configuration in file "config-user10.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user10 1 -1.204002282735613e+04 -1.204002282735399e+04 2.13731e-09 1.11722e-07 * 2 -6.479957798326002e+03 -6.479957798329704e+03 3.70164e-09 5.21713e-08 3 -1.003920937386166e+04 -1.003920937385929e+04 2.37378e-09 9.91677e-08 * ----------------------------------------------------------------------------------------------------- 2 user10 1 -2.052196116212126e+03 -2.052196116212037e+03 8.82210e-11 2.42003e-08 2 2.186562187889664e+04 2.186562187890900e+04 1.23655e-08 6.32499e-08 3 -1.407065377837258e+04 -1.407065377837163e+04 9.47693e-10 1.34807e-07 * ----------------------------------------------------------------------------------------------------- 3 user10 1 1.315418350846309e+04 1.315418350846033e+04 2.76123e-09 9.11150e-08 2 -1.470702742872106e+04 -1.470702742872364e+04 2.57933e-09 1.56730e-07 * 3 2.491998115198254e+04 2.491998115198201e+04 5.34783e-10 2.59977e-07 * ----------------------------------------------------------------------------------------------------- 4 user10 1 -1.980330214625749e+03 -1.980330214626272e+03 5.22505e-10 1.76180e-08 2 -1.272074071583605e+04 -1.272074071582856e+04 7.48514e-09 2.80434e-08 3 6.364754469400269e+03 6.364754469398827e+03 1.44155e-09 4.50163e-08 ----------------------------------------------------------------------------------------------------- 5 user10 1 1.008889738487773e+03 1.008889738487547e+03 2.26350e-10 3.43221e-09 2 -7.163706847147931e+02 -7.163706847148881e+02 9.49285e-11 2.04773e-09 3 -8.113825552124980e+02 -8.113825552130090e+02 5.11022e-10 9.92259e-09 ----------------------------------------------------------------------------------------------------- 6 user10 1 2.367165122995045e+03 2.367165122993072e+03 1.97315e-09 5.25552e-09 2 -2.120903715978225e+03 -2.120903715978954e+03 7.28960e-10 9.14861e-09 3 -5.551599786394414e+03 -5.551599786398010e+03 3.59614e-09 1.38698e-08 ----------------------------------------------------------------------------------------------------- 7 user10 1 4.066872840323999e+00 4.066872840292110e+00 3.18892e-11 4.19099e-10 2 -2.639714013451879e+01 -2.639714013480971e+01 2.90925e-10 1.00383e-08 3 2.317309639451536e+01 2.317309639500650e+01 4.91141e-10 4.23324e-10 ----------------------------------------------------------------------------------------------------- 8 user10 1 -2.392065774652253e+03 -2.392065774649940e+03 2.31285e-09 8.01811e-09 2 2.140713804140342e+03 2.140713804140518e+03 1.75987e-10 5.42741e-09 3 5.533122565119824e+03 5.533122565124254e+03 4.43015e-09 2.96304e-08 ----------------------------------------------------------------------------------------------------- 9 user10 1 1.916173364305063e+03 1.916173364304240e+03 8.23093e-10 1.19157e-08 2 1.276591806798687e+04 1.276591806797438e+04 1.24855e-08 7.57354e-08 3 -6.340058766101082e+03 -6.340058766100299e+03 7.83075e-10 4.54302e-08 ----------------------------------------------------------------------------------------------------- 10 user10 1 -2.098544605575370e+04 -2.098544605574657e+04 7.13044e-09 1.03246e-08 2 2.511539214672586e+04 2.511539214673862e+04 1.27620e-08 5.38239e-08 3 1.705412670972124e+03 1.705412670972894e+03 7.70569e-10 5.71140e-09 ----------------------------------------------------------------------------------------------------- 11 user10 1 -1.242489439224741e+04 -1.242489439225218e+04 4.76575e-09 1.29257e-08 2 -1.138551690364544e+04 -1.138551690364235e+04 3.08501e-09 2.95640e-08 3 3.452982902555872e+03 3.452982902554481e+03 1.39153e-09 2.30698e-08 ----------------------------------------------------------------------------------------------------- 12 user10 1 -1.072910885372599e+03 -1.072910885371457e+03 1.14187e-09 1.10164e-07 * 2 5.926572990742127e+03 5.926572990740254e+03 1.87356e-09 1.33477e-08 3 -3.581505750013293e+03 -3.581505750014403e+03 1.11049e-09 4.18686e-09 ----------------------------------------------------------------------------------------------------- 13 user10 1 1.837468453794393e+04 1.837468453794586e+04 1.92813e-09 5.58648e-08 2 -2.496230679699204e+04 -2.496230679699235e+04 3.09228e-10 9.86220e-08 3 -6.435225937326261e+03 -6.435225937327983e+03 1.72167e-09 5.19194e-08 ----------------------------------------------------------------------------------------------------- 14 user10 1 1.441490169424520e+01 1.441490169465286e+01 4.07663e-10 1.26860e-09 2 5.220120321527178e+01 5.220120321464548e+01 6.26301e-10 8.54989e-10 3 -4.508280659265117e+01 -4.508280659307787e+01 4.26695e-10 2.19231e-09 ----------------------------------------------------------------------------------------------------- 15 user10 1 -6.118952541806915e+00 -6.118952541666790e+00 1.40125e-10 1.91886e-09 2 -4.256297954906356e+01 -4.256297954908261e+01 1.90568e-11 4.59974e-09 3 5.607848031481380e+01 5.607848031482660e+01 1.27969e-11 9.22732e-10 ----------------------------------------------------------------------------------------------------- 16 user10 1 1.505280936851675e+04 1.505280936852601e+04 9.26048e-09 6.29116e-08 2 1.084132290694697e+04 1.084132290694015e+04 6.81757e-09 3.46026e-08 3 5.733386590873806e+02 5.733386590885411e+02 1.16052e-09 7.13351e-09 ----------------------------------------------------------------------------------------------------- 17 user10 1 -8.107967170702047e+00 -8.107967170458124e+00 2.43922e-10 5.96893e-10 2 -2.567279602747225e+01 -2.567279602757964e+01 1.07388e-10 7.10281e-09 3 -1.371917520249782e+01 -1.371917520248276e+01 1.50653e-11 4.18391e-09 ----------------------------------------------------------------------------------------------------- 18 user10 1 1.050794925631679e+03 1.050794925631889e+03 2.10775e-10 5.91308e-09 2 -1.380394615501124e+03 -1.380394615502319e+03 1.19530e-09 1.17111e-08 3 5.081144760825795e+02 5.081144760825937e+02 1.42109e-11 1.14431e-09 ----------------------------------------------------------------------------------------------------- 19 user10 1 -5.709244487703196e+02 -5.709244487703153e+02 4.32010e-12 2.32774e-09 2 4.345188868233472e+01 4.345188868245812e+01 1.23400e-10 2.26152e-09 3 3.005552750240346e+02 3.005552750238356e+02 1.98952e-10 1.07922e-08 ----------------------------------------------------------------------------------------------------- 20 user10 1 -2.810721162193727e+01 -2.810721162191959e+01 1.76819e-11 6.98442e-10 2 -1.374459367077440e-01 -1.374459370258139e-01 3.18070e-10 3.09252e-09 3 6.241364956358019e+01 6.241364956329017e+01 2.90015e-10 3.60198e-09 ----------------------------------------------------------------------------------------------------- 21 user10 1 2.753771175690679e+00 2.753771175849117e+00 1.58439e-10 9.65355e-09 2 -5.503200513020939e+02 -5.503200513019484e+02 1.45519e-10 5.56815e-09 3 -8.049737600652453e+02 -8.049737600653696e+02 1.24260e-10 3.08501e-09 ----------------------------------------------------------------------------------------------------- 22 user10 1 9.947857391642090e+02 9.947857391639699e+02 2.39083e-10 5.42775e-09 2 -1.071554499255717e+03 -1.071554499255245e+03 4.71346e-10 4.50814e-09 3 -3.266233781940154e+03 -3.266233781941328e+03 1.17416e-09 5.06725e-09 ----------------------------------------------------------------------------------------------------- 23 user10 1 1.234115477627801e+03 1.234115477626807e+03 9.93850e-10 7.67341e-09 2 -2.845579692542996e+03 -2.845579692543385e+03 3.88354e-10 1.96101e-08 3 4.535878063599693e+02 4.535878063608108e+02 8.41510e-10 4.96368e-09 ----------------------------------------------------------------------------------------------------- 24 user10 1 -5.680511751027034e+01 -5.680511751211947e+01 1.84913e-09 1.22557e-08 2 5.500163458378287e+02 5.500163458372130e+02 6.15728e-10 4.33738e-09 3 7.850934364028983e+02 7.850934364031480e+02 2.49656e-10 3.87718e-09 ----------------------------------------------------------------------------------------------------- 25 user10 1 -1.006013794300855e+03 -1.006013794301424e+03 5.69003e-10 3.68686e-09 2 -5.449199536295932e+03 -5.449199536304713e+03 8.78026e-09 4.20323e-08 3 1.457748690383137e+03 1.457748690384665e+03 1.52750e-09 2.95222e-09 ----------------------------------------------------------------------------------------------------- 26 user10 1 2.484188839467515e+02 2.484188839464347e+02 3.16817e-10 3.42709e-09 2 5.430537002493625e+02 5.430537002502391e+02 8.76639e-10 8.48559e-10 3 5.575878681960547e+02 5.575878681961984e+02 1.43700e-10 6.92523e-09 ----------------------------------------------------------------------------------------------------- 27 user10 1 1.616553341800548e+03 1.616553341800594e+03 4.59295e-11 4.93446e-09 2 -8.779362469412732e+02 -8.779362469415785e+02 3.05249e-10 8.65191e-09 3 1.092925331196216e+03 1.092925331196323e+03 1.06638e-10 2.38379e-09 ----------------------------------------------------------------------------------------------------- 28 user10 1 -7.870382564006638e+02 -7.870382564011943e+02 5.30463e-10 2.32717e-09 2 1.627920709152675e+03 1.627920709152710e+03 3.47882e-11 2.58851e-08 3 6.127567422230265e+02 6.127567422226151e+02 4.11433e-10 6.21390e-09 ----------------------------------------------------------------------------------------------------- 29 user10 1 -2.455288935780466e+03 -2.455288935780407e+03 5.91172e-11 4.47017e-09 2 -7.456840473736568e+02 -7.456840473740980e+02 4.41219e-10 1.87129e-10 3 -1.335009634277915e+03 -1.335009634277954e+03 3.95630e-11 3.22643e-09 ----------------------------------------------------------------------------------------------------- 30 user10 1 1.753203887733409e+01 1.753203887752792e+01 1.93836e-10 1.33636e-09 2 2.322160412626699e+01 2.322160412625719e+01 9.80194e-12 5.43618e-10 3 -4.065593909428890e+01 -4.065593909318565e+01 1.10325e-09 3.83888e-09 ----------------------------------------------------------------------------------------------------- 31 user10 1 3.094792544760413e+03 3.094792544759370e+03 1.04319e-09 1.40958e-07 * 2 -2.489640775019421e+03 -2.489640775020378e+03 9.56334e-10 2.70702e-08 3 3.100367789531003e+03 3.100367789531296e+03 2.92857e-10 2.24586e-08 ----------------------------------------------------------------------------------------------------- 32 user10 1 -2.285863187913652e+03 -2.285863187914193e+03 5.40695e-10 3.48109e-09 2 7.102496623391056e+03 7.102496623392613e+03 1.55705e-09 4.71828e-08 3 7.753159836646909e+02 7.753159836648421e+02 1.51203e-10 9.54014e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 2.31414e-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 = user11 | a0 = 1.5436792373657227 | (Configuration in file "config-user11.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user11 1 -2.625596618699366e+01 -2.625596618707239e+01 7.87210e-11 5.20508e-10 2 -2.089846564181036e+01 -2.089846564191082e+01 1.00464e-10 1.98526e-09 3 -1.447385244851280e+01 -1.447385244817762e+01 3.35177e-10 7.39211e-10 ----------------------------------------------------------------------------------------------------- 2 user11 1 1.236894808366324e+01 1.236894808367885e+01 1.56160e-11 4.85445e-10 2 4.974134210488852e+00 4.974134210621468e+00 1.32617e-10 5.25064e-10 3 -3.259136160846378e+00 -3.259136161240145e+00 3.93767e-10 1.53145e-09 ----------------------------------------------------------------------------------------------------- 3 user11 1 2.357304887594874e+01 2.357304887602562e+01 7.68807e-11 6.32411e-10 2 8.665564751661092e+00 8.665564751564009e+00 9.70832e-11 9.73937e-10 3 1.513063841426928e+01 1.513063841441359e+01 1.44308e-10 5.69431e-10 ----------------------------------------------------------------------------------------------------- 4 user11 1 -1.272437907475107e+02 -1.272437907474429e+02 6.77716e-11 3.08233e-10 2 -6.114914123300310e+01 -6.114914123311632e+01 1.13225e-10 8.03723e-10 3 2.496134518952399e+01 2.496134518943230e+01 9.16955e-11 2.24847e-09 ----------------------------------------------------------------------------------------------------- 5 user11 1 -3.535032089043519e+04 -3.535032089043866e+04 3.47063e-09 3.38696e-08 2 3.883312157002374e+03 3.883312157002270e+03 1.03682e-10 1.56742e-08 3 -1.752534531365395e+04 -1.752534531365988e+04 5.92627e-09 9.26302e-08 ----------------------------------------------------------------------------------------------------- 6 user11 1 2.419492177036217e+04 2.419492177035216e+04 1.00044e-08 3.64198e-08 2 6.649273138821662e+04 6.649273138824222e+04 2.55968e-08 1.97571e-07 * 3 -5.943901315689899e+04 -5.943901315689681e+04 2.18279e-09 3.57686e-08 ----------------------------------------------------------------------------------------------------- 7 user11 1 1.082120417082579e+04 1.082120417082491e+04 8.82210e-10 7.94862e-08 2 -7.561579202867474e+04 -7.561579202867034e+04 4.39468e-09 1.48066e-07 * 3 7.138153402006862e+04 7.138153402008719e+04 1.85682e-08 7.43967e-07 * ----------------------------------------------------------------------------------------------------- 8 user11 1 2.184572774770816e+02 2.184572774775764e+02 4.94822e-10 1.61216e-09 2 5.031795409102607e+03 5.031795409109704e+03 7.09679e-09 2.63126e-08 3 5.302738651743131e+03 5.302738651741996e+03 1.13414e-09 2.41926e-08 ----------------------------------------------------------------------------------------------------- 9 user11 1 1.335980431077181e+03 1.335980431079427e+03 2.24622e-09 4.84670e-09 2 -1.398016036401911e+04 -1.398016036400565e+04 1.34569e-08 6.31917e-09 3 -1.690391357339154e+04 -1.690391357339710e+04 5.55883e-09 1.84173e-07 * ----------------------------------------------------------------------------------------------------- 10 user11 1 -7.516025969697151e+03 -7.516025969692399e+03 4.75120e-09 4.58040e-08 2 -1.747030355145245e+03 -1.747030355145831e+03 5.85487e-10 1.85037e-09 3 -2.807402144927762e+03 -2.807402144928148e+03 3.86081e-10 8.17636e-09 ----------------------------------------------------------------------------------------------------- 11 user11 1 1.174151882710072e+02 1.174151882712744e+02 2.67264e-10 5.09542e-09 2 6.539179133905650e+01 6.539179133831024e+01 7.46255e-10 2.00262e-09 3 -4.382207352241030e+01 -4.382207352320529e+01 7.94991e-10 1.21783e-09 ----------------------------------------------------------------------------------------------------- 12 user11 1 -1.400235442643648e+03 -1.400235442644212e+03 5.64569e-10 1.55071e-08 2 1.397526426771464e+04 1.397526426771651e+04 1.87538e-09 1.07593e-08 3 1.689407224478576e+04 1.689407224478045e+04 5.30781e-09 1.63978e-07 * ----------------------------------------------------------------------------------------------------- 13 user11 1 1.702567893628186e+02 1.702567893627309e+02 8.76810e-11 4.45411e-09 2 -7.327865264345141e+02 -7.327865264352207e+02 7.06564e-10 5.23880e-09 3 -3.997173291944536e+02 -3.997173291948246e+02 3.71017e-10 2.17216e-09 ----------------------------------------------------------------------------------------------------- 14 user11 1 4.153129522810273e+01 4.153129522724937e+01 8.53355e-10 5.80314e-10 2 2.495312011960407e+01 2.495312011940332e+01 2.00750e-10 2.67388e-09 3 -1.369474529172782e+01 -1.369474529187533e+01 1.47509e-10 4.32212e-10 ----------------------------------------------------------------------------------------------------- 15 user11 1 1.741692800684712e+04 1.741692800684774e+04 6.25732e-10 3.91083e-08 2 1.820857861749385e+04 1.820857861749921e+04 5.35874e-09 1.12348e-07 3 -2.671576020096808e+04 -2.671576020098959e+04 2.15077e-08 9.89930e-08 ----------------------------------------------------------------------------------------------------- 16 user11 1 7.738514756163698e+03 7.738514756156501e+03 7.19683e-09 3.76422e-08 2 2.505519805266236e+03 2.505519805264043e+03 2.19279e-09 3.11543e-08 3 2.552768283301214e+03 2.552768283301650e+03 4.36557e-10 1.33437e-08 ----------------------------------------------------------------------------------------------------- 17 user11 1 -4.479565819413388e+01 -4.479565819459681e+01 4.62933e-10 5.06859e-09 2 -3.724355137642999e+01 -3.724355137614351e+01 2.86477e-10 3.36042e-09 3 2.206759595919889e+01 2.206759595901020e+01 1.88688e-10 1.30729e-08 ----------------------------------------------------------------------------------------------------- 18 user11 1 1.128527921603118e+03 1.128527921603197e+03 7.86713e-11 4.48699e-09 2 -5.549842554586874e+03 -5.549842554591735e+03 4.86125e-09 7.37455e-08 3 -6.205919592979454e+03 -6.205919592974850e+03 4.60386e-09 6.05314e-08 ----------------------------------------------------------------------------------------------------- 19 user11 1 4.114392283339820e+01 4.114392283328939e+01 1.08813e-10 6.18949e-09 2 -1.053359910140824e+00 -1.053359910271573e+00 1.30749e-10 2.46857e-09 3 1.745198788751174e+01 1.745198788806387e+01 5.52134e-10 1.31655e-08 ----------------------------------------------------------------------------------------------------- 20 user11 1 -2.011797347864604e+00 -2.011797348087430e+00 2.22827e-10 1.84301e-09 2 -2.432320529067463e+00 -2.432320527170841e+00 1.89662e-09 2.57333e-09 3 -3.547660000853142e+00 -3.547660000752458e+00 1.00684e-10 2.09534e-09 ----------------------------------------------------------------------------------------------------- 21 user11 1 4.018643096604185e+02 4.018643096597243e+02 6.94229e-10 1.50712e-08 2 -1.308900191684044e+03 -1.308900191685791e+03 1.74759e-09 1.10540e-08 3 -1.225894649210188e+03 -1.225894649210057e+03 1.30967e-10 7.06109e-09 ----------------------------------------------------------------------------------------------------- 22 user11 1 -1.366202011459061e+04 -1.366202011459811e+04 7.50151e-09 3.31165e-08 2 -2.244812372178534e+04 -2.244812372176998e+04 1.53632e-08 2.06895e-07 * 3 2.601228716299845e+04 2.601228716299055e+04 7.90533e-09 3.51392e-08 ----------------------------------------------------------------------------------------------------- 23 user11 1 3.368344290209431e+01 3.368344290209495e+01 6.32383e-13 6.68342e-09 2 -1.753779454096593e+01 -1.753779454067194e+01 2.93991e-10 2.93752e-09 3 2.864272751681675e+01 2.864272751673235e+01 8.44018e-11 3.50481e-09 ----------------------------------------------------------------------------------------------------- 24 user11 1 -3.967184098176610e+02 -3.967184098177802e+02 1.19144e-10 1.22795e-08 2 9.511821729231591e+02 9.511821729229117e+02 2.47383e-10 1.09443e-08 3 1.468575843340280e+03 1.468575843340819e+03 5.39330e-10 1.01249e-08 ----------------------------------------------------------------------------------------------------- 25 user11 1 -3.433400709639249e+02 -3.433400709638605e+02 6.44036e-11 4.62228e-09 2 -5.112392785435204e+02 -5.112392785449718e+02 1.45138e-09 8.09172e-09 3 -1.918339388778536e+03 -1.918339388777623e+03 9.12678e-10 1.99623e-08 ----------------------------------------------------------------------------------------------------- 26 user11 1 -3.441076167528121e+02 -3.441076167531052e+02 2.93085e-10 4.69760e-09 2 1.305327103751633e+01 1.305327103749610e+01 2.02327e-11 2.10077e-10 3 6.430555311197722e+02 6.430555311183595e+02 1.41279e-09 1.71339e-08 ----------------------------------------------------------------------------------------------------- 27 user11 1 -1.249530646314299e+03 -1.249530646312310e+03 1.98906e-09 2.18045e-08 2 5.615854633338687e+03 5.615854633331928e+03 6.75846e-09 3.52629e-08 3 6.043670072257224e+03 6.043670072253032e+03 4.19186e-09 2.38024e-08 ----------------------------------------------------------------------------------------------------- 28 user11 1 3.034619379485233e+02 3.034619379485412e+02 1.79057e-11 7.24185e-10 2 5.257612567577617e+02 5.257612567576789e+02 8.27640e-11 1.54454e-08 3 1.938744926667895e+03 1.938744926665390e+03 2.50475e-09 4.50518e-09 ----------------------------------------------------------------------------------------------------- 29 user11 1 -3.582879855113751e+03 -3.582879855115053e+03 1.30240e-09 1.61831e-08 2 4.682699583464564e+03 4.682699583468675e+03 4.11092e-09 6.78820e-08 3 8.119768058649021e+02 8.119768058657997e+02 8.97671e-10 7.56154e-09 ----------------------------------------------------------------------------------------------------- 30 user11 1 1.079342725487281e+04 1.079342725487529e+04 2.48656e-09 1.22536e-07 2 -8.965767006349331e+02 -8.965767006348416e+02 9.15179e-11 4.12535e-09 3 -1.544944663420295e+04 -1.544944663420805e+04 5.10045e-09 1.09017e-07 ----------------------------------------------------------------------------------------------------- 31 user11 1 2.507020966412805e+01 2.507020966333995e+01 7.88095e-10 2.15880e-08 2 -1.219455596496346e+01 -1.219455596648967e+01 1.52621e-09 4.45290e-09 3 4.664261419370468e+01 4.664261419361943e+01 8.52509e-11 5.86198e-09 ----------------------------------------------------------------------------------------------------- 32 user11 1 -1.077284445325351e+04 -1.077284445325290e+04 6.11180e-10 2.00598e-08 2 9.532237379658545e+02 9.532237379656244e+02 2.30102e-10 1.01675e-07 3 1.546522900032200e+04 1.546522900031340e+04 8.60200e-09 1.01794e-07 ----------------------------------------------------------------------------------------------------- * 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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 7.79758e-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 = user12 | a0 = 1.5436792373657227 | (Configuration in file "config-user12.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user12 1 1.317484179060488e+01 1.317484179057969e+01 2.51852e-11 4.37144e-11 2 -2.451995210107152e+02 -2.451995210107478e+02 3.26281e-11 2.40937e-09 3 -2.457126727361575e+02 -2.457126727362852e+02 1.27670e-10 1.97693e-09 ----------------------------------------------------------------------------------------------------- 2 user12 1 -4.561676171653697e+02 -4.561676171656748e+02 3.05135e-10 2.34894e-09 2 -9.055671695707993e+02 -9.055671695709237e+02 1.24487e-10 1.83354e-09 3 -6.989747426810710e+02 -6.989747426806987e+02 3.72324e-10 3.35467e-09 ----------------------------------------------------------------------------------------------------- 3 user12 1 1.367817027909257e+03 1.367817027909159e+03 9.84528e-11 3.81988e-09 2 -4.019908159315365e+03 -4.019908159311578e+03 3.78668e-09 4.77348e-09 3 -3.731573982266595e+03 -3.731573982267071e+03 4.76575e-10 3.95371e-08 ----------------------------------------------------------------------------------------------------- 4 user12 1 -7.395586419298733e+02 -7.395586419293554e+02 5.17844e-10 2.83057e-09 2 3.153179082968241e+03 3.153179082967558e+03 6.83031e-10 6.19684e-09 3 -2.127303714066114e+03 -2.127303714067790e+03 1.67574e-09 7.17728e-09 ----------------------------------------------------------------------------------------------------- 5 user12 1 -8.662727794817663e+02 -8.662727794821268e+02 3.60501e-10 4.77314e-09 2 6.087934164304143e+00 6.087934164176670e+00 1.27473e-10 2.83413e-09 3 -3.817997126478940e+02 -3.817997126479327e+02 3.87672e-11 2.84217e-10 ----------------------------------------------------------------------------------------------------- 6 user12 1 1.009377572926422e+01 1.009377572928687e+01 2.26503e-11 9.86640e-10 2 1.070608497697692e+02 1.070608497697931e+02 2.39027e-11 4.25118e-10 3 -3.143630657852734e+01 -3.143630657873753e+01 2.10189e-10 1.66832e-09 ----------------------------------------------------------------------------------------------------- 7 user12 1 8.486004671881078e+02 8.486004671894065e+02 1.29864e-09 1.34196e-09 2 -1.012643108963806e+02 -1.012643108969246e+02 5.44034e-10 1.36991e-09 3 4.200782155717820e+02 4.200782155716972e+02 8.48104e-11 1.12010e-09 ----------------------------------------------------------------------------------------------------- 8 user12 1 2.083314340696230e+04 2.083314340696681e+04 4.50746e-09 8.11997e-09 2 -1.437110013656904e+04 -1.437110013657749e+04 8.45102e-09 1.95960e-08 3 1.832836642296231e+04 1.832836642294634e+04 1.59671e-08 1.21348e-07 * ----------------------------------------------------------------------------------------------------- 9 user12 1 4.552283717817861e+00 4.552283717820672e+00 2.81108e-12 9.69529e-10 2 -3.673218329153713e+00 -3.673218329177025e+00 2.33120e-11 2.73417e-09 3 6.163187455825608e+00 6.163187456008347e+00 1.82739e-10 1.26030e-09 ----------------------------------------------------------------------------------------------------- 10 user12 1 -1.860029411128433e+01 -1.860029411130137e+01 1.70459e-11 4.05599e-08 2 9.389995340705436e+00 9.389995340862443e+00 1.57007e-10 1.99936e-09 3 -5.120747469932377e+01 -5.120747469861924e+01 7.04532e-10 2.04663e-09 ----------------------------------------------------------------------------------------------------- 11 user12 1 -2.051779602866794e+04 -2.051779602865425e+04 1.36970e-08 2.14659e-07 * 2 1.518432077968558e+04 1.518432077968677e+04 1.18962e-09 9.76324e-08 * 3 -1.760709375154340e+04 -1.760709375153665e+04 6.74845e-09 3.40151e-09 ----------------------------------------------------------------------------------------------------- 12 user12 1 -1.562705622124556e+01 -1.562705622133514e+01 8.95781e-11 2.43697e-09 2 -3.304164419182360e+00 -3.304164419060930e+00 1.21430e-10 3.77242e-10 3 2.007274821418457e+01 2.007274821433973e+01 1.55154e-10 1.63407e-09 ----------------------------------------------------------------------------------------------------- 13 user12 1 1.190674898759753e+02 1.190674898758315e+02 1.43814e-10 1.41077e-09 2 -1.938522615328812e+00 -1.938522615354175e+00 2.53626e-11 3.21651e-09 3 -1.399724403218835e+02 -1.399724403217309e+02 1.52596e-10 2.67408e-09 ----------------------------------------------------------------------------------------------------- 14 user12 1 3.316334974473605e+01 3.316334974435058e+01 3.85477e-10 3.32248e-09 2 1.168119196946291e+02 1.168119196946108e+02 1.82752e-11 3.87310e-09 3 -1.162706400398417e+02 -1.162706400395921e+02 2.49628e-10 1.20725e-09 ----------------------------------------------------------------------------------------------------- 15 user12 1 1.515294524778655e+03 1.515294524778926e+03 2.70802e-10 9.14929e-09 2 -4.678477006261859e+03 -4.678477006265342e+03 3.48246e-09 2.23181e-08 3 -6.609669316106166e+03 -6.609669316110168e+03 4.00178e-09 9.00127e-09 ----------------------------------------------------------------------------------------------------- 16 user12 1 -1.385574028853237e+01 -1.385574028841526e+01 1.17112e-10 5.18103e-10 2 4.681430848031790e+01 4.681430848045024e+01 1.32346e-10 1.61580e-08 3 9.461199070144153e+01 9.461199070128868e+01 1.52852e-10 1.45084e-09 ----------------------------------------------------------------------------------------------------- 17 user12 1 6.681465422606401e+02 6.681465422601239e+02 5.16252e-10 1.62356e-09 2 -2.929232356479631e+03 -2.929232356480570e+03 9.39053e-10 1.48912e-08 3 2.362185270801061e+03 2.362185270798547e+03 2.51430e-09 2.49156e-09 ----------------------------------------------------------------------------------------------------- 18 user12 1 -1.518999740668348e+03 -1.518999740667337e+03 1.01045e-09 4.18459e-09 2 4.074322965793985e+03 4.074322965793221e+03 7.63521e-10 1.47602e-08 3 3.542252662003879e+03 3.542252662004187e+03 3.07409e-10 1.02727e-09 ----------------------------------------------------------------------------------------------------- 19 user12 1 2.273994832734697e+01 2.273994832720725e+01 1.39721e-10 1.36548e-09 2 -4.109214665103310e+01 -4.109214665108561e+01 5.25020e-11 3.39739e-10 3 4.300123972632780e+01 4.300123972586352e+01 4.64283e-10 9.23603e-09 ----------------------------------------------------------------------------------------------------- 20 user12 1 -3.994238584433214e+01 -3.994238584441076e+01 7.86216e-11 8.67047e-10 2 3.850512201633901e+00 3.850512201455169e+00 1.78732e-10 1.98415e-09 3 4.172147103238410e+00 4.172147102907376e+00 3.31034e-10 2.90885e-09 ----------------------------------------------------------------------------------------------------- 21 user12 1 1.677910265447373e+02 1.677910265442937e+02 4.43663e-10 2.72775e-09 2 -1.767743969638562e+01 -1.767743969626426e+01 1.21357e-10 3.15456e-09 3 8.597282320872016e+01 8.597282320826726e+01 4.52900e-10 2.48117e-09 ----------------------------------------------------------------------------------------------------- 22 user12 1 1.035392072845274e+04 1.035392072845795e+04 5.20413e-09 9.99898e-08 * 2 -1.109567690468534e+04 -1.109567690467392e+04 1.14160e-08 1.48520e-08 3 -2.216915013381491e+03 -2.216915013382262e+03 7.71252e-10 1.11108e-08 ----------------------------------------------------------------------------------------------------- 23 user12 1 3.898727928842099e+01 3.898727928808674e+01 3.34254e-10 7.11530e-10 2 7.071250193284650e+00 7.071250193232455e+00 5.21947e-11 2.10451e-09 3 4.905049989793834e+01 4.905049989734734e+01 5.91001e-10 6.82078e-10 ----------------------------------------------------------------------------------------------------- 24 user12 1 -3.504601101338362e+03 -3.504601101338698e+03 3.36058e-10 3.69946e-08 2 -3.771509925482237e+03 -3.771509925483595e+03 1.35879e-09 1.84127e-09 3 4.919786651142015e+03 4.919786651140859e+03 1.15597e-09 4.63751e-09 ----------------------------------------------------------------------------------------------------- 25 user12 1 -9.227922593850559e+03 -9.227922593854038e+03 3.47973e-09 5.45515e-09 2 -1.241410662894182e+04 -1.241410662894435e+04 2.53021e-09 3.77167e-08 3 -5.041933300854382e+03 -5.041933300854186e+03 1.95541e-10 5.73982e-09 ----------------------------------------------------------------------------------------------------- 26 user12 1 9.174349184762825e+03 9.174349184762881e+03 5.63887e-11 2.29338e-08 2 1.274280681096358e+04 1.274280681095384e+04 9.73523e-09 1.21632e-07 * 3 4.470005412629387e+03 4.470005412630382e+03 9.94987e-10 5.21750e-08 * ----------------------------------------------------------------------------------------------------- 27 user12 1 2.961158323387594e+01 2.961158323442563e+01 5.49683e-10 1.76097e-08 2 -2.789843874356449e+02 -2.789843874355259e+02 1.18973e-10 6.71832e-09 3 5.524488598668877e+02 5.524488598668910e+02 3.29692e-12 1.18973e-08 ----------------------------------------------------------------------------------------------------- 28 user12 1 -4.828864117247453e+01 -4.828864117243132e+01 4.32152e-11 3.48000e-09 2 4.409340936964539e+01 4.409340936912729e+01 5.18106e-10 1.59396e-10 3 1.532452127948044e+01 1.532452127960452e+01 1.24073e-10 2.29203e-10 ----------------------------------------------------------------------------------------------------- 29 user12 1 -7.503565790588895e+03 -7.503565790593068e+03 4.17276e-09 1.46629e-08 2 1.443553168680428e+04 1.443553168680617e+04 1.88447e-09 2.03310e-07 * 3 -3.049837324913943e+03 -3.049837324912955e+03 9.87711e-10 2.82976e-08 ----------------------------------------------------------------------------------------------------- 30 user12 1 -1.389845273984256e+03 -1.389845273984449e+03 1.93040e-10 6.62862e-09 2 4.805814236952566e+03 4.805814236951567e+03 9.98625e-10 1.34833e-08 3 6.628101268505945e+03 6.628101268507075e+03 1.12959e-09 2.44208e-08 ----------------------------------------------------------------------------------------------------- 31 user12 1 6.629453606672090e+02 6.629453606676636e+02 4.54634e-10 2.52592e-08 2 1.500267169997062e+02 1.500267169994091e+02 2.97092e-10 2.93122e-09 3 5.139068264837192e+02 5.139068264834340e+02 2.85240e-10 5.54257e-09 ----------------------------------------------------------------------------------------------------- 32 user12 1 -2.355135921278103e+00 -2.355135921181065e+00 9.70375e-11 1.34260e-09 2 -8.470461022321873e+00 -8.470461022299194e+00 2.26787e-11 9.13726e-10 3 -5.800354717362401e+00 -5.800354717377883e+00 1.54818e-11 2.88141e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 7.93438e-11 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 = user13 | a0 = 1.5436792373657227 | (Configuration in file "config-user13.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user13 1 -2.384589983171357e+03 -2.384589983171365e+03 8.18545e-12 1.24178e-08 2 -2.607005513550445e+02 -2.607005513551738e+02 1.29319e-10 3.48604e-09 3 -2.570383669843910e+03 -2.570383669844515e+03 6.04814e-10 9.99307e-09 ----------------------------------------------------------------------------------------------------- 2 user13 1 -2.086943260834411e+03 -2.086943260833820e+03 5.91626e-10 1.25583e-08 2 1.966047927914705e+03 1.966047927913114e+03 1.59116e-09 1.89152e-09 3 -5.159165475679257e+02 -5.159165475685812e+02 6.55518e-10 8.21365e-09 ----------------------------------------------------------------------------------------------------- 3 user13 1 2.522672984567354e+03 2.522672984569710e+03 2.35650e-09 4.76089e-08 * 2 4.149789479253435e+01 4.149789479257385e+01 3.94920e-11 1.66590e-09 3 2.412185553616359e+03 2.412185553616143e+03 2.16005e-10 8.08404e-09 ----------------------------------------------------------------------------------------------------- 4 user13 1 -4.271074323949897e+02 -4.271074323950555e+02 6.57678e-11 5.28109e-09 2 -3.703294048371158e+02 -3.703294048370047e+02 1.11129e-10 8.61405e-10 3 -8.165579107800188e+02 -8.165579107802811e+02 2.62276e-10 2.05114e-09 ----------------------------------------------------------------------------------------------------- 5 user13 1 1.672878837162671e+03 1.672878837161958e+03 7.13271e-10 8.52606e-09 2 -2.007350261420885e+03 -2.007350261421047e+03 1.61435e-10 7.00766e-09 3 -7.818905760112295e+02 -7.818905760115018e+02 2.72280e-10 1.31035e-09 ----------------------------------------------------------------------------------------------------- 6 user13 1 -6.124358503594909e+02 -6.124358503594683e+02 2.26237e-11 4.22631e-09 2 2.162919704535425e+03 2.162919704536140e+03 7.14863e-10 9.56607e-09 3 -1.682367642498531e+03 -1.682367642498176e+03 3.54930e-10 3.16004e-09 ----------------------------------------------------------------------------------------------------- 7 user13 1 6.235561174181847e+02 6.235561174172976e+02 8.87098e-10 3.48462e-09 2 -2.153164369273644e+03 -2.153164369274220e+03 5.76165e-10 3.41925e-09 3 1.671549866779516e+03 1.671549866780210e+03 6.93717e-10 2.40129e-09 ----------------------------------------------------------------------------------------------------- 8 user13 1 4.083155689013072e+02 4.083155689012382e+02 6.90079e-11 1.06814e-09 2 -1.317481320997359e+01 -1.317481321004353e+01 6.99352e-11 1.12075e-09 3 1.083233222517664e+03 1.083233222517579e+03 8.57199e-11 1.51977e-09 ----------------------------------------------------------------------------------------------------- 9 user13 1 -2.260208013896421e+03 -2.260208013896721e+03 3.00133e-10 3.75530e-09 2 1.269918969389844e+02 1.269918969390562e+02 7.17364e-11 1.10848e-09 3 -2.484431057567199e+03 -2.484431057568130e+03 9.31323e-10 6.03950e-09 ----------------------------------------------------------------------------------------------------- 10 user13 1 2.653466112220881e+02 2.653466112219759e+02 1.12209e-10 9.81231e-10 2 1.267320880245766e+03 1.267320880245970e+03 2.03499e-10 5.72550e-09 3 -4.746288144199338e+02 -4.746288144197780e+02 1.55808e-10 1.19564e-09 ----------------------------------------------------------------------------------------------------- 11 user13 1 2.224659131503077e+03 2.224659131504959e+03 1.88129e-09 2.74181e-08 * 2 -1.525200684344331e+03 -1.525200684342446e+03 1.88425e-09 7.47968e-09 3 2.695364253147442e+03 2.695364253146007e+03 1.43564e-09 1.58479e-08 ----------------------------------------------------------------------------------------------------- 12 user13 1 -4.373574879746616e+02 -4.373574879744877e+02 1.73941e-10 4.00138e-09 2 2.551616807784028e+02 2.551616807783747e+02 2.81091e-11 7.97172e-10 3 5.428359730212432e+00 5.428359729960825e+00 2.51607e-10 2.06404e-09 ----------------------------------------------------------------------------------------------------- 13 user13 1 1.639174178279772e+01 1.639174178280510e+01 7.37543e-12 1.78080e-10 2 2.505644016372715e+01 2.505644016366746e+01 5.96891e-11 1.02003e-09 3 -3.612341404529799e+00 -3.612341404541421e+00 1.16218e-11 1.11549e-09 ----------------------------------------------------------------------------------------------------- 14 user13 1 2.013082073513441e+03 2.013082073513305e+03 1.36652e-10 7.80710e-09 2 -6.833833530985083e+02 -6.833833530981431e+02 3.65276e-10 3.61297e-10 3 -1.629592661048178e+03 -1.629592661049798e+03 1.62004e-09 5.49903e-09 ----------------------------------------------------------------------------------------------------- 15 user13 1 2.041618392119694e+02 2.041618392121397e+02 1.70246e-10 6.19110e-10 2 1.599995535318974e+02 1.599995535317791e+02 1.18291e-10 2.50566e-10 3 -8.488451126350581e+01 -8.488451126349599e+01 9.81970e-12 8.71509e-10 ----------------------------------------------------------------------------------------------------- 16 user13 1 -2.000553282471422e+03 -2.000553282468664e+03 2.75827e-09 5.24301e-09 2 6.841015882444846e+02 6.841015882448718e+02 3.87217e-10 1.44962e-09 3 1.606610160901363e+03 1.606610160901369e+03 6.13909e-12 8.88963e-09 ----------------------------------------------------------------------------------------------------- 17 user13 1 -1.235881071293881e+02 -1.235881071296143e+02 2.26180e-10 5.47601e-10 2 -1.169735343505482e+02 -1.169735343502368e+02 3.11417e-10 1.75393e-09 3 1.606365834068257e+02 1.606365834071414e+02 3.15652e-10 8.96080e-10 ----------------------------------------------------------------------------------------------------- 18 user13 1 -2.392945549162362e+03 -2.392945549162186e+03 1.76442e-10 3.04976e-08 * 2 -2.225033736630196e+03 -2.225033736629503e+03 6.93490e-10 2.11685e-09 3 -7.505880017792808e+02 -7.505880017789357e+02 3.45153e-10 4.55498e-09 ----------------------------------------------------------------------------------------------------- 19 user13 1 2.155447455559784e+00 2.155447455547552e+00 1.22320e-11 1.66347e-10 2 8.047481567580673e+00 8.047481567580393e+00 2.80664e-13 1.80037e-10 3 -6.036219179786518e+00 -6.036219179890230e+00 1.03712e-10 2.73170e-10 ----------------------------------------------------------------------------------------------------- 20 user13 1 -6.289769542361440e+00 -6.289769542244150e+00 1.17290e-10 3.44356e-10 2 1.216436082935163e+01 1.216436083001207e+01 6.60437e-10 1.04889e-09 3 5.421520712833467e+01 5.421520712847036e+01 1.35692e-10 7.68715e-10 ----------------------------------------------------------------------------------------------------- 21 user13 1 -1.956151770425071e+01 -1.956151770434898e+01 9.82645e-11 4.47248e-10 2 -3.125015989932686e-02 -3.125015994831374e-02 4.89869e-11 2.11570e-10 3 5.568986584489883e+00 5.568986584425902e+00 6.39808e-11 9.48592e-11 ----------------------------------------------------------------------------------------------------- 22 user13 1 3.099449349888194e+02 3.099449349888711e+02 5.16707e-11 2.77083e-09 2 -5.878712028451092e+02 -5.878712028453222e+02 2.12935e-10 2.08843e-09 3 -5.289351260321816e+02 -5.289351260319477e+02 2.33968e-10 8.60041e-10 ----------------------------------------------------------------------------------------------------- 23 user13 1 5.126917069706334e+02 5.126917069702841e+02 3.49246e-10 2.48053e-09 2 -5.920534579012627e+02 -5.920534579009530e+02 3.09683e-10 7.86372e-10 3 1.668261980859698e+02 1.668261980858509e+02 1.18973e-10 2.85638e-09 ----------------------------------------------------------------------------------------------------- 24 user13 1 2.145159984096051e+02 2.145159984095723e+02 3.28555e-11 2.92835e-09 2 -2.362765853438278e+03 -2.362765853438378e+03 9.95897e-11 3.37513e-09 3 3.355293363714824e+03 3.355293363712725e+03 2.09957e-09 9.54606e-09 ----------------------------------------------------------------------------------------------------- 25 user13 1 2.915628751877369e+02 2.915628751877101e+02 2.68301e-11 1.46906e-09 2 4.007050698444897e+02 4.007050698443712e+02 1.18462e-10 3.09171e-10 3 1.001174724288821e+03 1.001174724288611e+03 2.10321e-10 5.06679e-09 ----------------------------------------------------------------------------------------------------- 26 user13 1 1.358642902667656e+02 1.358642902665416e+02 2.23991e-10 1.88652e-09 2 7.196473018068522e+01 7.196473018068022e+01 5.00222e-12 1.80231e-09 3 1.107935828330679e+02 1.107935828335177e+02 4.49731e-10 1.83842e-09 ----------------------------------------------------------------------------------------------------- 27 user13 1 -3.338250101735952e+02 -3.338250101736505e+02 5.53655e-11 1.05695e-09 2 4.886929008712022e+02 4.886929008709465e+02 2.55739e-10 9.64747e-10 3 6.011556288352334e+02 6.011556288350521e+02 1.81331e-10 5.34328e-09 ----------------------------------------------------------------------------------------------------- 28 user13 1 2.430434478971146e+00 2.430434479007646e+00 3.65006e-11 4.12064e-10 2 -4.686014064272847e+00 -4.686014064252274e+00 2.05729e-11 2.05072e-10 3 -3.435734618924708e+00 -3.435734618984806e+00 6.00977e-11 5.99742e-10 ----------------------------------------------------------------------------------------------------- 29 user13 1 1.590634927985163e+03 1.590634927984677e+03 4.86125e-10 1.44439e-08 2 4.648133310100673e+03 4.648133310101009e+03 3.35604e-10 4.58795e-08 * 3 -3.117496210830648e+03 -3.117496210831713e+03 1.06502e-09 1.20090e-08 ----------------------------------------------------------------------------------------------------- 30 user13 1 3.504353032962538e+01 3.504353032963520e+01 9.81970e-12 1.41067e-09 2 -1.662209497818389e+00 -1.662209497882591e+00 6.42020e-11 4.13345e-10 3 4.720700451510618e+01 4.720700451514177e+01 3.55840e-11 1.56189e-09 ----------------------------------------------------------------------------------------------------- 31 user13 1 3.960585602616126e+01 3.960585602607367e+01 8.75815e-11 4.91092e-10 2 5.914523459264823e+02 5.914523459265566e+02 7.43512e-11 4.51541e-09 3 4.788681507630891e+02 4.788681507628617e+02 2.27431e-10 1.11504e-09 ----------------------------------------------------------------------------------------------------- 32 user13 1 -1.096425672176942e-01 -1.096425672288151e-01 1.11209e-11 5.99645e-10 2 -5.877070039503266e+00 -5.877070039492817e+00 1.04494e-11 2.40273e-10 3 -5.353822002538223e+00 -5.353822002600341e+00 6.21183e-11 1.51397e-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 = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 1.56757e-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 = user14 | a0 = 1.5436792373657227 | (Configuration in file "config-user14.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user14 1 -2.214059983475310e+01 -2.214059983471948e+01 3.36264e-11 2.66649e-10 2 -1.354819029694402e+02 -1.354819029694125e+02 2.76259e-11 5.45896e-10 3 -1.362983381027171e+02 -1.362983381027212e+02 4.03588e-12 3.30573e-10 ----------------------------------------------------------------------------------------------------- 2 user14 1 2.443193390597289e+03 2.443193390595760e+03 1.52886e-09 2.60611e-08 * 2 3.268421482242522e+02 3.268421482244879e+02 2.35616e-10 3.99723e-10 3 -1.816633206905536e+03 -1.816633206905530e+03 5.91172e-12 1.20554e-09 ----------------------------------------------------------------------------------------------------- 3 user14 1 6.698550382228193e+02 6.698550382232945e+02 4.75211e-10 2.03806e-09 2 -4.757673730720700e+03 -4.757673730716031e+03 4.66935e-09 5.12828e-08 * 3 -4.107537966758603e+03 -4.107537966756044e+03 2.55932e-09 2.35501e-07 * ----------------------------------------------------------------------------------------------------- 4 user14 1 -1.986498295978066e+03 -1.986498295977311e+03 7.54881e-10 5.16206e-09 2 -7.638757381879327e+02 -7.638757381879990e+02 6.62794e-11 1.55967e-09 3 1.744321580780690e+03 1.744321580780120e+03 5.70708e-10 4.81964e-09 ----------------------------------------------------------------------------------------------------- 5 user14 1 -1.890797107738645e+03 -1.890797107738706e+03 6.07088e-11 8.41055e-09 2 -8.521016167449869e+02 -8.521016167453787e+02 3.91765e-10 3.03180e-09 3 -1.858028573603067e+03 -1.858028573601035e+03 2.03249e-09 1.27245e-08 ----------------------------------------------------------------------------------------------------- 6 user14 1 2.167731543750861e+03 2.167731543748585e+03 2.27556e-09 7.86304e-09 2 -4.966243832094674e+02 -4.966243832093741e+02 9.33369e-11 3.01543e-09 3 -4.647132066840908e+02 -4.647132066841393e+02 4.84874e-11 1.33304e-09 ----------------------------------------------------------------------------------------------------- 7 user14 1 2.026877583942694e+03 2.026877583942927e+03 2.33058e-10 3.25440e-08 * 2 9.159288173194489e+02 9.159288173194734e+02 2.45564e-11 3.01463e-09 3 1.725287498829095e+03 1.725287498827606e+03 1.48884e-09 1.58814e-08 ----------------------------------------------------------------------------------------------------- 8 user14 1 -2.211197380801917e+03 -2.211197380801866e+03 5.13865e-11 6.52335e-09 2 1.757259140434660e+02 1.757259140434296e+02 3.64082e-11 3.96227e-10 3 6.019124460851908e+02 6.019124460852739e+02 8.31051e-11 2.93744e-09 ----------------------------------------------------------------------------------------------------- 9 user14 1 -1.291287264551356e+03 -1.291287264552155e+03 7.98991e-10 3.46699e-09 2 8.775857352406689e+02 8.775857352404823e+02 1.86560e-10 5.69071e-09 3 -5.316006545095261e+02 -5.316006545095062e+02 1.98952e-11 1.30524e-09 ----------------------------------------------------------------------------------------------------- 10 user14 1 3.698402197533593e+02 3.698402197527708e+02 5.88500e-10 2.43745e-09 2 6.551611290415450e+02 6.551611290413817e+02 1.63254e-10 7.15397e-09 3 -7.119182997277694e+02 -7.119182997279524e+02 1.83036e-10 4.80463e-09 ----------------------------------------------------------------------------------------------------- 11 user14 1 8.542618078924037e+02 8.542618078930481e+02 6.44377e-10 1.95837e-09 2 -1.203906422754363e+03 -1.203906422753643e+03 7.20320e-10 1.28823e-08 3 2.735100713028542e+02 2.735100713027968e+02 5.74119e-11 1.32962e-09 ----------------------------------------------------------------------------------------------------- 12 user14 1 -9.050463010056343e+02 -9.050463010056937e+02 5.94582e-11 3.56829e-09 2 8.250578656693978e+02 8.250578656691329e+02 2.64890e-10 2.19347e-09 3 6.643449992810097e+02 6.643449992809378e+02 7.18501e-11 8.89747e-09 ----------------------------------------------------------------------------------------------------- 13 user14 1 -6.286263707353468e+02 -6.286263707350537e+02 2.93085e-10 9.54856e-10 2 -6.668313909660675e+02 -6.668313909656850e+02 3.82443e-10 1.70189e-09 3 -9.270494112736717e+02 -9.270494112733372e+02 3.34467e-10 4.79565e-09 ----------------------------------------------------------------------------------------------------- 14 user14 1 1.813474225148320e+02 1.813474225148703e+02 3.83125e-11 3.32733e-10 2 2.086991884397016e+03 2.086991884395211e+03 1.80535e-09 1.11927e-08 3 -4.515381279718945e+02 -4.515381279720683e+02 1.73713e-10 7.49026e-10 ----------------------------------------------------------------------------------------------------- 15 user14 1 6.345068601017422e+02 6.345068601016258e+02 1.16415e-10 1.54387e-09 2 -1.116843286440389e+03 -1.116843286439359e+03 1.03000e-09 1.30626e-09 3 1.123522446598703e+03 1.123522446599247e+03 5.43423e-10 3.24508e-09 ----------------------------------------------------------------------------------------------------- 16 user14 1 1.104932316364579e+03 1.104932316364364e+03 2.14413e-10 6.52540e-09 2 5.314644648672759e+02 5.314644648672430e+02 3.28555e-11 4.50393e-09 3 -1.060319514812402e+03 -1.060319514812526e+03 1.23691e-10 1.35287e-09 ----------------------------------------------------------------------------------------------------- 17 user14 1 -2.849022806880977e+02 -2.849022806883926e+02 2.94961e-10 5.30832e-09 2 -1.046042025201689e+02 -1.046042025201664e+02 2.48690e-12 7.28988e-10 3 1.623833336679068e+02 1.623833336678951e+02 1.16529e-11 9.37916e-10 ----------------------------------------------------------------------------------------------------- 18 user14 1 -1.332121662189783e+02 -1.332121662192171e+02 2.38856e-10 1.20937e-09 2 4.387959570110505e+03 4.387959570111197e+03 6.92125e-10 8.13998e-10 3 4.270245238193851e+03 4.270245238193417e+03 4.33829e-10 1.38634e-08 ----------------------------------------------------------------------------------------------------- 19 user14 1 -8.313949807771573e+01 -8.313949807762249e+01 9.32374e-11 2.75203e-09 2 -7.589608496645528e+01 -7.589608496635763e+01 9.76428e-11 3.69509e-09 3 2.651355507401405e+01 2.651355507404406e+01 3.00169e-11 3.24722e-10 ----------------------------------------------------------------------------------------------------- 20 user14 1 -3.665693096280689e+03 -3.665693096278359e+03 2.32967e-09 1.36060e-09 2 -3.512570942534327e+03 -3.512570942529756e+03 4.57067e-09 1.60521e-08 3 1.642449308951374e+02 1.642449308955558e+02 4.18396e-10 2.01749e-09 ----------------------------------------------------------------------------------------------------- 21 user14 1 1.360191942359289e+02 1.360191942361403e+02 2.11372e-10 4.04478e-09 2 -1.557224003591917e+02 -1.557224003588937e+02 2.98030e-10 4.73278e-10 3 2.599103841931455e+02 2.599103841932873e+02 1.41767e-10 1.37788e-10 ----------------------------------------------------------------------------------------------------- 22 user14 1 -7.617386476267933e+00 -7.617386476113618e+00 1.54316e-10 6.34998e-10 2 2.294217810435392e+01 2.294217810419346e+01 1.60465e-10 4.77737e-10 3 -1.881403106713381e+01 -1.881403106715409e+01 2.02789e-11 2.74078e-10 ----------------------------------------------------------------------------------------------------- 23 user14 1 -1.293410756127290e+00 -1.293410756197282e+00 6.99920e-11 1.05132e-09 2 -1.245656607580244e+01 -1.245656607576341e+01 3.90301e-11 1.76231e-10 3 1.770934856705720e+01 1.770934856733044e+01 2.73243e-10 1.04871e-09 ----------------------------------------------------------------------------------------------------- 24 user14 1 1.396300494995160e+01 1.396300495009931e+01 1.47709e-10 2.27580e-10 2 4.003009445866116e+01 4.003009445838632e+01 2.74845e-10 1.16690e-09 3 -5.224431780692521e+01 -5.224431780696246e+01 3.72538e-11 8.79972e-10 ----------------------------------------------------------------------------------------------------- 25 user14 1 -4.393885846226545e+01 -4.393885846232553e+01 6.00764e-11 8.23711e-10 2 -2.254844171414790e+01 -2.254844171415814e+01 1.02425e-11 4.03467e-10 3 -2.914188047806909e+01 -2.914188047785370e+01 2.15397e-10 8.51319e-10 ----------------------------------------------------------------------------------------------------- 26 user14 1 -1.213759056509680e+03 -1.213759056510392e+03 7.12134e-10 7.04727e-08 * 2 2.012215115451815e+02 2.012215115451249e+02 5.66160e-11 1.45616e-09 3 7.620484891574723e+02 7.620484891570358e+02 4.36557e-10 1.30797e-09 ----------------------------------------------------------------------------------------------------- 27 user14 1 5.035418653145195e+03 5.035418653144227e+03 9.67702e-10 4.97494e-10 2 3.023563845295890e+02 3.023563845293805e+02 2.08559e-10 6.70826e-09 3 -7.858964111476157e+02 -7.858964111475810e+02 3.46745e-11 3.88889e-09 ----------------------------------------------------------------------------------------------------- 28 user14 1 -1.317196699871248e+03 -1.317196699870060e+03 1.18825e-09 2.40607e-09 2 3.207258345271552e+03 3.207258345270714e+03 8.37645e-10 9.14588e-09 3 6.672404090346743e+02 6.672404090342171e+02 4.57135e-10 1.59923e-09 ----------------------------------------------------------------------------------------------------- 29 user14 1 -5.956646993818438e+01 -5.956646993829762e+01 1.13239e-10 3.81998e-09 2 -7.266005669334498e+02 -7.266005669333866e+02 6.32099e-11 8.99661e-09 3 4.042319892783079e+02 4.042319892781085e+02 1.99407e-10 2.43494e-09 ----------------------------------------------------------------------------------------------------- 30 user14 1 5.416959458478365e+02 5.416959458476272e+02 2.09297e-10 1.52181e-09 2 3.689647730121457e+00 3.689647730067987e+00 5.34701e-11 8.87279e-10 3 -3.813947850760105e+02 -3.813947850758238e+02 1.86674e-10 2.22309e-09 ----------------------------------------------------------------------------------------------------- 31 user14 1 6.471685505585114e+01 6.471685505581735e+01 3.37934e-11 1.43774e-09 2 4.042664809580418e+01 4.042664809572523e+01 7.89484e-11 5.89864e-10 3 9.614617190431003e+00 9.614617190387129e+00 4.38742e-11 6.46020e-10 ----------------------------------------------------------------------------------------------------- 32 user14 1 -4.984475924503712e+02 -4.984475924502661e+02 1.05047e-10 1.32445e-09 2 3.095338448050431e+00 3.095338448078920e+00 2.84888e-11 2.29487e-09 3 4.560873877954920e+02 4.560873877954215e+02 7.04858e-11 1.25033e-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 = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 5.41143e-11 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 = user15 | a0 = 1.5436792373657227 | (Configuration in file "config-user15.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user15 1 -6.684733447373113e+02 -6.684733447374757e+02 1.64391e-10 5.74687e-10 2 -6.089055302845959e+02 -6.089055302848094e+02 2.13504e-10 5.57100e-09 3 -8.687564118492393e+02 -8.687564118496888e+02 4.49518e-10 1.11696e-08 ----------------------------------------------------------------------------------------------------- 2 user15 1 1.012698804892311e+04 1.012698804893699e+04 1.38825e-08 6.49379e-08 2 -4.800409517990692e+03 -4.800409517990398e+03 2.93767e-10 3.60524e-09 3 1.808906135256895e+03 1.808906135256397e+03 4.98176e-10 1.21715e-08 ----------------------------------------------------------------------------------------------------- 3 user15 1 4.563765256607579e+03 4.563765256608770e+03 1.19053e-09 1.81317e-08 2 -7.799612816119233e+03 -7.799612816125212e+03 5.97902e-09 5.04861e-09 3 5.116211063900602e+02 5.116211063901609e+02 1.00670e-10 1.45485e-09 ----------------------------------------------------------------------------------------------------- 4 user15 1 -3.931271746331695e+03 -3.931271746329765e+03 1.92949e-09 7.15454e-09 2 8.364476415197203e+03 8.364476415198029e+03 8.25821e-10 1.01159e-07 * 3 4.227021336601747e+02 4.227021336599835e+02 1.91221e-10 1.37439e-08 ----------------------------------------------------------------------------------------------------- 5 user15 1 -1.010108126526221e+04 -1.010108126526634e+04 4.13092e-09 2.48147e-08 2 -8.255094422950555e+03 -8.255094422948468e+03 2.08638e-09 8.12179e-08 * 3 -1.598033323668258e+04 -1.598033323668550e+04 2.91766e-09 1.42732e-07 * ----------------------------------------------------------------------------------------------------- 6 user15 1 3.343686006410639e+03 3.343686006411708e+03 1.06866e-09 1.91526e-08 2 3.503824460807910e+03 3.503824460808918e+03 1.00772e-09 4.47362e-08 3 -4.203226752096989e+03 -4.203226752096637e+03 3.51974e-10 6.78301e-09 ----------------------------------------------------------------------------------------------------- 7 user15 1 8.684054568695066e+03 8.684054568690368e+03 4.69845e-09 4.44925e-08 2 1.558881985171343e+03 1.558881985172804e+03 1.46179e-09 5.17457e-09 3 1.947283405865749e+04 1.947283405865194e+04 5.54064e-09 9.03383e-08 * ----------------------------------------------------------------------------------------------------- 8 user15 1 -3.747103016622500e+03 -3.747103016620843e+03 1.65710e-09 6.82530e-09 2 1.954277272020289e+03 1.954277272021826e+03 1.53682e-09 1.22686e-08 3 -1.331118685719774e+03 -1.331118685720453e+03 6.79620e-10 1.42031e-08 ----------------------------------------------------------------------------------------------------- 9 user15 1 -1.026495800825939e+04 -1.026495800826652e+04 7.13226e-09 6.74136e-08 2 4.680954026189727e+03 4.680954026191028e+03 1.30058e-09 6.05996e-09 3 -2.005905343948278e+03 -2.005905343949856e+03 1.57866e-09 1.39228e-08 ----------------------------------------------------------------------------------------------------- 10 user15 1 4.166554705832792e+01 4.166554705833582e+01 7.89413e-12 2.72121e-09 2 5.061200774253468e+02 5.061200774245278e+02 8.18943e-10 1.97451e-09 3 -7.802256277893724e+02 -7.802256277887960e+02 5.76392e-10 1.70337e-09 ----------------------------------------------------------------------------------------------------- 11 user15 1 1.655481907928947e+02 1.655481907932297e+02 3.34950e-10 6.06144e-09 2 -8.637278538508427e+02 -8.637278538506835e+02 1.59275e-10 1.48582e-08 3 2.286434469619816e+02 2.286434469620385e+02 5.69003e-11 1.65460e-09 ----------------------------------------------------------------------------------------------------- 12 user15 1 -4.977798168278873e+02 -4.977798168278375e+02 4.98517e-11 8.28038e-10 2 5.987767336759929e+02 5.987767336757809e+02 2.12026e-10 6.98026e-09 3 1.350850919950661e+01 1.350850919976667e+01 2.60057e-10 2.21373e-08 ----------------------------------------------------------------------------------------------------- 13 user15 1 1.033691238060243e+02 1.033691238058574e+02 1.66921e-10 2.42532e-09 2 -3.131533971181140e+01 -3.131533971148049e+01 3.30907e-10 2.94541e-09 3 -2.108549703684539e+02 -2.108549703684712e+02 1.72520e-11 6.56911e-10 ----------------------------------------------------------------------------------------------------- 14 user15 1 3.296580866200225e+01 3.296580866201730e+01 1.50493e-11 1.91179e-10 2 3.762710778660505e+01 3.762710778667731e+01 7.22551e-11 1.45403e-09 3 -6.003677833989308e+00 -6.003677833994725e+00 5.41700e-12 1.52829e-09 ----------------------------------------------------------------------------------------------------- 15 user15 1 1.163440314878507e+03 1.163440314879108e+03 6.01858e-10 5.43582e-09 2 1.389050493993353e+03 1.389050493994458e+03 1.10458e-09 7.32666e-09 3 -2.131005050484710e+02 -2.131005050481915e+02 2.79584e-10 2.96075e-09 ----------------------------------------------------------------------------------------------------- 16 user15 1 6.512940893864062e+03 6.512940893864558e+03 4.96584e-10 2.54868e-08 2 -5.199572878717574e+03 -5.199572878715617e+03 1.95723e-09 4.39350e-08 3 -6.788320675709750e+03 -6.788320675709195e+03 5.54792e-10 5.77938e-08 ----------------------------------------------------------------------------------------------------- 17 user15 1 -5.468502833728210e+02 -5.468502833722798e+02 5.41149e-10 3.71858e-09 2 -8.518323348719432e+02 -8.518323348723928e+02 4.49631e-10 7.51481e-09 3 -2.298047352004825e+03 -2.298047352002636e+03 2.18870e-09 5.87806e-09 ----------------------------------------------------------------------------------------------------- 18 user15 1 -1.114982443082694e+03 -1.114982443082688e+03 5.45697e-12 1.36042e-08 2 -1.226031042267400e+04 -1.226031042267250e+04 1.49703e-09 2.24954e-08 3 -1.789662796350933e+04 -1.789662796350324e+04 6.08634e-09 6.36755e-08 ----------------------------------------------------------------------------------------------------- 19 user15 1 5.684620964430131e+02 5.684620964431324e+02 1.19257e-10 1.39426e-08 2 -2.684253720843537e+02 -2.684253720845119e+02 1.58252e-10 3.34870e-09 3 -2.746115749403190e+01 -2.746115749344512e+01 5.86777e-10 4.02213e-09 ----------------------------------------------------------------------------------------------------- 20 user15 1 -6.522359143906040e+00 -6.522359145620239e+00 1.71420e-09 1.24800e-09 2 1.131214023831443e+03 1.131214023830608e+03 8.35144e-10 5.01996e-09 3 2.314491039128011e+03 2.314491039125920e+03 2.09138e-09 3.59346e-08 ----------------------------------------------------------------------------------------------------- 21 user15 1 -5.790142312900305e+03 -5.790142312898148e+03 2.15732e-09 4.62169e-08 2 -6.583402754757582e+03 -6.583402754755823e+03 1.75987e-09 4.25698e-08 3 2.203932603831108e+03 2.203932603830966e+03 1.41881e-10 3.41106e-09 ----------------------------------------------------------------------------------------------------- 22 user15 1 6.867013102043864e+03 6.867013102047616e+03 3.75167e-09 1.13687e-08 2 6.273838520206281e+03 6.273838520204172e+03 2.10912e-09 2.28920e-09 3 -2.819761197393437e+02 -2.819761197388721e+02 4.71573e-10 4.72028e-09 ----------------------------------------------------------------------------------------------------- 23 user15 1 3.347862042792828e+01 3.347862042653076e+01 1.39752e-09 3.56462e-09 2 -2.534028202735621e+01 -2.534028202815380e+01 7.97591e-10 1.38061e-09 3 4.404583467304825e+00 4.404583467941825e+00 6.37000e-10 7.43333e-10 ----------------------------------------------------------------------------------------------------- 24 user15 1 -5.682704276635833e+02 -5.682704276633098e+02 2.73531e-10 9.72142e-08 * 2 -1.446733629599293e+03 -1.446733629596749e+03 2.54431e-09 5.26916e-09 3 3.696842719044396e+02 3.696842719037180e+02 7.21627e-10 2.63458e-09 ----------------------------------------------------------------------------------------------------- 25 user15 1 -1.145714552905170e+03 -1.145714552905222e+03 5.13865e-11 7.20433e-09 2 3.779556695278162e+02 3.779556695282092e+02 3.93015e-10 8.80408e-09 3 -1.739992687854469e+02 -1.739992687859436e+02 4.96641e-10 1.81225e-09 ----------------------------------------------------------------------------------------------------- 26 user15 1 -6.201779470486335e+03 -6.201779470485230e+03 1.10413e-09 5.30172e-08 2 5.366733162765218e+03 5.366733162765555e+03 3.36513e-10 1.37916e-08 3 7.212046404072972e+03 7.212046404069381e+03 3.59159e-09 7.49424e-09 ----------------------------------------------------------------------------------------------------- 27 user15 1 2.019518561320931e+03 2.019518561320083e+03 8.47649e-10 2.43729e-08 2 1.164063196808013e+04 1.164063196809490e+04 1.47702e-08 3.67691e-08 3 1.841729129028515e+04 1.841729129028923e+04 4.08545e-09 4.94838e-08 ----------------------------------------------------------------------------------------------------- 28 user15 1 4.995625777623740e+00 4.995625777618327e+00 5.41345e-12 1.55470e-10 2 -4.496825609354128e+00 -4.496825609575990e+00 2.21862e-10 1.41771e-09 3 -4.914974931171797e+00 -4.914974931236160e+00 6.43627e-11 6.27481e-10 ----------------------------------------------------------------------------------------------------- 29 user15 1 -2.940008191440778e+02 -2.940008191443142e+02 2.36469e-10 7.86075e-08 * 2 1.460160468733125e+02 1.460160468736842e+02 3.71642e-10 8.12233e-09 3 2.767367716748187e+02 2.767367716742083e+02 6.10385e-10 4.63547e-09 ----------------------------------------------------------------------------------------------------- 30 user15 1 -7.403435368957902e+00 -7.403435368903607e+00 5.42952e-11 6.84648e-10 2 -7.012763391157615e+00 -7.012763391189898e+00 3.22826e-11 4.85936e-09 3 -2.125592437659380e+00 -2.125592437276713e+00 3.82668e-10 1.91744e-09 ----------------------------------------------------------------------------------------------------- 31 user15 1 7.099764120435611e+02 7.099764120443017e+02 7.40556e-10 7.45138e-09 2 1.377639536938252e+03 1.377639536940892e+03 2.63958e-09 9.13360e-09 3 -1.900143424717917e+02 -1.900143424721624e+02 3.70733e-10 1.31978e-08 ----------------------------------------------------------------------------------------------------- 32 user15 1 -5.553487564629463e+01 -5.553487564653548e+01 2.40846e-10 2.05036e-09 2 9.817524415012676e+01 9.817524415007745e+01 4.93117e-11 3.15788e-09 3 6.210303930591548e+00 6.210303930825065e+00 2.33516e-10 6.29315e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 2.62819e-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 = user16 | a0 = 1.5436792373657227 | (Configuration in file "config-user16.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user16 1 7.514011262233797e+02 7.514011262224681e+02 9.11655e-10 3.11115e-09 2 -2.105082564236532e+03 -2.105082564238156e+03 1.62390e-09 1.43837e-09 3 -1.703659930472483e+03 -1.703659930473367e+03 8.84256e-10 1.54328e-08 ----------------------------------------------------------------------------------------------------- 2 user16 1 -1.931364716918651e+04 -1.931364716919137e+04 4.86034e-09 1.69875e-07 * 2 -2.553179830730668e+03 -2.553179830729186e+03 1.48157e-09 1.86919e-08 3 -7.614344460463436e+02 -7.614344460450952e+02 1.24840e-09 3.73427e-09 ----------------------------------------------------------------------------------------------------- 3 user16 1 -3.971107189444166e+02 -3.971107189441346e+02 2.82057e-10 5.90961e-09 2 -7.596776740870705e+02 -7.596776740870179e+02 5.26370e-11 3.02100e-09 3 -6.604801460997797e+02 -6.604801460999711e+02 1.91335e-10 9.99080e-09 ----------------------------------------------------------------------------------------------------- 4 user16 1 -1.524160387405649e+03 -1.524160387406458e+03 8.08768e-10 4.44697e-09 2 1.090460656943965e+03 1.090460656943676e+03 2.89674e-10 3.30169e-09 3 3.154856734390130e+03 3.154856734389749e+03 3.80169e-10 3.60751e-09 ----------------------------------------------------------------------------------------------------- 5 user16 1 2.125043323332285e-02 2.125043337594099e-02 1.42618e-10 5.93873e-10 2 -2.388745193774529e+01 -2.388745193786760e+01 1.22309e-10 5.33814e-09 3 2.430627358970810e-01 2.430627358737241e-01 2.33568e-11 2.16804e-09 ----------------------------------------------------------------------------------------------------- 6 user16 1 1.377536672859540e+01 1.377536672832141e+01 2.73987e-10 9.78844e-10 2 -3.060482916175192e+01 -3.060482916188689e+01 1.34971e-10 1.71691e-09 3 9.439329250088219e+00 9.439329249981839e+00 1.06381e-10 1.04359e-10 ----------------------------------------------------------------------------------------------------- 7 user16 1 -3.711780045350717e+03 -3.711780045351885e+03 1.16779e-09 3.03153e-08 2 -7.073337085167066e+03 -7.073337085168010e+03 9.44056e-10 5.81467e-08 * 3 -4.265900076230504e+03 -4.265900076233382e+03 2.87764e-09 3.79623e-09 ----------------------------------------------------------------------------------------------------- 8 user16 1 1.370803349105180e+04 1.370803349106250e+04 1.07011e-08 1.71567e-07 * 2 -1.382975269657067e+04 -1.382975269657599e+04 5.32236e-09 8.52197e-09 3 -1.745299701669175e+04 -1.745299701668913e+04 2.61934e-09 2.70848e-08 ----------------------------------------------------------------------------------------------------- 9 user16 1 -1.170554110576458e+02 -1.170554110577371e+02 9.13047e-11 5.95440e-09 2 9.942036093406741e+02 9.942036093414921e+02 8.17977e-10 8.90930e-09 3 -1.457015251912063e+03 -1.457015251911223e+03 8.40146e-10 1.87447e-09 ----------------------------------------------------------------------------------------------------- 10 user16 1 2.144555675848963e+00 2.144555676176333e+00 3.27370e-10 1.28771e-09 2 -6.608907746520281e+00 -6.608907746708217e+00 1.87936e-10 1.54874e-09 3 5.558216466508347e+00 5.558216465953675e+00 5.54673e-10 2.32734e-09 ----------------------------------------------------------------------------------------------------- 11 user16 1 -1.828134620112149e+04 -1.828134620110145e+04 2.00380e-08 4.64570e-08 2 1.194218778584608e+04 1.194218778584924e+04 3.16140e-09 5.78657e-08 * 3 -3.554709979867100e+02 -3.554709979868446e+02 1.34662e-10 3.63758e-09 ----------------------------------------------------------------------------------------------------- 12 user16 1 -6.924759010776866e+00 -6.924759013224540e+00 2.44767e-09 4.84749e-09 2 3.869147118598427e+00 3.869147118802042e+00 2.03616e-10 4.96188e-10 3 -4.091883949148973e+01 -4.091883948955589e+01 1.93384e-09 9.09449e-09 ----------------------------------------------------------------------------------------------------- 13 user16 1 2.020148785618594e+04 2.020148785621896e+04 3.30147e-08 1.71982e-07 * 2 2.609384337266924e+03 2.609384337266804e+03 1.19599e-10 7.78391e-09 3 7.422718935908526e+02 7.422718935905199e+02 3.32761e-10 8.38907e-09 ----------------------------------------------------------------------------------------------------- 14 user16 1 -8.564446455600146e+00 -8.564446455501322e+00 9.88241e-11 1.14647e-09 2 2.328531146582127e+01 2.328531146592422e+01 1.02951e-10 1.01247e-08 3 -1.840960630033529e+01 -1.840960629997272e+01 3.62565e-10 6.44615e-09 ----------------------------------------------------------------------------------------------------- 15 user16 1 9.115655400686272e+02 9.115655400694446e+02 8.17408e-10 1.99122e-09 2 -8.171836648301097e+02 -8.171836648313480e+02 1.23828e-09 3.18914e-09 3 -2.784907509955768e+02 -2.784907509953001e+02 2.76714e-10 5.86448e-09 ----------------------------------------------------------------------------------------------------- 16 user16 1 -9.387408056716417e+02 -9.387408056721132e+02 4.71459e-10 8.84597e-09 2 8.041177020643585e+02 8.041177020646229e+02 2.64436e-10 4.74131e-09 3 2.339697320742819e+02 2.339697320747983e+02 5.16422e-10 3.53029e-09 ----------------------------------------------------------------------------------------------------- 17 user16 1 -2.199536479505026e+02 -2.199536479503580e+02 1.44553e-10 5.73263e-09 2 -1.466519282429814e+03 -1.466519282430224e+03 4.09955e-10 1.30640e-08 3 -8.405708484213050e+02 -8.405708484214175e+02 1.12550e-10 7.49480e-09 ----------------------------------------------------------------------------------------------------- 18 user16 1 -7.583410602999586e+03 -7.583410603006772e+03 7.18683e-09 1.03255e-08 2 1.371962680082459e+03 1.371962680082018e+03 4.41332e-10 7.19660e-09 3 3.008808866377388e+03 3.008808866377186e+03 2.02363e-10 5.41604e-09 ----------------------------------------------------------------------------------------------------- 19 user16 1 8.885646913100286e+02 8.885646913087269e+02 1.30171e-09 3.39980e-09 2 -8.306633652520960e+02 -8.306633652509029e+02 1.19314e-09 1.01436e-08 3 7.621161275862104e+02 7.621161275865056e+02 2.95245e-10 1.67810e-08 ----------------------------------------------------------------------------------------------------- 20 user16 1 -7.260239157334644e+02 -7.260239157330948e+02 3.69596e-10 1.50521e-09 2 2.152393689318449e+03 2.152393689318942e+03 4.93401e-10 3.20829e-08 3 1.889255513185365e+02 1.889255513196499e+02 1.11336e-09 1.13531e-09 ----------------------------------------------------------------------------------------------------- 21 user16 1 4.444770699600816e+03 4.444770699600653e+03 1.63709e-10 1.36179e-08 2 -4.841323497021401e+03 -4.841323497022336e+03 9.34961e-10 6.61112e-09 3 1.045340649498498e+03 1.045340649497903e+03 5.94810e-10 6.85873e-09 ----------------------------------------------------------------------------------------------------- 22 user16 1 3.726337601368019e+03 3.726337601364696e+03 3.32329e-09 2.76532e-08 2 7.077962356362787e+03 7.077962356362462e+03 3.25599e-10 2.81998e-08 3 4.246954543786256e+03 4.246954543788402e+03 2.14550e-09 1.23227e-08 ----------------------------------------------------------------------------------------------------- 23 user16 1 -3.724904607785132e+00 -3.724904608015171e+00 2.30040e-10 7.19964e-10 2 4.328586784525709e+00 4.328586784547925e+00 2.22160e-11 4.71739e-09 3 -4.882881499316283e+00 -4.882881499407275e+00 9.09921e-11 1.56071e-08 ----------------------------------------------------------------------------------------------------- 24 user16 1 1.191049867663408e+04 1.191049867662783e+04 6.24277e-09 1.36672e-07 * 2 -1.276425285484442e+04 -1.276425285484738e+04 2.96495e-09 8.20983e-08 * 3 -1.570554377138662e+03 -1.570554377138965e+03 3.02634e-10 2.69665e-08 ----------------------------------------------------------------------------------------------------- 25 user16 1 -3.659344555070741e+01 -3.659344555069595e+01 1.14539e-11 6.43086e-09 2 1.318053947183679e+02 1.318053947196398e+02 1.27193e-09 2.39678e-08 3 -6.362614033790697e+01 -6.362614033810214e+01 1.95165e-10 1.51898e-09 ----------------------------------------------------------------------------------------------------- 26 user16 1 8.312241379316074e+02 8.312241379313776e+02 2.29761e-10 1.37676e-08 2 -2.051295456906699e+02 -2.051295456908557e+02 1.85793e-10 5.48724e-09 3 -3.165237450744792e+02 -3.165237450750371e+02 5.57975e-10 1.71967e-08 ----------------------------------------------------------------------------------------------------- 27 user16 1 -1.218122495173058e+04 -1.218122495172750e+04 3.08137e-09 2.61625e-08 2 1.251697502624224e+04 1.251697502624417e+04 1.92813e-09 9.31432e-08 * 3 1.735156529290236e+03 1.735156529289923e+03 3.12866e-10 1.18725e-08 ----------------------------------------------------------------------------------------------------- 28 user16 1 -8.338957673418557e+02 -8.338957673406804e+02 1.17529e-09 4.87080e-09 2 2.559828386774354e+02 2.559828386777055e+02 2.70120e-10 5.29411e-09 3 3.298856234202705e+02 3.298856234201089e+02 1.61606e-10 1.55074e-08 ----------------------------------------------------------------------------------------------------- 29 user16 1 8.192666400223301e+03 8.192666400229769e+03 6.46833e-09 3.67454e-08 2 6.172035657725721e+03 6.172035657727062e+03 1.34150e-09 4.49691e-08 3 1.414759009666055e+04 1.414759009667291e+04 1.23600e-08 9.83982e-08 * ----------------------------------------------------------------------------------------------------- 30 user16 1 2.261356222246287e+01 2.261356222228336e+01 1.79515e-10 2.80627e-09 2 1.227920018387304e+01 1.227920018451828e+01 6.45239e-10 1.44236e-09 3 4.577431016490214e+01 4.577431016551866e+01 6.16517e-10 1.39710e-09 ----------------------------------------------------------------------------------------------------- 31 user16 1 4.521651019901540e+02 4.521651019894764e+02 6.77574e-10 1.23185e-08 2 -1.935564932368367e+02 -1.935564932362334e+02 6.03336e-10 6.40185e-09 3 1.370293460630270e+02 1.370293460629653e+02 6.17035e-11 3.92316e-09 ----------------------------------------------------------------------------------------------------- 32 user16 1 -1.731128775289716e+02 -1.731128775285194e+02 4.52246e-10 3.94951e-09 2 3.375257628010912e+02 3.375257628005710e+02 5.20231e-10 9.01372e-09 3 -2.985557974928923e+00 -2.985557975186544e+00 2.57621e-10 1.56419e-08 ----------------------------------------------------------------------------------------------------- * 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 = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 6.71130e-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 = user17 | a0 = 1.5436792373657227 | (Configuration in file "config-user17.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user17 1 -7.353358825943408e+02 -7.353358825944895e+02 1.48702e-10 2.14777e-09 2 -3.101306110585120e+03 -3.101306110585281e+03 1.61435e-10 7.61111e-09 3 -2.571478188327281e+02 -2.571478188332551e+02 5.26995e-10 1.54267e-09 ----------------------------------------------------------------------------------------------------- 2 user17 1 1.515709515152889e+03 1.515709515153096e+03 2.07365e-10 4.74893e-09 2 1.462757503018779e+03 1.462757503017633e+03 1.14551e-09 6.39170e-09 3 -1.183661602812268e+03 -1.183661602813175e+03 9.07221e-10 2.58024e-09 ----------------------------------------------------------------------------------------------------- 3 user17 1 -7.895901138840390e+03 -7.895901138847240e+03 6.85031e-09 5.73800e-09 2 -4.037478537440820e+03 -4.037478537439983e+03 8.36735e-10 2.56891e-08 3 4.674502390542158e+03 4.674502390542904e+03 7.46695e-10 3.90446e-09 ----------------------------------------------------------------------------------------------------- 4 user17 1 -1.055391668800421e+03 -1.055391668800430e+03 8.41283e-12 1.68438e-09 2 1.735504992804384e+03 1.735504992804206e+03 1.77351e-10 5.21868e-09 3 1.378891243327515e+03 1.378891243327517e+03 2.95586e-12 8.36053e-10 ----------------------------------------------------------------------------------------------------- 5 user17 1 5.990301096781101e+03 5.990301096789554e+03 8.45284e-09 5.53946e-08 2 1.098367205155151e+03 1.098367205155489e+03 3.37650e-10 1.77292e-08 3 -7.545317322659959e+03 -7.545317322658191e+03 1.76806e-09 2.30984e-08 ----------------------------------------------------------------------------------------------------- 6 user17 1 1.898367457289559e+03 1.898367457289680e+03 1.20735e-10 7.59132e-09 2 9.082911978363035e+02 9.082911978359468e+02 3.56636e-10 2.05273e-09 3 -2.836565934012467e+03 -2.836565934012995e+03 5.27507e-10 2.07233e-08 ----------------------------------------------------------------------------------------------------- 7 user17 1 2.579187317815270e+03 2.579187317816404e+03 1.13369e-09 1.60767e-08 2 -3.092152335227745e+03 -3.092152335228502e+03 7.56245e-10 9.78616e-10 3 3.686327429753817e+02 3.686327429754209e+02 3.91651e-11 2.46899e-09 ----------------------------------------------------------------------------------------------------- 8 user17 1 -2.431930533630488e+03 -2.431930533632668e+03 2.17960e-09 9.68839e-09 2 4.675407326536176e+03 4.675407326536455e+03 2.79215e-10 2.33949e-08 3 5.306218553230269e+03 5.306218553229986e+03 2.82853e-10 4.09646e-08 ----------------------------------------------------------------------------------------------------- 9 user17 1 -2.728026891763996e+03 -2.728026891763909e+03 8.64020e-11 1.70221e-08 2 -4.629803920321779e+03 -4.629803920322198e+03 4.19277e-10 2.26310e-08 3 -4.235402665260563e+03 -4.235402665263427e+03 2.86400e-09 3.97786e-08 ----------------------------------------------------------------------------------------------------- 10 user17 1 3.292857628577382e+03 3.292857628577099e+03 2.83762e-10 2.77219e-08 2 2.184473754113552e+03 2.184473754113214e+03 3.37877e-10 2.76395e-09 3 -3.344314086147239e+02 -3.344314086154258e+02 7.01959e-10 3.19056e-09 ----------------------------------------------------------------------------------------------------- 11 user17 1 -8.123406039875945e+03 -8.123406039876754e+03 8.09450e-10 1.19759e-07 * 2 -5.057250595153779e+03 -5.057250595151911e+03 1.86810e-09 2.84326e-08 3 -9.725695024705279e+02 -9.725695024705986e+02 7.07132e-11 9.21943e-09 ----------------------------------------------------------------------------------------------------- 12 user17 1 -6.630957254748954e+02 -6.630957254746153e+02 2.80124e-10 4.84874e-10 2 2.627260951716245e+03 2.627260951718456e+03 2.21144e-09 1.00267e-08 3 4.319559788580781e+03 4.319559788587492e+03 6.71116e-09 2.32121e-08 ----------------------------------------------------------------------------------------------------- 13 user17 1 -3.535246401212059e+02 -3.535246401216046e+02 3.98700e-10 2.51254e-09 2 -6.755260079476659e+03 -6.755260079479033e+03 2.37469e-09 2.05364e-09 3 -6.579253022409880e+03 -6.579253022410540e+03 6.60293e-10 1.68611e-08 ----------------------------------------------------------------------------------------------------- 14 user17 1 -3.967959611388439e+00 -3.967959611318788e+00 6.96510e-11 1.20090e-09 2 -4.338427996468974e+00 -4.338427996502466e+00 3.34914e-11 1.22481e-09 3 3.434060074401999e+00 3.434060074554770e+00 1.52771e-10 2.07925e-10 ----------------------------------------------------------------------------------------------------- 15 user17 1 2.241181708169136e+02 2.241181708166766e+02 2.37009e-10 9.06965e-10 2 3.166274631819681e+02 3.166274631819873e+02 1.92131e-11 1.00954e-09 3 5.572211135204393e+01 5.572211135226794e+01 2.24006e-10 5.84443e-10 ----------------------------------------------------------------------------------------------------- 16 user17 1 7.387731796008572e+03 7.387731796003285e+03 5.28689e-09 6.01376e-08 2 8.682536561824912e+03 8.682536561822695e+03 2.21735e-09 2.04036e-08 3 2.912265918852525e+03 2.912265918852160e+03 3.65162e-10 1.60890e-08 ----------------------------------------------------------------------------------------------------- 17 user17 1 5.781497889431956e+00 5.781497889472321e+00 4.03650e-11 2.10879e-09 2 4.187941703187373e+00 4.187941703160772e+00 2.66009e-11 6.63550e-10 3 1.199293956371087e+00 1.199293956110576e+00 2.60512e-10 1.48175e-08 ----------------------------------------------------------------------------------------------------- 18 user17 1 1.879263612480783e+03 1.879263612480451e+03 3.31966e-10 8.64156e-09 2 2.477186817461317e+04 2.477186817460239e+04 1.07793e-08 3.51247e-08 3 -1.649571321855167e+04 -1.649571321854156e+04 1.01099e-08 2.18093e-07 * ----------------------------------------------------------------------------------------------------- 19 user17 1 -6.894379818280489e+03 -6.894379818281274e+03 7.85803e-10 7.52880e-09 2 -2.499786267739101e+04 -2.499786267739534e+04 4.33283e-09 2.50438e-08 3 1.398710631022147e+04 1.398710631022136e+04 1.10958e-10 2.77014e-08 ----------------------------------------------------------------------------------------------------- 20 user17 1 9.298874252564627e+02 9.298874252572023e+02 7.39533e-10 2.80686e-08 2 -3.651692014436275e+03 -3.651692014438064e+03 1.78943e-09 1.75764e-08 3 2.913033145954960e+03 2.913033145955052e+03 9.18590e-11 2.29284e-09 ----------------------------------------------------------------------------------------------------- 21 user17 1 -1.016435176294406e+01 -1.016435176308846e+01 1.44398e-10 8.76378e-10 2 5.713338217231613e+00 5.713338217171883e+00 5.97309e-11 4.10981e-09 3 9.533581103084256e+00 9.533581102526426e+00 5.57829e-10 1.67467e-09 ----------------------------------------------------------------------------------------------------- 22 user17 1 -2.899778637178450e+03 -2.899778637178303e+03 1.47338e-10 4.66162e-09 2 -1.049515150329432e+04 -1.049515150328908e+04 5.23505e-09 1.00517e-07 * 3 -8.213914361501629e+03 -8.213914361501593e+03 3.63798e-11 4.76884e-08 ----------------------------------------------------------------------------------------------------- 23 user17 1 5.608863715002856e+00 5.608863714863074e+00 1.39782e-10 3.13137e-09 2 1.048036664851201e+00 1.048036665090940e+00 2.39739e-10 1.00943e-09 3 -2.439177233026986e+00 -2.439177232815803e+00 2.11183e-10 1.52952e-09 ----------------------------------------------------------------------------------------------------- 24 user17 1 4.971667980817186e+03 4.971667980819581e+03 2.39561e-09 1.77179e-08 2 -9.366459666505905e+01 -9.366459666437034e+01 6.88715e-10 5.31783e-09 3 2.332239714825770e+03 2.332239714825727e+03 4.22915e-11 1.02773e-08 ----------------------------------------------------------------------------------------------------- 25 user17 1 -9.383144239079769e+02 -9.383144239086677e+02 6.90761e-10 6.43206e-09 2 3.610486041823898e+03 3.610486041825224e+03 1.32559e-09 8.42783e-09 3 -2.927921921569427e+03 -2.927921921567633e+03 1.79398e-09 3.02343e-08 ----------------------------------------------------------------------------------------------------- 26 user17 1 -1.446346731789688e+03 -1.446346731790149e+03 4.61114e-10 1.14117e-08 2 5.247149702027182e+03 5.247149702022958e+03 4.22369e-09 1.61481e-08 3 2.867083269866094e+03 2.867083269862600e+03 3.49428e-09 2.11962e-08 ----------------------------------------------------------------------------------------------------- 27 user17 1 4.972023184472140e+01 4.972023184486695e+01 1.45555e-10 4.84396e-09 2 3.328530293439678e+02 3.328530293444950e+02 5.27223e-10 2.07166e-09 3 1.529242469881924e+02 1.529242469881902e+02 2.16005e-12 1.68953e-09 ----------------------------------------------------------------------------------------------------- 28 user17 1 9.209546820385324e+00 9.209546819946038e+00 4.39286e-10 4.26564e-10 2 3.709041465748268e+01 3.709041465802925e+01 5.46571e-10 1.12107e-09 3 6.741299178019768e+00 6.741299177721173e+00 2.98594e-10 7.35096e-10 ----------------------------------------------------------------------------------------------------- 29 user17 1 2.460705420053851e+03 2.460705420055574e+03 1.72304e-09 1.40835e-08 2 -2.323864554355665e+03 -2.323864554356600e+03 9.34961e-10 1.51385e-08 3 1.893193105608004e+03 1.893193105606148e+03 1.85514e-09 2.64611e-08 ----------------------------------------------------------------------------------------------------- 30 user17 1 2.098062670468773e+04 2.098062670468813e+04 4.00178e-10 1.13403e-07 * 2 -3.722000511484007e+03 -3.722000511483536e+03 4.71118e-10 1.89857e-08 3 -1.501115382645988e+04 -1.501115382644202e+04 1.78570e-08 3.57250e-08 ----------------------------------------------------------------------------------------------------- 31 user17 1 2.911736151749778e+03 2.911736151749606e+03 1.72804e-10 2.08784e-08 2 1.036212949313147e+04 1.036212949313206e+04 5.83896e-10 3.13412e-08 3 8.336372232154150e+03 8.336372232149568e+03 4.58203e-09 2.18861e-08 ----------------------------------------------------------------------------------------------------- 32 user17 1 -2.091291597412440e+04 -2.091291597412921e+04 4.80941e-09 2.34362e-07 * 2 3.898072735458788e+03 3.898072735458309e+03 4.79758e-10 2.42735e-08 3 1.507683877359756e+04 1.507683877359631e+04 1.24783e-09 1.34434e-07 * ----------------------------------------------------------------------------------------------------- * 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 = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 2.28751e-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 = user18 | a0 = 1.5436792373657227 | (Configuration in file "config-user18.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user18 1 -1.079520928500331e+01 -1.079520928495152e+01 5.17861e-11 2.12808e-11 2 -3.030005971465261e+01 -3.030005971471098e+01 5.83675e-11 1.43590e-09 3 -5.871897700299514e+00 -5.871897700283283e+00 1.62315e-11 1.65881e-10 ----------------------------------------------------------------------------------------------------- 2 user18 1 9.361418658601049e+01 9.361418658604354e+01 3.30544e-11 6.93532e-10 2 -3.696680116487758e+01 -3.696680116484283e+01 3.47526e-11 1.09553e-09 3 -1.714769927572700e+02 -1.714769927573221e+02 5.20970e-11 1.00971e-09 ----------------------------------------------------------------------------------------------------- 3 user18 1 -8.796759851099476e+02 -8.796759851099072e+02 4.04725e-11 2.06717e-09 2 -4.991237517468839e+02 -4.991237517472291e+02 3.45210e-10 1.57979e-09 3 -1.884081605867262e+02 -1.884081605867049e+02 2.12879e-11 2.31918e-09 ----------------------------------------------------------------------------------------------------- 4 user18 1 -3.134078077985406e+02 -3.134078077985059e+02 3.46745e-11 5.12728e-10 2 -2.694870479872114e+02 -2.694870479870159e+02 1.95485e-10 1.64914e-09 3 -4.736581369974518e+02 -4.736581369975263e+02 7.44649e-11 7.82165e-10 ----------------------------------------------------------------------------------------------------- 5 user18 1 -1.543500529456662e+03 -1.543500529458130e+03 1.46861e-09 1.40017e-09 2 -1.574394367953005e+03 -1.574394367952782e+03 2.22599e-10 1.43200e-09 3 6.534085927988626e+01 6.534085927989690e+01 1.06439e-11 1.83168e-09 ----------------------------------------------------------------------------------------------------- 6 user18 1 1.349250778806214e+03 1.349250778805283e+03 9.31323e-10 5.24005e-09 2 1.634610213026822e+03 1.634610213027839e+03 1.01659e-09 7.40783e-09 3 -4.794201664481647e+02 -4.794201664486735e+02 5.08805e-10 8.52936e-10 ----------------------------------------------------------------------------------------------------- 7 user18 1 1.053653744585559e+04 1.053653744584711e+04 8.47831e-09 4.60150e-08 * 2 -1.360333500218965e+04 -1.360333500219293e+04 3.27964e-09 3.93738e-08 * 3 -5.200091619663544e+03 -5.200091619664098e+03 5.53882e-10 4.81214e-09 ----------------------------------------------------------------------------------------------------- 8 user18 1 -1.014463545066125e+04 -1.014463545066088e+04 3.76531e-10 2.93930e-08 * 2 1.381562182132135e+04 1.381562182130556e+04 1.57870e-08 5.13537e-08 * 3 4.734047393227850e+03 4.734047393228581e+03 7.31234e-10 4.37649e-09 ----------------------------------------------------------------------------------------------------- 9 user18 1 -1.322637408116334e+02 -1.322637408115296e+02 1.03796e-10 1.07730e-09 2 4.392602225828364e+01 4.392602225838318e+01 9.95399e-11 7.06414e-10 3 -1.059865193944072e+02 -1.059865193942708e+02 1.36410e-10 4.11902e-10 ----------------------------------------------------------------------------------------------------- 10 user18 1 2.422214965619223e+02 2.422214965617331e+02 1.89175e-10 3.63400e-10 2 2.318113260186245e+02 2.318113260186431e+02 1.86162e-11 4.97707e-09 3 -7.456113569911956e+02 -7.456113569915004e+02 3.04794e-10 9.24229e-09 ----------------------------------------------------------------------------------------------------- 11 user18 1 1.213843044635611e+03 1.213843044636424e+03 8.12406e-10 1.40471e-09 2 -3.632649247983216e+03 -3.632649247984999e+03 1.78306e-09 3.09665e-08 * 3 -8.438932951494546e+01 -8.438932951514677e+01 2.01311e-10 1.88807e-09 ----------------------------------------------------------------------------------------------------- 12 user18 1 -1.421007408361538e+03 -1.421007408362065e+03 5.26825e-10 1.25578e-09 2 3.440071039814576e+03 3.440071039814543e+03 3.27418e-11 2.78883e-08 * 3 9.004334565753595e+02 9.004334565758238e+02 4.64297e-10 1.25476e-09 ----------------------------------------------------------------------------------------------------- 13 user18 1 -1.005304421434773e+01 -1.005304421419810e+01 1.49623e-10 1.54570e-10 2 1.640401521634421e+01 1.640401521665345e+01 3.09246e-10 1.04919e-09 3 8.444271924579740e+00 8.444271924553329e+00 2.64109e-11 4.30264e-10 ----------------------------------------------------------------------------------------------------- 14 user18 1 -2.348776486364274e+00 -2.348776486378378e+00 1.41034e-11 5.10495e-10 2 -2.273012348859540e+00 -2.273012348861029e+00 1.48903e-12 4.14239e-10 3 1.864174898614767e+00 1.864174898583364e+00 3.14029e-11 1.09599e-10 ----------------------------------------------------------------------------------------------------- 15 user18 1 7.269172969423577e+00 7.269172969416291e+00 7.28573e-12 4.02545e-09 2 3.503881714852174e+01 3.503881714868983e+01 1.68093e-10 5.35259e-10 3 -3.026286033584039e+01 -3.026286033586050e+01 2.01048e-11 1.88681e-09 ----------------------------------------------------------------------------------------------------- 16 user18 1 5.969945827628689e+01 5.969945827639721e+01 1.10319e-10 1.88945e-09 2 -8.253847056701169e+00 -8.253847056674999e+00 2.61693e-11 2.10044e-10 3 2.968570061110207e+01 2.968570061101198e+01 9.00862e-11 1.32693e-09 ----------------------------------------------------------------------------------------------------- 17 user18 1 -1.369929961713740e+02 -1.369929961714513e+02 7.73070e-11 2.92431e-10 2 -3.249592100511374e+01 -3.249592100514009e+01 2.63540e-11 5.38693e-09 3 -2.118155339083040e+02 -2.118155339082951e+02 8.92442e-12 1.17058e-09 ----------------------------------------------------------------------------------------------------- 18 user18 1 4.031692251638044e+02 4.031692251631886e+02 6.15842e-10 2.13414e-08 * 2 1.621394636770758e+02 1.621394636771769e+02 1.01124e-10 7.86912e-10 3 6.113917858264958e+02 6.113917858262819e+02 2.13959e-10 5.43650e-10 ----------------------------------------------------------------------------------------------------- 19 user18 1 1.334894729959892e+02 1.334894729958859e+02 1.03313e-10 7.01334e-10 2 2.796887882995604e+01 2.796887882978089e+01 1.75149e-10 1.19741e-09 3 2.186271513457873e+02 2.186271513454721e+02 3.15140e-10 2.23687e-09 ----------------------------------------------------------------------------------------------------- 20 user18 1 -1.503296323048226e+01 -1.503296323059681e+01 1.14555e-10 6.75968e-10 2 2.033977799268013e+00 2.033977799162068e+00 1.05945e-10 7.22949e-10 3 1.022704873448369e+01 1.022704873444183e+01 4.18598e-11 4.12426e-10 ----------------------------------------------------------------------------------------------------- 21 user18 1 1.055442650463004e+02 1.055442650462742e+02 2.62048e-11 9.98483e-10 2 -1.084909604042789e+02 -1.084909604042933e+02 1.43530e-11 3.74527e-10 3 3.763292800269163e+02 3.763292800271308e+02 2.14527e-10 2.50429e-09 ----------------------------------------------------------------------------------------------------- 22 user18 1 5.197553590443043e+02 5.197553590437799e+02 5.24437e-10 1.24544e-09 2 2.961360904834872e+02 2.961360904834646e+02 2.25668e-11 2.95290e-09 3 6.474279173899024e+02 6.474279173899512e+02 4.87717e-11 1.22634e-09 ----------------------------------------------------------------------------------------------------- 23 user18 1 5.530756299245193e+01 5.530756299258308e+01 1.31152e-10 1.37553e-09 2 -5.229913835646262e+00 -5.229913835493500e+00 1.52762e-10 3.73637e-10 3 5.696912243220871e+01 5.696912243226622e+01 5.75113e-11 1.05182e-09 ----------------------------------------------------------------------------------------------------- 24 user18 1 2.948836684008145e+03 2.948836684008630e+03 4.85215e-10 1.21649e-08 * 2 -2.478288957196552e+03 -2.478288957195688e+03 8.64020e-10 1.31968e-09 3 -6.210884796492078e+02 -6.210884796492072e+02 5.68434e-13 3.56465e-09 ----------------------------------------------------------------------------------------------------- 25 user18 1 -1.162644215391145e+02 -1.162644215390878e+02 2.67022e-11 4.64013e-10 2 1.400848377299275e+01 1.400848377286533e+01 1.27423e-10 4.77158e-08 * 3 -9.651631965988113e+01 -9.651631965969554e+01 1.85594e-10 1.11001e-10 ----------------------------------------------------------------------------------------------------- 26 user18 1 -1.643160053581391e+02 -1.643160053580704e+02 6.86953e-11 1.93302e-09 2 5.020515459539887e+01 5.020515459526314e+01 1.35728e-10 1.39101e-09 3 -1.356401132251716e+02 -1.356401132251380e+02 3.35945e-11 6.75186e-10 ----------------------------------------------------------------------------------------------------- 27 user18 1 -2.944141941732088e+03 -2.944141941730551e+03 1.53614e-09 6.55928e-09 2 2.501689039153434e+03 2.501689039154814e+03 1.37970e-09 3.98995e-09 3 6.355021396485722e+02 6.355021396489677e+02 3.95517e-10 3.87104e-10 ----------------------------------------------------------------------------------------------------- 28 user18 1 1.843141576524176e+01 1.843141576511626e+01 1.25500e-10 7.25560e-10 2 8.378938104956244e+01 8.378938104990431e+01 3.41871e-10 9.67177e-10 3 1.269783318838521e+02 1.269783318838424e+02 9.72022e-12 5.51694e-10 ----------------------------------------------------------------------------------------------------- 29 user18 1 -5.571262673713774e+03 -5.571262673715852e+03 2.07729e-09 1.55524e-09 2 -2.968522754228908e+03 -2.968522754228737e+03 1.70985e-10 1.32950e-08 * 3 -1.668696553361915e+03 -1.668696553362488e+03 5.72754e-10 1.17348e-09 ----------------------------------------------------------------------------------------------------- 30 user18 1 5.533846206762000e+03 5.533846206759043e+03 2.95768e-09 4.33611e-08 * 2 3.177505930940876e+03 3.177505930942024e+03 1.14869e-09 1.48748e-08 * 3 1.286299712784986e+03 1.286299712784803e+03 1.83491e-10 5.38330e-09 ----------------------------------------------------------------------------------------------------- 31 user18 1 1.185088582308494e+02 1.185088582308380e+02 1.14682e-11 2.23650e-10 2 -3.084303634341149e+02 -3.084303634339614e+02 1.53534e-10 6.43354e-10 3 3.087086574548125e+02 3.087086574546507e+02 1.61833e-10 1.74521e-09 ----------------------------------------------------------------------------------------------------- 32 user18 1 6.637432023011161e+01 6.637432023016814e+01 5.65308e-11 9.57129e-10 2 2.528235314309347e+01 2.528235314312736e+01 3.38929e-11 1.14890e-09 3 2.006570361489171e+02 2.006570361490714e+02 1.54273e-10 1.49353e-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 = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 5.20874e-11 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 = user19 | a0 = 1.5436792373657227 | (Configuration in file "config-user19.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user19 1 6.214599070984903e+00 6.214599070947937e+00 3.69660e-11 3.81629e-09 2 5.775605484832975e+00 5.775605484642619e+00 1.90356e-10 1.89023e-09 3 6.074622380909414e+00 6.074622381056498e+00 1.47084e-10 1.98013e-10 ----------------------------------------------------------------------------------------------------- 2 user19 1 -1.844764870994211e+03 -1.844764870993898e+03 3.13094e-10 1.75919e-08 2 -1.196878608915918e+03 -1.196878608915894e+03 2.45564e-11 5.39671e-09 3 -6.857207974390158e+03 -6.857207974381250e+03 8.90759e-09 3.13566e-08 ----------------------------------------------------------------------------------------------------- 3 user19 1 -1.720142698035864e+02 -1.720142698035474e+02 3.90230e-11 5.29405e-09 2 -2.885694938547523e+01 -2.885694938536213e+01 1.13094e-10 4.62851e-10 3 2.532789982956407e+02 2.532789982959570e+02 3.16305e-10 6.02427e-10 ----------------------------------------------------------------------------------------------------- 4 user19 1 1.009464504944305e+03 1.009464504946142e+03 1.83707e-09 4.48824e-09 2 -1.336090994930326e+04 -1.336090994930040e+04 2.86309e-09 4.91327e-08 3 -1.100334141193706e+04 -1.100334141192809e+04 8.96216e-09 4.91618e-08 ----------------------------------------------------------------------------------------------------- 5 user19 1 3.892462373372779e+00 3.892462373592882e+00 2.20103e-10 4.02173e-09 2 -4.276474315733112e+02 -4.276474315728689e+02 4.42299e-10 1.07224e-09 3 -5.905723170722650e+02 -5.905723170723393e+02 7.42375e-11 2.61025e-10 ----------------------------------------------------------------------------------------------------- 6 user19 1 1.106989817066312e+02 1.106989817071330e+02 5.01785e-10 1.76168e-09 2 -5.838168620575599e+01 -5.838168620585379e+01 9.77991e-11 1.90152e-09 3 9.823836508517921e+00 9.823836508555081e+00 3.71596e-11 6.32358e-10 ----------------------------------------------------------------------------------------------------- 7 user19 1 2.823444070784276e+01 2.823444070755083e+01 2.91926e-10 3.38061e-09 2 -9.992304553286662e+00 -9.992304553147175e+00 1.39487e-10 5.40396e-10 3 1.822532945528910e+01 1.822532945515210e+01 1.37000e-10 3.98828e-10 ----------------------------------------------------------------------------------------------------- 8 user19 1 2.902321491978020e+03 2.902321491979201e+03 1.18098e-09 1.90807e-08 2 -1.010676535364147e+03 -1.010676535364296e+03 1.49157e-10 3.70528e-09 3 1.777973084794178e+03 1.777973084794435e+03 2.56478e-10 1.36697e-08 ----------------------------------------------------------------------------------------------------- 9 user19 1 4.618009548940895e-01 4.618009545885725e-01 3.05517e-10 2.51179e-09 2 7.645548470363868e-01 7.645548472362996e-01 1.99913e-10 3.71352e-10 3 5.712190678313508e+00 5.712190678380130e+00 6.66214e-11 1.24012e-09 ----------------------------------------------------------------------------------------------------- 10 user19 1 1.021788117368585e+01 1.021788117371034e+01 2.44853e-11 1.78280e-09 2 -9.287590890115098e+00 -9.287590890203386e+00 8.82885e-11 1.72930e-10 3 -2.976528706985546e+00 -2.976528707022877e+00 3.73315e-11 1.12763e-09 ----------------------------------------------------------------------------------------------------- 11 user19 1 -1.143635017184845e+03 -1.143635017185017e+03 1.71894e-10 1.22136e-08 2 2.423558544344142e+03 2.423558544343058e+03 1.08366e-09 1.25692e-08 3 5.498753247527203e+03 5.498753247532411e+03 5.20868e-09 3.75512e-08 ----------------------------------------------------------------------------------------------------- 12 user19 1 -2.683184384316123e+01 -2.683184384303945e+01 1.21787e-10 1.78845e-09 2 1.574687596692524e+01 1.574687596711521e+01 1.89962e-10 2.57406e-09 3 -1.742384170649235e+01 -1.742384170642903e+01 6.33165e-11 5.39320e-10 ----------------------------------------------------------------------------------------------------- 13 user19 1 1.729646514486666e+02 1.729646514482444e+02 4.22261e-10 1.29239e-09 2 2.804898398055244e+02 2.804898398054992e+02 2.51816e-11 2.44029e-09 3 -1.973053924522002e+02 -1.973053924521981e+02 2.04636e-12 2.24870e-09 ----------------------------------------------------------------------------------------------------- 14 user19 1 4.058565596641243e+00 4.058565596631624e+00 9.61897e-12 6.15561e-11 2 -1.188914917807292e+00 -1.188914917658419e+00 1.48874e-10 2.06385e-10 3 6.609723467962758e-01 6.609723465953881e-01 2.00888e-10 4.90104e-08 ----------------------------------------------------------------------------------------------------- 15 user19 1 1.137644104359332e+03 1.137644104361093e+03 1.76055e-09 2.57705e-09 2 4.443843463988283e+03 4.443843463988876e+03 5.92991e-10 2.72394e-08 3 -1.026357567839468e+04 -1.026357567839883e+04 4.14366e-09 6.52271e-08 * ----------------------------------------------------------------------------------------------------- 16 user19 1 -3.119188824177294e+04 -3.119188824176354e+04 9.39326e-09 2.00936e-07 * 2 4.591139560973711e+03 4.591139560979247e+03 5.53609e-09 1.56688e-08 3 -1.297354880974688e+04 -1.297354880974727e+04 3.94721e-10 2.99406e-09 ----------------------------------------------------------------------------------------------------- 17 user19 1 -7.664914147691872e+00 -7.664914147793397e+00 1.01525e-10 8.85111e-10 2 -3.308032506069543e+01 -3.308032506171899e+01 1.02356e-09 9.76144e-10 3 2.570368805037094e+01 2.570368805027373e+01 9.72022e-11 3.88315e-10 ----------------------------------------------------------------------------------------------------- 18 user19 1 3.775766544234450e+02 3.775766544250367e+02 1.59167e-09 3.26719e-09 2 7.033273730060091e+01 7.033273730059884e+01 2.07478e-12 1.88552e-09 3 -8.593583896594398e+02 -8.593583896592976e+02 1.42222e-10 1.82456e-09 ----------------------------------------------------------------------------------------------------- 19 user19 1 -3.717621503743776e+03 -3.717621503743070e+03 7.06223e-10 1.15124e-08 2 -6.914778284119075e+01 -6.914778284149757e+01 3.06827e-10 3.16760e-10 3 3.522330225198121e+03 3.522330225196857e+03 1.26420e-09 1.37989e-08 ----------------------------------------------------------------------------------------------------- 20 user19 1 -5.837520134395432e+02 -5.837520134399372e+02 3.93925e-10 3.54316e-09 2 -2.932692237981029e+02 -2.932692237983468e+02 2.43858e-10 7.58121e-10 3 6.024961411726658e+02 6.024961411725634e+02 1.02432e-10 4.47528e-09 ----------------------------------------------------------------------------------------------------- 21 user19 1 2.958040520268332e+03 2.958040520267420e+03 9.12223e-10 2.51293e-09 2 3.177414828153784e+00 3.177414828553568e+00 3.99785e-10 1.94025e-09 3 -3.826887428998541e+03 -3.826887429000905e+03 2.36378e-09 4.58217e-08 ----------------------------------------------------------------------------------------------------- 22 user19 1 3.213384346464032e+03 3.213384346463838e+03 1.94632e-10 8.44011e-10 2 -5.516643759995815e+03 -5.516643759991774e+03 4.04088e-09 2.53112e-09 3 6.225611615850474e+03 6.225611615846140e+03 4.33374e-09 6.28825e-09 ----------------------------------------------------------------------------------------------------- 23 user19 1 7.569174390591202e+02 7.569174390594645e+02 3.44357e-10 1.99451e-08 2 8.426173844268641e+01 8.426173844303389e+01 3.47484e-10 9.21889e-09 3 2.993629540798329e+02 2.993629540807197e+02 8.86757e-10 1.28881e-09 ----------------------------------------------------------------------------------------------------- 24 user19 1 9.144848749297760e+02 9.144848749305578e+02 7.81824e-10 9.22341e-09 2 -1.125340177585622e+03 -1.125340177585692e+03 7.00311e-11 4.45789e-09 3 3.587314739461596e+02 3.587314739462971e+02 1.37561e-10 3.87485e-09 ----------------------------------------------------------------------------------------------------- 25 user19 1 -1.238309863922108e+03 -1.238309863922141e+03 3.36513e-11 3.66867e-09 2 1.343549514106611e+04 1.343549514106583e+04 2.89219e-10 6.62858e-08 * 3 1.093020701824905e+04 1.093020701825117e+04 2.11730e-09 7.28123e-08 * ----------------------------------------------------------------------------------------------------- 26 user19 1 -7.052705604806870e+01 -7.052705604877336e+01 7.04659e-10 4.38015e-09 2 4.884466174538247e+01 4.884466174502676e+01 3.55712e-10 9.01492e-09 3 4.180848123946500e+01 4.180848123935175e+01 1.13246e-10 1.87373e-08 ----------------------------------------------------------------------------------------------------- 27 user19 1 8.247330827706619e+03 8.247330827718208e+03 1.15888e-08 1.22200e-08 2 -3.519994494991921e+03 -3.519994494992362e+03 4.41105e-10 3.39060e-08 3 -2.354808566475904e+03 -2.354808566472953e+03 2.95131e-09 1.45742e-08 ----------------------------------------------------------------------------------------------------- 28 user19 1 -8.815087939503455e+03 -8.815087939512076e+03 8.62019e-09 8.33097e-09 2 4.754412473350173e+03 4.754412473355579e+03 5.40604e-09 3.10602e-08 3 2.369938774983629e+03 2.369938774982573e+03 1.05638e-09 1.09148e-08 ----------------------------------------------------------------------------------------------------- 29 user19 1 -4.293424725314674e+03 -4.293424725314858e+03 1.83718e-10 4.71109e-08 2 9.965133530303241e+02 9.965133530310447e+02 7.20661e-10 9.64997e-09 3 4.056922101194510e+03 4.056922101192589e+03 1.92085e-09 3.02066e-08 ----------------------------------------------------------------------------------------------------- 30 user19 1 3.126078099047033e+04 3.126078099045457e+04 1.57561e-08 7.97227e-08 * 2 -4.485727114630498e+03 -4.485727114629598e+03 9.00400e-10 7.53244e-09 3 1.295736986259443e+04 1.295736986260161e+04 7.18137e-09 2.46055e-08 ----------------------------------------------------------------------------------------------------- 31 user19 1 1.849217592885142e+02 1.849217592884518e+02 6.23572e-11 3.16513e-09 2 -2.251557821480392e+02 -2.251557821476606e+02 3.78549e-10 1.16574e-09 3 -3.768306379117870e+01 -3.768306379110694e+01 7.17577e-11 2.20176e-09 ----------------------------------------------------------------------------------------------------- 32 user19 1 -1.940886372064955e+02 -1.940886372065881e+02 9.25411e-11 1.20082e-09 2 2.178226669870722e+02 2.178226669867591e+02 3.13094e-10 2.84359e-09 3 2.370478478621556e+01 2.370478478615571e+01 5.98490e-11 1.32509e-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 = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 6.61577e-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 = user20 | a0 = 1.5436792373657227 | (Configuration in file "config-user20.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 user20 1 2.136372916096844e+01 2.136372916102313e+01 5.46869e-11 3.19591e-10 2 -1.040127030996218e+02 -1.040127030995543e+02 6.75016e-11 6.09745e-10 3 -5.896176761899088e+01 -5.896176761893681e+01 5.40723e-11 3.18963e-10 ----------------------------------------------------------------------------------------------------- 2 user20 1 -3.340523249082289e+02 -3.340523249083950e+02 1.66096e-10 4.14275e-10 2 3.639980646893558e+02 3.639980646895169e+02 1.61094e-10 8.37645e-10 3 -3.485076495246155e+02 -3.485076495247073e+02 9.18021e-11 1.34764e-09 ----------------------------------------------------------------------------------------------------- 3 user20 1 -1.573707800090673e+02 -1.573707800086972e+02 3.70079e-10 2.73269e-09 2 -4.014171234800490e+01 -4.014171234796973e+01 3.51719e-11 7.00531e-10 3 1.053480749278949e+02 1.053480749279657e+02 7.08127e-11 1.27635e-09 ----------------------------------------------------------------------------------------------------- 4 user20 1 -8.407562777291520e+01 -8.407562777287355e+01 4.16520e-11 6.50800e-10 2 -1.395014134989961e+03 -1.395014134990810e+03 8.48559e-10 1.02889e-08 3 5.035071491762972e+02 5.035071491764275e+02 1.30342e-10 2.34439e-09 ----------------------------------------------------------------------------------------------------- 5 user20 1 1.519188607259591e+04 1.519188607259357e+04 2.34832e-09 5.37184e-08 * 2 -1.426345719467684e+04 -1.426345719468351e+04 6.67387e-09 1.31237e-06 * 3 -1.545812718432655e+04 -1.545812718432879e+04 2.23372e-09 5.40458e-08 * ----------------------------------------------------------------------------------------------------- 6 user20 1 2.305465588767263e+03 2.305465588766586e+03 6.77574e-10 5.43741e-09 2 -3.103385411137901e+03 -3.103385411137276e+03 6.24368e-10 1.75050e-08 3 3.682658198674638e+02 3.682658198674039e+02 5.98561e-11 8.45262e-10 ----------------------------------------------------------------------------------------------------- 7 user20 1 5.181953631576528e+03 5.181953631575742e+03 7.85803e-10 6.83394e-09 2 -2.799182396586175e+03 -2.799182396587084e+03 9.08585e-10 2.06319e-09 3 1.765422585732019e+02 1.765422585730878e+02 1.14113e-10 8.85990e-10 ----------------------------------------------------------------------------------------------------- 8 user20 1 -1.754174181919157e+04 -1.754174181916950e+04 2.20643e-08 1.66252e-07 * 2 1.614135146676363e+04 1.614135146676311e+04 5.20231e-10 5.80108e-07 * 3 1.280788392149805e+04 1.280788392150793e+04 9.87893e-09 9.06766e-08 * ----------------------------------------------------------------------------------------------------- 9 user20 1 -5.255295359949529e+01 -5.255295359910434e+01 3.90948e-10 2.65887e-09 2 1.388305379868775e+03 1.388305379867347e+03 1.42813e-09 9.61700e-09 3 -5.534909831516048e+02 -5.534909831517575e+02 1.52681e-10 2.38651e-09 ----------------------------------------------------------------------------------------------------- 10 user20 1 -6.493564933267086e+02 -6.493564933264489e+02 2.59661e-10 3.27384e-09 2 -4.634747816050060e+01 -4.634747816085812e+01 3.57524e-10 1.39092e-09 3 -4.997358548636199e+02 -4.997358548634427e+02 1.77124e-10 3.25264e-09 ----------------------------------------------------------------------------------------------------- 11 user20 1 4.311602523656861e+03 4.311602523651789e+03 5.07225e-09 3.54976e-08 * 2 -6.625658329269782e+03 -6.625658329271024e+03 1.24146e-09 2.50529e-08 3 -2.154323470982619e+03 -2.154323470983291e+03 6.71662e-10 6.98310e-09 ----------------------------------------------------------------------------------------------------- 12 user20 1 -5.079941758257254e+03 -5.079941758255096e+03 2.15823e-09 2.20134e-08 2 5.106007797829085e+03 5.106007797824998e+03 4.08636e-09 4.84124e-09 3 -2.278179257794700e+02 -2.278179257798245e+02 3.54504e-10 3.67518e-09 ----------------------------------------------------------------------------------------------------- 13 user20 1 -2.500072721128484e+03 -2.500072721128834e+03 3.49701e-10 1.34150e-08 2 2.605032042003703e+03 2.605032042003037e+03 6.65750e-10 7.93216e-09 3 -5.077641703518365e+02 -5.077641703525421e+02 7.05541e-10 2.88838e-09 ----------------------------------------------------------------------------------------------------- 14 user20 1 2.272121915254106e+03 2.272121915255506e+03 1.40017e-09 2.09402e-08 2 -2.627308745703895e+02 -2.627308745701817e+02 2.07763e-10 3.93914e-09 3 -1.603798951638910e+03 -1.603798951638571e+03 3.39242e-10 1.36026e-08 ----------------------------------------------------------------------------------------------------- 15 user20 1 3.568882387589339e+01 3.568882387565304e+01 2.40355e-10 6.01840e-09 2 -2.207240482109205e+00 -2.207240482267909e+00 1.58705e-10 4.29370e-09 3 -3.697620260239339e+01 -3.697620260207333e+01 3.20064e-10 8.51264e-09 ----------------------------------------------------------------------------------------------------- 16 user20 1 -1.113731843228924e+03 -1.113731843229325e+03 4.01315e-10 6.09521e-09 2 1.029772351769948e+03 1.029772351770892e+03 9.44056e-10 3.08728e-09 3 1.986823489905370e+03 1.986823489907373e+03 2.00362e-09 3.18717e-08 * ----------------------------------------------------------------------------------------------------- 17 user20 1 -3.133515412797895e+01 -3.133515412802575e+01 4.67928e-11 3.89747e-09 2 -8.487713795686767e+00 -8.487713795341421e+00 3.45347e-10 1.62461e-09 3 -7.509565677753809e+00 -7.509565677628180e+00 1.25629e-10 4.67208e-10 ----------------------------------------------------------------------------------------------------- 18 user20 1 -1.258847277143351e+03 -1.258847277144208e+03 8.57426e-10 7.03903e-09 2 -7.277433345592489e+02 -7.277433345590601e+02 1.88720e-10 1.48299e-08 3 6.434180626077213e+02 6.434180626077820e+02 6.07088e-11 5.91721e-08 * ----------------------------------------------------------------------------------------------------- 19 user20 1 -9.278925185989387e+01 -9.278925185975218e+01 1.41682e-10 1.29864e-08 2 -9.429286749769069e+01 -9.429286749776361e+01 7.29159e-11 1.14730e-09 3 5.928987743046370e+01 5.928987743047869e+01 1.49925e-11 1.22229e-09 ----------------------------------------------------------------------------------------------------- 20 user20 1 -4.218219416553042e+01 -4.218219416535712e+01 1.73294e-10 2.55734e-09 2 4.643895590689737e+01 4.643895590712212e+01 2.24752e-10 3.14984e-10 3 5.514092504666400e+00 5.514092504489338e+00 1.77062e-10 1.45281e-09 ----------------------------------------------------------------------------------------------------- 21 user20 1 -6.182409140464319e+03 -6.182409140463809e+03 5.09317e-10 5.92081e-09 2 -6.862442567972389e+03 -6.862442567973758e+03 1.36879e-09 3.54148e-08 * 3 1.221988240235619e+03 1.221988240235619e+03 2.27374e-13 1.99939e-08 ----------------------------------------------------------------------------------------------------- 22 user20 1 3.918964149210203e+03 3.918964149211034e+03 8.31278e-10 2.19279e-09 2 7.315581990172778e+03 7.315581990170720e+03 2.05819e-09 3.20879e-08 * 3 1.240451981260516e+03 1.240451981261103e+03 5.87306e-10 3.07318e-09 ----------------------------------------------------------------------------------------------------- 23 user20 1 1.720270192098160e+01 1.720270192029918e+01 6.82423e-10 1.03128e-09 2 -7.000882706028182e+00 -7.000882706022226e+00 5.95524e-12 1.24100e-09 3 6.391653703366467e+00 6.391653703442501e+00 7.60334e-11 1.61485e-09 ----------------------------------------------------------------------------------------------------- 24 user20 1 3.655783876300632e+02 3.655783876302544e+02 1.91221e-10 7.23219e-09 2 -4.438918169430561e+02 -4.438918169424569e+02 5.99186e-10 3.08444e-09 3 2.528183006515677e+02 2.528183006514749e+02 9.28253e-11 1.75478e-09 ----------------------------------------------------------------------------------------------------- 25 user20 1 -5.360950380787768e+02 -5.360950380789008e+02 1.23919e-10 1.24146e-10 2 -3.036969334217562e+02 -3.036969334217103e+02 4.58726e-11 6.66262e-10 3 8.338888082723820e+02 8.338888082723281e+02 5.38876e-11 8.50423e-09 ----------------------------------------------------------------------------------------------------- 26 user20 1 1.120112273255896e+03 1.120112273255232e+03 6.64386e-10 5.69867e-09 2 1.862336776365227e+03 1.862336776364855e+03 3.72211e-10 3.94789e-09 3 1.888881117060299e+03 1.888881117060264e+03 3.54703e-11 5.02087e-09 ----------------------------------------------------------------------------------------------------- 27 user20 1 -2.858869440387629e+03 -2.858869440390202e+03 2.57342e-09 1.11531e-08 2 -1.104667760188175e+03 -1.104667760187685e+03 4.89308e-10 5.94355e-09 3 -1.642886276187990e+02 -1.642886276178364e+02 9.62615e-10 1.11052e-09 ----------------------------------------------------------------------------------------------------- 28 user20 1 -4.130635799864632e+00 -4.130635799662100e+00 2.02532e-10 2.25699e-09 2 3.718188821333011e+00 3.718188821642793e+00 3.09782e-10 1.02549e-07 * 3 -5.298501546807135e+00 -5.298501546660956e+00 1.46180e-10 2.15230e-09 ----------------------------------------------------------------------------------------------------- 29 user20 1 7.659322610793696e+02 7.659322610796690e+02 2.99451e-10 2.46644e-09 2 9.165986899397808e+02 9.165986899396236e+02 1.57229e-10 7.00538e-10 3 -7.380711215252271e+02 -7.380711215258253e+02 5.98220e-10 2.39265e-09 ----------------------------------------------------------------------------------------------------- 30 user20 1 1.869082103163505e+02 1.869082103160389e+02 3.11587e-10 2.51623e-09 2 2.229787225342911e+02 2.229787225343780e+02 8.68283e-11 1.30009e-09 3 1.962144628595419e+01 1.962144628532257e+01 6.31626e-10 1.79404e-09 ----------------------------------------------------------------------------------------------------- 31 user20 1 -7.246017165527689e+00 -7.246017165526825e+00 8.63309e-13 6.54659e-10 2 -1.740142224188201e+00 -1.740142224173272e+00 1.49287e-11 1.40881e-09 3 -6.991692528311367e+00 -6.991692528452162e+00 1.40796e-10 5.43438e-10 ----------------------------------------------------------------------------------------------------- 32 user20 1 2.832020202315112e+03 2.832020202316861e+03 1.74896e-09 7.94080e-09 2 1.193981067964694e+03 1.193981067964585e+03 1.08685e-10 6.48447e-09 3 2.510293757766745e+02 2.510293757767944e+02 1.19911e-10 2.30222e-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 = 2: |F_model - F_numer| error = ----------------------- = 7.19018e-11 max{|F_numer|, eps} ERROR: Unable to perform verification check. Message = [Errno 36] File name too long: 'output/config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZruser01user02user03user04user05user06user07user08user09user10user11user12user13user14user15user16user17user18user19user20.xyz'