!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 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 = 5.91361904144 | (Configuration in file "config-Ac.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ac 1 -3.481409278707279e+00 -3.481409278709128e+00 1.84963e-12 2.54174e-11 2 -4.714882940709552e+00 -4.714882940709801e+00 2.48690e-13 2.42518e-10 * 3 -7.500189568037756e+00 -7.500189568033966e+00 3.78986e-12 6.66711e-11 ----------------------------------------------------------------------------------------------------- 2 Ac 1 -5.237838069164756e+00 -5.237838069169400e+00 4.64428e-12 4.15934e-11 2 1.299842722637262e+01 1.299842722636694e+01 5.68079e-12 8.70770e-12 3 -1.006342144317515e+00 -1.006342144317541e+00 2.57572e-14 7.75389e-11 ----------------------------------------------------------------------------------------------------- 3 Ac 1 8.143435015379751e+00 8.143435015388267e+00 8.51585e-12 1.44667e-11 2 -1.141479450982647e+01 -1.141479450981370e+01 1.27702e-11 3.02517e-10 * 3 1.685370916842278e-01 1.685370916787398e-01 5.48800e-12 2.66627e-10 * ----------------------------------------------------------------------------------------------------- 4 Ac 1 -3.320815515667985e+00 -3.320815515677634e+00 9.64873e-12 1.60072e-11 2 7.061240204525202e+00 7.061240204522119e+00 3.08287e-12 7.72982e-12 3 3.006839655307859e+00 3.006839655305029e+00 2.82974e-12 3.25868e-11 ----------------------------------------------------------------------------------------------------- 5 Ac 1 5.058420151291029e+00 5.058420151290376e+00 6.53699e-13 7.93072e-11 2 -6.768935915176534e+00 -6.768935915177559e+00 1.02585e-12 8.87805e-11 3 1.188595891349130e+00 1.188595891345689e+00 3.44103e-12 1.41602e-11 ----------------------------------------------------------------------------------------------------- 6 Ac 1 1.235315796684652e+00 1.235315796677902e+00 6.74927e-12 8.54783e-12 2 7.000293227200776e+00 7.000293227201993e+00 1.21769e-12 4.99804e-10 * 3 -4.460800026811484e+00 -4.460800026808208e+00 3.27649e-12 6.82716e-11 ----------------------------------------------------------------------------------------------------- 7 Ac 1 8.017588082841764e+00 8.017588082840582e+00 1.18128e-12 4.18510e-12 2 -2.885202790282864e+01 -2.885202790283159e+01 2.94520e-12 3.96696e-11 3 -2.340631527574709e+01 -2.340631527575320e+01 6.11067e-12 2.11351e-11 ----------------------------------------------------------------------------------------------------- 8 Ac 1 -1.637146194032362e+01 -1.637146194032116e+01 2.45848e-12 2.21441e-11 2 -8.288128429767795e+00 -8.288128429764049e+00 3.74634e-12 4.05471e-11 3 -4.785717511518362e+00 -4.785717511519547e+00 1.18483e-12 5.03837e-11 ----------------------------------------------------------------------------------------------------- 9 Ac 1 6.665223344575727e-01 6.665223344626798e-01 5.10714e-12 2.84590e-11 2 -6.587347266575584e+00 -6.587347266569378e+00 6.20570e-12 4.85381e-11 3 -4.813630202980661e+00 -4.813630202980132e+00 5.28466e-13 2.63949e-11 ----------------------------------------------------------------------------------------------------- 10 Ac 1 -7.176803880942621e+00 -7.176803880941860e+00 7.61169e-13 2.05462e-11 2 4.916179249170233e+00 4.916179249174450e+00 4.21707e-12 1.19673e-11 3 -1.124929754074469e+01 -1.124929754074681e+01 2.11919e-12 9.18838e-11 ----------------------------------------------------------------------------------------------------- 11 Ac 1 4.356648054547331e+00 4.356648054537638e+00 9.69269e-12 3.85061e-11 2 -6.945200560916512e+00 -6.945200560904870e+00 1.16422e-11 3.31708e-11 3 -2.738596879326615e+00 -2.738596879326771e+00 1.55875e-13 1.03322e-11 ----------------------------------------------------------------------------------------------------- 12 Ac 1 -1.635026113107056e+00 -1.635026113101159e+00 5.89728e-12 9.40952e-11 2 8.946935725839021e+00 8.946935725831947e+00 7.07345e-12 4.10783e-11 3 3.976150369527819e+00 3.976150369531318e+00 3.49898e-12 6.65468e-12 ----------------------------------------------------------------------------------------------------- 13 Ac 1 -1.262826146793959e+01 -1.262826146796099e+01 2.14015e-11 3.94991e-11 2 -1.474586047906982e+01 -1.474586047907274e+01 2.92211e-12 1.31637e-10 3 -2.722096353386546e+01 -2.722096353386577e+01 3.09086e-13 9.72307e-11 ----------------------------------------------------------------------------------------------------- 14 Ac 1 1.936931223735262e+00 1.936931223734890e+00 3.72813e-13 4.79763e-11 2 4.750857590074251e+00 4.750857590075224e+00 9.73444e-13 5.36694e-10 * 3 -1.608833493415234e+00 -1.608833493414447e+00 7.87148e-13 5.74030e-12 ----------------------------------------------------------------------------------------------------- 15 Ac 1 2.668265323966994e+01 2.668265323966051e+01 9.42535e-12 1.13282e-10 2 -9.407235424909965e+00 -9.407235424946487e+00 3.65219e-11 6.73577e-11 3 6.212781684664561e+00 6.212781684647761e+00 1.67999e-11 3.77565e-12 ----------------------------------------------------------------------------------------------------- 16 Ac 1 6.235646998242384e+00 6.235646998238951e+00 3.43281e-12 8.51319e-12 2 1.924891168950213e+01 1.924891168950934e+01 7.21201e-12 1.19655e-11 3 1.082227223438095e+01 1.082227223436402e+01 1.69234e-11 3.53779e-11 ----------------------------------------------------------------------------------------------------- 17 Ac 1 -6.996733481515225e+00 -6.996733481515045e+00 1.79412e-13 3.19718e-11 2 -8.747004886271640e+00 -8.747004886274553e+00 2.91323e-12 4.77822e-11 3 -9.433891854639908e+00 -9.433891854666911e+00 2.70024e-11 3.16529e-11 ----------------------------------------------------------------------------------------------------- 18 Ac 1 7.991507775109282e+00 7.991507775083931e+00 2.53513e-11 2.60494e-11 2 1.364457272577009e+01 1.364457272577185e+01 1.76748e-12 5.62181e-11 3 1.092357437909707e+01 1.092357437909695e+01 1.26121e-13 2.06040e-11 ----------------------------------------------------------------------------------------------------- 19 Ac 1 3.517108577583588e+00 3.517108577588481e+00 4.89342e-12 4.32836e-11 2 -5.102096315371355e+00 -5.102096315364277e+00 7.07789e-12 9.85327e-11 3 2.463744171157225e+00 2.463744171153869e+00 3.35598e-12 4.44942e-11 ----------------------------------------------------------------------------------------------------- 20 Ac 1 -5.413837097121703e-01 -5.413837097049141e-01 7.25620e-12 6.20965e-10 * 2 1.087769744935029e+01 1.087769744934722e+01 3.07310e-12 7.93126e-11 3 4.934863407562440e+00 4.934863407562461e+00 2.13163e-14 1.92477e-11 ----------------------------------------------------------------------------------------------------- 21 Ac 1 -1.735839012882390e+01 -1.735839012882508e+01 1.17950e-12 6.63825e-11 2 -6.244952723460035e+00 -6.244952723456796e+00 3.23919e-12 2.73763e-11 3 -9.685753097446859e-01 -9.685753097346604e-01 1.00254e-11 1.78410e-11 ----------------------------------------------------------------------------------------------------- 22 Ac 1 7.650559734083804e+00 7.650559734078885e+00 4.91873e-12 2.80975e-11 2 2.935175755546816e+01 2.935175755546544e+01 2.72493e-12 5.07647e-11 3 2.000971944050509e+01 2.000971944051550e+01 1.04166e-11 8.25402e-11 ----------------------------------------------------------------------------------------------------- 23 Ac 1 4.535968374019562e+00 4.535968374020292e+00 7.30083e-13 5.39107e-11 2 -2.513261124062563e+00 -2.513261124068182e+00 5.61906e-12 1.32164e-10 3 7.510320100945598e+00 7.510320100939654e+00 5.94369e-12 1.81890e-11 ----------------------------------------------------------------------------------------------------- 24 Ac 1 1.437289339056784e+00 1.437289339055739e+00 1.04472e-12 2.67533e-11 2 9.430833443582724e+00 9.430833443589759e+00 7.03437e-12 3.71490e-11 3 4.675946998202465e-01 4.675946998237518e-01 3.50531e-12 8.62593e-12 ----------------------------------------------------------------------------------------------------- 25 Ac 1 -9.842836589046632e+00 -9.842836589050206e+00 3.57403e-12 9.07967e-11 2 -1.046904499558329e+01 -1.046904499560328e+01 1.99964e-11 2.07940e-11 3 5.613252525947182e+00 5.613252525939054e+00 8.12772e-12 1.21370e-11 ----------------------------------------------------------------------------------------------------- 26 Ac 1 -4.548619509288558e+00 -4.548619509300569e+00 1.20108e-11 6.12665e-11 2 1.088068013636898e+01 1.088068013636925e+01 2.77112e-13 2.24265e-11 3 -1.189588721301778e+01 -1.189588721301396e+01 3.82450e-12 2.81890e-11 ----------------------------------------------------------------------------------------------------- 27 Ac 1 1.250844995209842e+01 1.250844995209470e+01 3.72147e-12 5.53406e-11 2 -3.111180202605778e+01 -3.111180202598947e+01 6.83151e-11 9.84102e-12 3 5.651013175609471e+00 5.651013175599723e+00 9.74776e-12 3.04841e-11 ----------------------------------------------------------------------------------------------------- 28 Ac 1 -1.999157327881354e+01 -1.999157327880731e+01 6.23146e-12 4.86651e-11 2 1.942763295952754e+01 1.942763295952108e+01 6.45883e-12 7.33458e-11 3 4.255871831788695e+00 4.255871831781461e+00 7.23421e-12 3.22204e-11 ----------------------------------------------------------------------------------------------------- 29 Ac 1 -8.620958017197623e+00 -8.620958017205620e+00 7.99716e-12 7.59481e-11 2 -9.586349547491457e+00 -9.586349547492526e+00 1.06937e-12 8.89724e-11 3 5.746948512898738e+00 5.746948512918900e+00 2.01617e-11 4.42952e-11 ----------------------------------------------------------------------------------------------------- 30 Ac 1 2.147734996122555e+00 2.147734996129063e+00 6.50768e-12 5.31259e-11 2 9.990204036162568e+00 9.990204036167327e+00 4.75886e-12 1.22007e-10 3 7.533417605223084e+00 7.533417605224289e+00 1.20526e-12 7.01386e-11 ----------------------------------------------------------------------------------------------------- 31 Ac 1 8.716085765077594e+00 8.716085765064610e+00 1.29834e-11 4.74660e-11 2 -8.174278008690870e+00 -8.174278008700174e+00 9.30456e-12 3.74065e-11 3 4.426282685399911e+00 4.426282685397499e+00 2.41140e-12 4.11617e-11 ----------------------------------------------------------------------------------------------------- 32 Ac 1 6.914245570249276e+00 6.914245570251462e+00 2.18581e-12 1.66462e-11 2 1.114697983785527e+01 1.114697983784981e+01 5.46052e-12 3.31823e-11 3 6.177261091297946e+00 6.177261091301271e+00 3.32534e-12 1.17186e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 3: |F_model - F_numer| error = ----------------------- = 1.03507e-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 = 3.98826503754 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 1.144031976080817e+00 1.144031976079842e+00 9.74998e-13 3.26694e-12 2 1.120191820253208e+00 1.120191820254056e+00 8.47766e-13 4.01079e-12 3 2.600549596675176e+00 2.600549596675195e+00 1.82077e-14 1.50457e-12 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.501769440002010e+01 -4.501769440002131e+01 1.21503e-12 2.60769e-12 2 4.307549892063560e+01 4.307549892063532e+01 2.77112e-13 2.28084e-12 3 -1.072262052412245e+01 -1.072262052412612e+01 3.66285e-12 1.25890e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -4.723886930272224e+01 -4.723886930271951e+01 2.72848e-12 1.06439e-11 2 -2.966090109284294e+00 -2.966090109283705e+00 5.88418e-13 2.02340e-11 3 3.886216704242195e+01 3.886216704241391e+01 8.04334e-12 3.60671e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 -2.560373404237722e+01 -2.560373404237869e+01 1.47438e-12 2.05063e-11 2 3.954383999337281e+01 3.954383999337598e+01 3.17613e-12 2.50964e-11 3 -9.738131953121146e+01 -9.738131953122128e+01 9.81970e-12 6.60663e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 7.673791144515305e+01 7.673791144516224e+01 9.19442e-12 3.05675e-11 2 -4.277551597886342e+01 -4.277551597886495e+01 1.52767e-12 4.87432e-11 3 -4.224521023866474e+01 -4.224521023866514e+01 4.05009e-13 1.38272e-11 ----------------------------------------------------------------------------------------------------- 6 Ag 1 1.702240408068995e+01 1.702240408068987e+01 7.81597e-14 5.70211e-12 2 -4.092418966188927e-01 -4.092418966198609e-01 9.68225e-13 2.17426e-12 3 -1.463795221665462e+01 -1.463795221665359e+01 1.02851e-12 8.77165e-12 ----------------------------------------------------------------------------------------------------- 7 Ag 1 2.517231264707702e+01 2.517231264707062e+01 6.40910e-12 2.11386e-12 2 -3.038935068431569e+00 -3.038935068431729e+00 1.59872e-13 2.97984e-12 3 -1.241489060852512e+01 -1.241489060852089e+01 4.23306e-12 8.59934e-12 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.367328723637421e+01 -1.367328723637252e+01 1.69109e-12 1.73515e-11 2 -5.801247894171540e+01 -5.801247894171475e+01 6.46594e-13 1.27542e-11 3 7.845660741732989e+01 7.845660741733980e+01 9.90497e-12 2.20552e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -2.913278920428067e+01 -2.913278920428013e+01 5.32907e-13 1.37241e-11 2 -5.131679134039333e+01 -5.131679134039977e+01 6.44462e-12 4.75922e-11 3 -5.006474358821482e+01 -5.006474358821747e+01 2.64322e-12 2.20410e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 1.843575999631455e+02 1.843575999631332e+02 1.23066e-11 1.13204e-10 * 2 3.279435775626069e+01 3.279435775625868e+01 2.00373e-12 3.21371e-10 * 3 -1.783102394672279e+02 -1.783102394672290e+02 1.13687e-12 5.95719e-11 ----------------------------------------------------------------------------------------------------- 11 Ag 1 4.847264648902268e+01 4.847264648901484e+01 7.83729e-12 2.22755e-11 2 1.048508064079867e+01 1.048508064080148e+01 2.80842e-12 1.39782e-11 3 -4.778143486053246e+00 -4.778143486052042e+00 1.20348e-12 6.36291e-12 ----------------------------------------------------------------------------------------------------- 12 Ag 1 -1.670315392991577e+02 -1.670315392991492e+02 8.44125e-12 1.31109e-10 * 2 2.069278492672400e+01 2.069278492673015e+01 6.15330e-12 3.60494e-11 3 2.162477805581231e+02 2.162477805581227e+02 3.97904e-13 2.21405e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -7.818244319663051e+00 -7.818244319667000e+00 3.94973e-12 1.50386e-11 2 6.326941678396803e+01 6.326941678396869e+01 6.67910e-13 4.61000e-11 3 -5.973397273697253e+01 -5.973397273697857e+01 6.03961e-12 1.72520e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -1.195211270442044e+00 -1.195211270442901e+00 8.56870e-13 2.55729e-12 2 2.120602970505490e+00 2.120602970505249e+00 2.40696e-13 3.40394e-12 3 -2.828323562383409e+00 -2.828323562384080e+00 6.71019e-13 2.55076e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 8.000903504470967e+00 8.000903504473065e+00 2.09788e-12 7.55840e-12 2 2.921328835557763e+00 2.921328835558036e+00 2.72671e-13 6.30207e-12 3 7.544723096092541e+00 7.544723096092471e+00 7.01661e-14 1.14905e-10 * ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.705112863420160e+01 1.705112863420162e+01 2.48690e-14 4.30234e-12 2 -3.279145275135007e+00 -3.279145275134095e+00 9.11271e-13 1.48814e-12 3 -1.675332974672058e+01 -1.675332974671764e+01 2.93809e-12 2.80664e-12 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.014408727166749e+01 -1.014408727166641e+01 1.07825e-12 2.74074e-11 2 -1.033744793306920e+02 -1.033744793306869e+02 5.13012e-12 1.28750e-11 3 6.606463985926639e+01 6.606463985926965e+01 3.25429e-12 2.59064e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 6.708134259010200e+01 6.708134259010214e+01 1.42109e-13 1.58593e-11 2 -1.159788346925941e+01 -1.159788346925957e+01 1.56319e-13 3.74811e-12 3 -1.620545588442169e+01 -1.620545588442606e+01 4.36984e-12 4.10907e-11 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -3.250058189522104e-01 -3.250058189547017e-01 2.49134e-12 1.52275e-11 2 2.120636359490182e+00 2.120636359488425e+00 1.75726e-12 8.72369e-12 3 -2.605603896789030e+00 -2.605603896790042e+00 1.01252e-12 6.42908e-12 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.886880306834367e+01 -1.886880306834189e+01 1.77991e-12 1.55254e-12 2 3.603037400155884e+00 3.603037400155263e+00 6.21725e-13 7.86717e-11 3 2.373407669556867e+01 2.373407669557415e+01 5.47828e-12 2.89987e-10 * ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.181140002754536e+01 -1.181140002754385e+01 1.50457e-12 1.51434e-11 2 3.771900533746887e+00 3.771900533750097e+00 3.20988e-12 2.02576e-11 3 2.856580255453274e+01 2.856580255453252e+01 2.16716e-13 6.89226e-13 ----------------------------------------------------------------------------------------------------- 22 Ag 1 2.908297227274229e+01 2.908297227273971e+01 2.57572e-12 3.05640e-11 2 -4.725643499189295e+01 -4.725643499188470e+01 8.24230e-12 1.36566e-11 3 -4.799112064091555e+01 -4.799112064090648e+01 9.06653e-12 4.10409e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -1.816815030991974e+00 -1.816815030992235e+00 2.60680e-13 2.76867e-12 2 -6.446686272037450e-01 -6.446686272030269e-01 7.18092e-13 9.32132e-12 3 -7.429293450632627e-01 -7.429293450645099e-01 1.24722e-12 8.53573e-12 ----------------------------------------------------------------------------------------------------- 24 Ag 1 -1.839658938695693e+01 -1.839658938695624e+01 6.96332e-13 2.71001e-11 2 -3.452331368373957e+01 -3.452331368373955e+01 1.42109e-14 1.92557e-11 3 3.726951048554448e+01 3.726951048554559e+01 1.10845e-12 1.68612e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -3.713532619509480e+01 -3.713532619509645e+01 1.64846e-12 2.57288e-11 2 4.841968925180544e+01 4.841968925179530e+01 1.01323e-11 3.08304e-11 3 3.656235573134001e+01 3.656235573133516e+01 4.85301e-12 1.74012e-11 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -2.052164137181612e+01 -2.052164137181662e+01 5.04485e-13 3.25855e-11 2 -2.154643484497973e+00 -2.154643484495920e+00 2.05347e-12 6.92868e-12 3 1.643075098359378e+01 1.643075098359142e+01 2.36255e-12 2.10640e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 -1.628814896167891e+01 -1.628814896168220e+01 3.28981e-12 2.42011e-11 2 1.780331552772288e+01 1.780331552772262e+01 2.59348e-13 2.19885e-10 * 3 2.332876120604452e+01 2.332876120604087e+01 3.64508e-12 6.76081e-12 ----------------------------------------------------------------------------------------------------- 28 Ag 1 3.202165691127893e+00 3.202165691126939e+00 9.53904e-13 6.89582e-12 2 -2.957896963680653e+00 -2.957896963680464e+00 1.89626e-13 1.20000e-09 * 3 -3.042352099142873e+00 -3.042352099145338e+00 2.46558e-12 7.77955e-12 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.022218522468061e+01 -2.022218522468092e+01 3.09086e-13 1.68754e-11 2 3.850034293117697e+01 3.850034293117420e+01 2.77112e-12 2.97291e-11 3 -5.271518212505844e+01 -5.271518212505302e+01 5.42144e-12 3.91012e-11 ----------------------------------------------------------------------------------------------------- 30 Ag 1 3.837150849229390e+00 3.837150849228967e+00 4.22773e-13 8.61000e-12 2 1.373021272202179e+01 1.373021272202067e+01 1.11733e-12 1.26711e-09 * 3 -1.956351917625842e+01 -1.956351917625479e+01 3.62732e-12 3.26814e-11 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.634075585747275e+01 1.634075585747745e+01 4.70379e-12 7.47136e-12 2 2.264107516007324e+01 2.264107516010581e+01 3.25713e-11 3.02443e-11 3 5.392423077011664e+01 5.392423077010845e+01 8.18545e-12 1.23421e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 -5.261954567750633e+00 -5.261954567752828e+00 2.19469e-12 4.94094e-12 2 -2.305793372861326e+00 -2.305793372859953e+00 1.37312e-12 7.09743e-12 3 3.144952877750292e+00 3.144952877752341e+00 2.04903e-12 1.26184e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 7.66553e-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 = 3.32812595367 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 -4.277595793602287e+00 -4.277595793601840e+00 4.46754e-13 2.73461e-11 2 -9.357761475201439e+00 -9.357761475201290e+00 1.49214e-13 1.35394e-11 3 -1.393671896519227e+01 -1.393671896519218e+01 8.70415e-14 8.48566e-12 ----------------------------------------------------------------------------------------------------- 2 Al 1 -2.016996414470398e+02 -2.016996414470233e+02 1.65414e-11 3.95346e-11 2 -1.014305985641600e+02 -1.014305985641608e+02 8.10019e-13 3.67208e-11 3 -1.843281494276242e+02 -1.843281494276178e+02 6.45173e-12 3.50724e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 -1.166348947741186e+02 -1.166348947741048e+02 1.38556e-11 2.20268e-11 2 -1.336233454608172e+02 -1.336233454608246e+02 7.38964e-12 7.33280e-12 3 6.562155309781562e+01 6.562155309781402e+01 1.60583e-12 7.38822e-11 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.256331903858730e+00 -2.256331903862474e+00 3.74456e-12 2.02869e-11 2 4.635650519688123e+01 4.635650519688949e+01 8.26361e-12 7.05569e-12 3 -3.808846784428226e+01 -3.808846784428793e+01 5.66303e-12 1.58948e-11 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.147262386720718e+01 2.147262386719115e+01 1.60369e-11 1.98881e-11 2 -1.019726851974998e+02 -1.019726851974863e+02 1.35003e-11 5.62750e-11 3 -1.306576922844707e+02 -1.306576922844691e+02 1.53477e-12 5.28644e-12 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.376405814680146e+01 1.376405814680574e+01 4.28102e-12 4.31832e-12 2 4.045767033995434e+00 4.045767034002387e+00 6.95355e-12 2.01306e-11 3 -1.698609201041348e+00 -1.698609201041885e+00 5.36682e-13 3.31772e-11 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.394559424639292e+01 3.394559424638611e+01 6.80700e-12 3.53850e-11 2 -1.036957911029292e+01 -1.036957911028956e+01 3.35909e-12 1.91811e-11 3 3.116870277469254e+01 3.116870277469373e+01 1.18661e-12 8.82849e-12 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.769385612439260e+02 1.769385612439077e+02 1.82752e-11 3.51861e-11 2 1.751960191210142e+02 1.751960191210252e+02 1.09992e-11 5.75824e-11 3 2.226212861392856e+02 2.226212861392819e+02 3.66640e-12 2.37890e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.882432649389124e+02 -4.882432649388864e+02 2.60343e-11 3.39355e-11 2 6.181568660008084e+00 6.181568660027335e+00 1.92504e-11 1.06704e-10 3 -5.262537140311823e+02 -5.262537140312296e+02 4.72937e-11 2.39311e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 3.594917685474425e+01 3.594917685473830e+01 5.95435e-12 3.88809e-11 2 4.210740596100329e+01 4.210740596100738e+01 4.09273e-12 1.02247e-10 3 -3.381347645952557e+01 -3.381347645952718e+01 1.60583e-12 4.72227e-11 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.786531816399448e+02 4.786531816399065e+02 3.83125e-11 6.00267e-11 2 -3.319408530498474e+01 -3.319408530497051e+01 1.42322e-11 7.80886e-11 3 5.232061793692928e+02 5.232061793693476e+02 5.47971e-11 9.26548e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 -3.186215981373532e+01 -3.186215981373170e+01 3.62377e-12 2.44356e-11 2 4.439843343196264e+01 4.439843343196396e+01 1.32161e-12 1.38407e-10 3 4.369107460659614e+01 4.369107460659601e+01 1.27898e-13 1.07860e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 9.261177220072877e+01 9.261177220073166e+01 2.89901e-12 2.51774e-10 2 1.225793066178303e+02 1.225793066178273e+02 3.02691e-12 4.77485e-11 3 -2.479705057597867e+01 -2.479705057597861e+01 6.39488e-14 2.69367e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 8.077370273525122e+01 8.077370273523159e+01 1.96252e-11 1.70957e-11 2 -4.018914344721913e+00 -4.018914344725571e+00 3.65841e-12 7.04254e-11 3 -1.130639653444869e+02 -1.130639653444879e+02 1.02318e-12 5.79291e-10 * ----------------------------------------------------------------------------------------------------- 15 Al 1 2.764552511114680e+01 2.764552511114251e+01 4.29168e-12 7.55946e-11 2 7.267759049682275e+01 7.267759049682684e+01 4.09273e-12 1.02531e-10 3 -5.922357800109733e+01 -5.922357800110095e+01 3.62377e-12 2.05276e-11 ----------------------------------------------------------------------------------------------------- 16 Al 1 -1.465041386853994e+02 -1.465041386853942e+02 5.17275e-12 1.47708e-10 2 1.155838968981896e+02 1.155838968982057e+02 1.60441e-11 5.48965e-11 3 -9.425183318054310e+01 -9.425183318053121e+01 1.18945e-11 5.17701e-11 ----------------------------------------------------------------------------------------------------- 17 Al 1 3.350038942669746e+00 3.350038942667529e+00 2.21645e-12 3.23666e-11 2 -6.229572323947055e+01 -6.229572323945775e+01 1.27969e-11 5.06972e-11 3 3.292647063673329e+01 3.292647063673578e+01 2.48690e-12 6.16680e-11 ----------------------------------------------------------------------------------------------------- 18 Al 1 6.814532627415761e+01 6.814532627416169e+01 4.07852e-12 3.11218e-12 2 -6.657459018040225e+01 -6.657459018039972e+01 2.52953e-12 3.09655e-11 3 -6.948305400105157e+01 -6.948305400105252e+01 9.52127e-13 3.47029e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 -1.443431774309448e+01 -1.443431774309448e+01 3.55271e-15 6.90292e-12 2 2.851274223399431e+00 2.851274223407363e+00 7.93188e-12 1.71476e-11 3 7.484500464583527e+00 7.484500464585052e+00 1.52500e-12 6.23235e-12 ----------------------------------------------------------------------------------------------------- 20 Al 1 -4.211015860059103e+01 -4.211015860059818e+01 7.15517e-12 4.07852e-12 2 7.689666715309501e+00 7.689666715310439e+00 9.37916e-13 4.47056e-11 3 4.851974069945020e+01 4.851974069944109e+01 9.10916e-12 5.04912e-11 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.123473206133770e+02 -1.123473206133781e+02 1.13687e-12 4.63132e-11 2 -3.393548490294027e+02 -3.393548490293935e+02 9.20863e-12 1.32900e-10 3 -3.951915910265369e+02 -3.951915910265234e+02 1.35287e-11 2.54886e-10 * ----------------------------------------------------------------------------------------------------- 22 Al 1 -5.198224881034771e+00 -5.198224881031135e+00 3.63620e-12 1.34345e-10 2 -9.420550703822674e+01 -9.420550703823443e+01 7.68807e-12 1.26818e-10 3 7.483194263820610e+01 7.483194263821062e+01 4.51905e-12 1.72520e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 2.835382519836958e+01 2.835382519836955e+01 2.84217e-14 4.31477e-11 2 -2.890279115359687e+01 -2.890279115359586e+01 1.01608e-12 3.74385e-11 3 1.196450276055243e+00 1.196450276060351e+00 5.10836e-12 2.34950e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.967388924297833e+01 7.967388924297899e+01 6.53699e-13 3.05533e-11 2 3.697024415288914e+02 3.697024415288853e+02 6.08225e-12 1.47111e-10 3 3.666963797981555e+02 3.666963797981595e+02 3.97904e-12 5.55531e-10 * ----------------------------------------------------------------------------------------------------- 25 Al 1 -5.263131787055982e+01 -5.263131787056082e+01 1.00187e-12 2.88054e-11 2 1.987238664026184e+01 1.987238664026900e+01 7.16582e-12 6.95586e-11 3 2.274410654505844e+01 2.274410654506078e+01 2.34479e-12 2.04956e-11 ----------------------------------------------------------------------------------------------------- 26 Al 1 -1.494190162072608e+02 -1.494190162072659e+02 5.11591e-12 8.09905e-10 * 2 1.654500046577054e+02 1.654500046576798e+02 2.55511e-11 9.83675e-11 3 -3.247967499613820e+02 -3.247967499613484e+02 3.36513e-11 7.89555e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 -3.276849429180049e+01 -3.276849429180291e+01 2.42295e-12 3.39853e-11 2 -1.463283480824927e+02 -1.463283480825042e+02 1.15108e-11 8.74252e-11 3 1.488195969087810e+02 1.488195969087346e+02 4.63842e-11 2.12168e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -9.198088180556020e+01 -9.198088180556250e+01 2.30216e-12 7.19069e-12 2 9.570416614526584e+00 9.570416614527483e+00 8.98837e-13 5.71934e-11 3 6.461326283660074e+01 6.461326283658828e+01 1.24629e-11 1.10560e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 2.197953894745127e+01 2.197953894744765e+01 3.62022e-12 8.09379e-11 2 -1.584651370743079e+02 -1.584651370742934e+02 1.45235e-11 3.25429e-11 3 7.502496270056936e+01 7.502496270056110e+01 8.25651e-12 1.46130e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 8.548926806776252e+01 8.548926806775880e+01 3.72324e-12 1.11939e-10 2 2.147897130299096e+01 2.147897130298550e+01 5.46407e-12 6.46061e-11 3 1.177744040917624e+02 1.177744040917749e+02 1.25056e-11 1.16245e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 -1.986348708845860e-01 -1.986348708887929e-01 4.20688e-12 4.62973e-11 2 1.104204713523349e+01 1.104204713523373e+01 2.48690e-13 1.94920e-11 3 -8.383778481799563e+00 -8.383778481803349e+00 3.78542e-12 4.85514e-11 ----------------------------------------------------------------------------------------------------- 32 Al 1 2.438203115212971e+02 2.438203115212942e+02 2.92744e-12 7.81313e-11 2 5.331021301955158e+01 5.331021301954154e+01 1.00329e-11 2.67875e-11 3 1.710278152025563e+02 1.710278152025454e+02 1.08855e-11 4.91980e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 2.11790e-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 = 4.95094966888 | (Configuration in file "config-Am.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Am 1 -9.510704346998927e-01 -9.510704347003153e-01 4.22551e-13 1.29130e-12 2 -1.651343633836079e+00 -1.651343633835679e+00 3.99236e-13 6.12688e-12 3 -6.354088820945240e-01 -6.354088820954494e-01 9.25482e-13 1.55431e-12 ----------------------------------------------------------------------------------------------------- 2 Am 1 1.075231374926224e+00 1.075231374925563e+00 6.61027e-13 2.71583e-12 2 2.860112432138366e+00 2.860112432138779e+00 4.13003e-13 6.09957e-12 3 -1.522072538389829e+00 -1.522072538391297e+00 1.46749e-12 1.04805e-13 ----------------------------------------------------------------------------------------------------- 3 Am 1 -2.049315589135798e+00 -2.049315589136177e+00 3.79252e-13 7.26486e-12 2 -2.497654189085185e+00 -2.497654189086579e+00 1.39355e-12 3.90399e-12 3 -2.049341890937218e+00 -2.049341890938282e+00 1.06448e-12 2.88258e-12 ----------------------------------------------------------------------------------------------------- 4 Am 1 -1.993193071112288e+00 -1.993193071116876e+00 4.58766e-12 5.04929e-12 2 6.322204084174726e-01 6.322204084181787e-01 7.06102e-13 7.78999e-12 3 1.068215649612267e+00 1.068215649612244e+00 2.24265e-14 6.74061e-12 ----------------------------------------------------------------------------------------------------- 5 Am 1 2.412322256435769e+00 2.412322256435834e+00 6.43929e-14 1.73045e-10 * 2 -1.663248918487203e+00 -1.663248918487057e+00 1.46549e-13 4.36740e-12 3 -4.549475130756080e-01 -4.549475130745315e-01 1.07647e-12 4.72133e-12 ----------------------------------------------------------------------------------------------------- 6 Am 1 -4.123251856421930e-01 -4.123251856425612e-01 3.68150e-13 4.18166e-12 2 3.721257654404719e-01 3.721257654408269e-01 3.55049e-13 2.69945e-12 3 5.403571098837394e-01 5.403571098832513e-01 4.88165e-13 3.34832e-12 ----------------------------------------------------------------------------------------------------- 7 Am 1 -4.472302928379684e-02 -4.472302928381713e-02 2.02824e-14 4.71422e-13 2 -3.644359832271329e-02 -3.644359832293870e-02 2.25417e-13 1.41578e-12 3 -5.777702178329119e-01 -5.777702178333717e-01 4.59743e-13 2.05169e-12 ----------------------------------------------------------------------------------------------------- 8 Am 1 -4.050387246654473e-01 -4.050387246704626e-01 5.01532e-12 7.09804e-12 2 -2.717964362377413e+00 -2.717964362382248e+00 4.83436e-12 6.08624e-12 3 -1.915611674999342e+00 -1.915611675001146e+00 1.80433e-12 5.93148e-12 ----------------------------------------------------------------------------------------------------- 9 Am 1 -2.962943379604841e+00 -2.962943379604518e+00 3.23297e-13 2.64899e-12 2 3.977840924409715e-01 3.977840924417926e-01 8.21065e-13 2.87392e-12 3 -2.067812398035851e+00 -2.067812398036143e+00 2.91767e-13 4.74243e-12 ----------------------------------------------------------------------------------------------------- 10 Am 1 5.664902683249163e-01 5.664902683228868e-01 2.02949e-12 3.40317e-12 2 5.788840938302544e-01 5.788840938303627e-01 1.08247e-13 3.04956e-12 3 1.829459288470455e-01 1.829459288460040e-01 1.04144e-12 5.98141e-12 ----------------------------------------------------------------------------------------------------- 11 Am 1 2.391790248790626e+00 2.391790248790504e+00 1.21680e-13 9.89431e-12 2 2.437772001492056e+00 2.437772001492017e+00 3.86358e-14 2.60902e-12 3 1.776798519500159e+00 1.776798519498960e+00 1.19860e-12 6.38734e-12 ----------------------------------------------------------------------------------------------------- 12 Am 1 -3.216763504392967e-02 -3.216763504392877e-02 8.95117e-16 1.48237e-11 2 6.995298446198978e-02 6.995298446212173e-02 1.31950e-13 1.47019e-12 3 8.046211470565684e-01 8.046211470539720e-01 2.59637e-12 4.96259e-12 ----------------------------------------------------------------------------------------------------- 13 Am 1 -2.489144413663601e+00 -2.489144413663728e+00 1.27010e-13 8.90577e-12 2 -1.251753132917689e+00 -1.251753132916466e+00 1.22324e-12 3.46567e-12 3 -2.313009226266734e+00 -2.313009226266998e+00 2.64233e-13 6.23279e-12 ----------------------------------------------------------------------------------------------------- 14 Am 1 4.418508266817074e-01 4.418508266791835e-01 2.52398e-12 5.38286e-12 2 2.022402139397337e+00 2.022402139397645e+00 3.08198e-13 3.76765e-12 3 -1.332635972142789e+00 -1.332635972143296e+00 5.07816e-13 2.79887e-12 ----------------------------------------------------------------------------------------------------- 15 Am 1 3.080951601445402e+00 3.080951601447961e+00 2.55929e-12 6.38156e-12 2 -1.739203813603265e+00 -1.739203813603440e+00 1.75637e-13 6.25255e-12 3 3.796228460537204e+00 3.796228460536392e+00 8.11351e-13 1.67821e-12 ----------------------------------------------------------------------------------------------------- 16 Am 1 -1.298109588210651e+00 -1.298109588210847e+00 1.96509e-13 5.20539e-12 2 4.886064808963462e-01 4.886064808972315e-01 8.85292e-13 1.16801e-11 3 2.198753737002830e-01 2.198753736997137e-01 5.69322e-13 2.50175e-12 ----------------------------------------------------------------------------------------------------- 17 Am 1 -1.173165848537796e+00 -1.173165848534798e+00 2.99871e-12 9.29812e-12 2 -7.221660458111797e-01 -7.221660458115248e-01 3.45057e-13 2.30925e-11 3 -9.168799791001081e-01 -9.168799791005368e-01 4.28657e-13 5.51326e-12 ----------------------------------------------------------------------------------------------------- 18 Am 1 -1.877833072028618e-01 -1.877833072029596e-01 9.77274e-14 4.13344e-12 2 2.527203876297478e+00 2.527203876297941e+00 4.63185e-13 8.96749e-12 3 2.980405333091555e+00 2.980405333091783e+00 2.27818e-13 6.30118e-12 ----------------------------------------------------------------------------------------------------- 19 Am 1 3.247362298997630e-01 3.247362298988119e-01 9.51128e-13 9.20686e-12 2 3.252059729838577e-01 3.252059729801756e-01 3.68211e-12 1.87622e-10 * 3 1.239764078285132e+00 1.239764078285234e+00 1.01918e-13 1.21965e-11 ----------------------------------------------------------------------------------------------------- 20 Am 1 4.976737585353148e-01 4.976737585353676e-01 5.28466e-14 1.32802e-11 2 -1.351312054022603e+00 -1.351312054022463e+00 1.39888e-13 8.69171e-12 3 1.070311821730779e+00 1.070311821730830e+00 5.12923e-14 8.39995e-13 ----------------------------------------------------------------------------------------------------- 21 Am 1 3.009173096694116e+00 3.009173096695352e+00 1.23546e-12 3.35820e-12 2 -1.264621307880516e+00 -1.264621307878959e+00 1.55786e-12 2.49512e-12 3 1.769208028266677e+00 1.769208028267959e+00 1.28186e-12 5.87441e-12 ----------------------------------------------------------------------------------------------------- 22 Am 1 1.327854295330593e+00 1.327854295329147e+00 1.44640e-12 2.14777e-11 2 2.221470808081378e+00 2.221470808080396e+00 9.82769e-13 1.15863e-11 3 -1.901044544068325e+00 -1.901044544069740e+00 1.41553e-12 2.41940e-12 ----------------------------------------------------------------------------------------------------- 23 Am 1 5.403762441499952e-01 5.403762441523435e-01 2.34834e-12 8.16736e-12 2 -2.736573050568503e+00 -2.736573050569706e+00 1.20304e-12 3.16369e-12 3 1.824995419415275e+00 1.824995419415777e+00 5.01821e-13 2.25975e-12 ----------------------------------------------------------------------------------------------------- 24 Am 1 -9.553798783342271e-01 -9.553798783347220e-01 4.94937e-13 7.95519e-12 2 -3.056778947713083e-01 -3.056778947695541e-01 1.75421e-12 5.61334e-12 3 2.222149692514479e+00 2.222149692516265e+00 1.78568e-12 2.72218e-11 ----------------------------------------------------------------------------------------------------- 25 Am 1 -1.021338384112391e+00 -1.021338384114541e+00 2.15050e-12 6.50946e-12 2 -3.145586455765910e-01 -3.145586455769360e-01 3.45057e-13 1.24645e-11 3 -2.386947108914011e+00 -2.386947108914077e+00 6.57252e-14 1.53699e-12 ----------------------------------------------------------------------------------------------------- 26 Am 1 4.409334284955561e+00 4.409334284952657e+00 2.90346e-12 4.81215e-12 2 1.151750945505447e+00 1.151750945505151e+00 2.96208e-13 5.71809e-12 3 -4.644092472417581e+00 -4.644092472418598e+00 1.01696e-12 1.20464e-11 ----------------------------------------------------------------------------------------------------- 27 Am 1 -3.324904505263656e+00 -3.324904505263444e+00 2.12719e-13 9.06120e-12 2 -3.992514192364674e+00 -3.992514192358912e+00 5.76206e-12 1.27978e-11 3 1.644850650487353e+00 1.644850650486693e+00 6.59472e-13 1.63607e-11 ----------------------------------------------------------------------------------------------------- 28 Am 1 -2.993479703535411e+00 -2.993479703533476e+00 1.93445e-12 1.45741e-11 2 5.185886145351959e-01 5.185886145320748e-01 3.12106e-12 3.59379e-12 3 3.522851999152339e+00 3.522851999150452e+00 1.88694e-12 6.84564e-12 ----------------------------------------------------------------------------------------------------- 29 Am 1 -1.638322688430201e+00 -1.638322688430605e+00 4.03455e-13 1.32834e-11 2 3.488178576169688e+00 3.488178576168488e+00 1.20037e-12 1.42686e-11 3 -3.068892533809108e+00 -3.068892533810166e+00 1.05826e-12 2.61613e-12 ----------------------------------------------------------------------------------------------------- 30 Am 1 4.370815633481439e-01 4.370815633473025e-01 8.41383e-13 2.26949e-11 2 1.560066761451760e+00 1.560066761453537e+00 1.77725e-12 1.33604e-12 3 -2.571381575716653e+00 -2.571381575716244e+00 4.09006e-13 2.70819e-11 ----------------------------------------------------------------------------------------------------- 31 Am 1 3.442022337192307e+00 3.442022337193723e+00 1.41620e-12 4.84013e-12 2 -3.672896165643160e+00 -3.672896165643092e+00 6.79456e-14 8.11795e-12 3 2.702487820246316e+00 2.702487820246094e+00 2.22045e-13 1.15876e-11 ----------------------------------------------------------------------------------------------------- 32 Am 1 -2.448302023145432e-02 -2.448302023223227e-02 7.77951e-13 1.03430e-12 2 4.265605051728016e+00 4.265605051726709e+00 1.30651e-12 1.93419e-11 3 9.917814954734199e-01 9.917814954729361e-01 4.83724e-13 1.31936e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 3.17751e-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 = 2.9155626297 | (Configuration in file "config-Ar.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ar 1 1.154522305542310e-02 1.154522305542015e-02 2.95597e-15 1.49413e-13 2 7.223596404348231e-03 7.223596404207494e-03 1.40737e-13 8.37880e-14 3 -9.172565122447171e-03 -9.172565122447140e-03 3.12250e-17 1.06718e-13 ----------------------------------------------------------------------------------------------------- 2 Ar 1 -1.051214578034928e-01 -1.051214578034831e-01 9.70057e-15 3.75394e-13 2 1.697064822367165e+00 1.697064822367157e+00 8.43769e-15 2.06279e-13 3 -2.114385523482561e+00 -2.114385523482701e+00 1.39444e-13 4.42313e-13 ----------------------------------------------------------------------------------------------------- 3 Ar 1 -1.464862277184256e+00 -1.464862277184208e+00 4.79616e-14 4.60521e-13 2 -1.619311419220770e+00 -1.619311419220800e+00 3.01981e-14 3.76810e-13 3 2.208585993616933e+00 2.208585993616963e+00 3.01981e-14 5.12035e-13 ----------------------------------------------------------------------------------------------------- 4 Ar 1 -9.668333284753147e-02 -9.668333284760403e-02 7.25531e-14 1.77872e-13 2 5.044787130389349e-02 5.044787130383194e-02 6.15480e-14 6.20878e-13 3 2.621943055657248e-02 2.621943055659306e-02 2.05738e-14 4.84234e-13 ----------------------------------------------------------------------------------------------------- 5 Ar 1 5.751410045553712e-01 5.751410045554965e-01 1.25344e-13 6.80900e-13 2 -3.646944846717043e-01 -3.646944846720129e-01 3.08642e-13 1.02801e-12 3 -9.636922050859399e-01 -9.636922050859406e-01 6.66134e-16 3.84692e-13 ----------------------------------------------------------------------------------------------------- 6 Ar 1 3.343099035778466e-02 3.343099035777970e-02 4.95437e-15 2.75335e-14 2 1.230710996702704e-01 1.230710996702690e-01 1.33227e-15 9.67837e-14 3 -1.376622068841955e-02 -1.376622068845484e-02 3.52843e-14 6.33330e-14 ----------------------------------------------------------------------------------------------------- 7 Ar 1 5.542228140791435e-01 5.542228140791019e-01 4.16334e-14 1.51390e-12 2 -3.812088062449796e-02 -3.812088062449694e-02 1.01308e-15 1.94893e-13 3 3.918094906931153e-01 3.918094906931017e-01 1.36002e-14 2.19158e-13 ----------------------------------------------------------------------------------------------------- 8 Ar 1 2.602281064923851e+00 2.602281064923541e+00 3.09974e-13 9.98313e-13 2 -2.544403410671506e+00 -2.544403410671499e+00 6.66134e-15 8.78853e-13 3 1.547213316825456e-01 1.547213316826604e-01 1.14853e-13 1.91291e-13 ----------------------------------------------------------------------------------------------------- 9 Ar 1 -4.776752901333588e-02 -4.776752901335424e-02 1.83603e-14 1.13992e-13 2 -5.578218004576430e-02 -5.578218004572846e-02 3.58394e-14 5.72958e-13 3 -4.541933662921923e-02 -4.541933662920036e-02 1.88669e-14 2.83884e-13 ----------------------------------------------------------------------------------------------------- 10 Ar 1 -1.561217839212232e+00 -1.561217839212279e+00 4.68514e-14 7.40741e-13 2 3.427930577223128e-01 3.427930577223102e-01 2.66454e-15 1.58762e-13 3 -1.115457919308162e+00 -1.115457919308162e+00 0.00000e+00 7.17870e-13 ----------------------------------------------------------------------------------------------------- 11 Ar 1 -4.356217410998419e+00 -4.356217410998115e+00 3.04645e-13 1.36779e-13 2 1.692090159053252e+00 1.692090159053708e+00 4.55413e-13 2.27662e-12 3 -1.691979431705719e+00 -1.691979431705753e+00 3.39728e-14 8.66640e-13 ----------------------------------------------------------------------------------------------------- 12 Ar 1 1.838494192886630e-02 1.838494192884751e-02 1.87871e-14 3.05207e-13 2 4.861904417639645e-02 4.861904417633821e-02 5.82451e-14 3.89223e-13 3 -7.009848926368556e-02 -7.009848926370266e-02 1.70974e-14 8.97102e-13 ----------------------------------------------------------------------------------------------------- 13 Ar 1 3.309589914279835e-01 3.309589914278758e-01 1.07636e-13 1.09501e-12 2 -1.721148425593046e+00 -1.721148425593204e+00 1.57652e-13 1.71752e-12 3 -7.316722966176360e-01 -7.316722966177192e-01 8.31557e-14 7.17759e-13 ----------------------------------------------------------------------------------------------------- 14 Ar 1 6.516731527750979e-01 6.516731527750418e-01 5.60663e-14 1.19904e-13 2 6.901452149866352e-01 6.901452149867934e-01 1.58207e-13 1.34259e-12 3 -1.898467694760498e-01 -1.898467694760599e-01 1.01308e-14 2.37477e-13 ----------------------------------------------------------------------------------------------------- 15 Ar 1 3.591212396160435e-01 3.591212396159223e-01 1.21125e-13 2.33924e-13 2 7.607119244668177e-01 7.607119244667581e-01 5.96190e-14 2.20712e-13 3 -6.988082599448535e-01 -6.988082599448332e-01 2.03171e-14 2.29483e-13 ----------------------------------------------------------------------------------------------------- 16 Ar 1 7.921963021797409e-01 7.921963021797142e-01 2.67564e-14 8.15015e-13 2 1.220841419556729e+00 1.220841419556584e+00 1.44995e-13 3.55049e-13 3 1.579113398552124e+00 1.579113398552284e+00 1.60316e-13 2.23177e-12 ----------------------------------------------------------------------------------------------------- 17 Ar 1 -1.520620301249492e-02 -1.520620301241960e-02 7.53234e-14 1.16214e-13 2 -9.469498111334332e-03 -9.469498111303256e-03 3.10758e-14 2.29174e-13 3 -3.435871679698133e-02 -3.435871679696863e-02 1.26982e-14 1.12930e-13 ----------------------------------------------------------------------------------------------------- 18 Ar 1 1.202992123616464e-01 1.202992123616671e-01 2.07057e-14 4.87596e-13 2 -3.336218641534331e-01 -3.336218641534207e-01 1.23790e-14 1.00999e-11 * 3 1.365289927125763e-01 1.365289927125737e-01 2.55351e-15 4.42396e-13 ----------------------------------------------------------------------------------------------------- 19 Ar 1 -2.083468779871001e-02 -2.083468779865288e-02 5.71349e-14 3.51660e-13 2 -6.793234272896220e-02 -6.793234272897432e-02 1.21153e-14 5.79356e-13 3 -4.570360599516062e-03 -4.570360599502102e-03 1.39593e-14 2.71198e-13 ----------------------------------------------------------------------------------------------------- 20 Ar 1 -1.991079802592317e-01 -1.991079802592930e-01 6.12843e-14 1.50435e-14 2 -1.834674333222664e-01 -1.834674333223054e-01 3.90521e-14 4.83086e-13 3 2.295399099177642e-02 2.295399099174039e-02 3.60337e-14 2.04215e-13 ----------------------------------------------------------------------------------------------------- 21 Ar 1 -7.039488342510156e-02 -7.039488342510315e-02 1.59595e-15 1.99910e-13 2 -1.116815727463315e-01 -1.116815727463137e-01 1.78052e-14 7.64389e-14 3 5.016752961540150e-02 5.016752961539491e-02 6.58501e-15 2.81088e-13 ----------------------------------------------------------------------------------------------------- 22 Ar 1 2.949508157082662e-02 2.949508157084588e-02 1.92554e-14 1.10082e-13 2 -6.742037119306806e-01 -6.742037119306230e-01 5.76206e-14 6.05183e-13 3 6.933479982924446e-01 6.933479982924593e-01 1.46549e-14 8.43103e-13 ----------------------------------------------------------------------------------------------------- 23 Ar 1 1.784440559774323e-03 1.784440559747411e-03 2.69116e-14 1.13691e-13 2 4.839409052011708e-03 4.839409051996740e-03 1.49681e-14 3.91825e-13 3 -2.164974617238290e-02 -2.164974617240993e-02 2.70305e-14 5.19654e-13 ----------------------------------------------------------------------------------------------------- 24 Ar 1 1.213323884499617e-01 1.213323884499016e-01 6.00908e-14 3.56951e-13 2 8.383763254271288e-02 8.383763254272190e-02 9.02056e-15 2.89366e-13 3 -1.844885851199923e-02 -1.844885851194259e-02 5.66457e-14 3.71220e-13 ----------------------------------------------------------------------------------------------------- 25 Ar 1 -1.632575043264280e+00 -1.632575043264302e+00 2.17604e-14 5.79536e-13 2 -2.855423148699032e-01 -2.855423148698936e-01 9.54792e-15 6.01130e-13 3 -1.615123312059795e+00 -1.615123312059727e+00 6.75016e-14 4.52527e-13 ----------------------------------------------------------------------------------------------------- 26 Ar 1 5.212200345012795e+00 5.212200345012783e+00 1.24345e-14 8.39329e-13 2 3.422802946167544e-01 3.422802946167334e-01 2.09832e-14 1.60066e-12 3 -4.405462694717433e+00 -4.405462694717771e+00 3.38396e-13 2.88303e-12 * ----------------------------------------------------------------------------------------------------- 27 Ar 1 1.423264149113139e+00 1.423264149113045e+00 9.37028e-14 6.78346e-13 2 -3.806956034737375e-01 -3.806956034737939e-01 5.63993e-14 6.22835e-14 3 1.710669287433736e+00 1.710669287434206e+00 4.69180e-13 9.47686e-13 ----------------------------------------------------------------------------------------------------- 28 Ar 1 -4.891335764061583e+00 -4.891335764061953e+00 3.70370e-13 6.31495e-13 2 6.636155582501861e-01 6.636155582506242e-01 4.38094e-13 8.74190e-13 3 4.339701704974741e+00 4.339701704973757e+00 9.83214e-13 2.00373e-12 ----------------------------------------------------------------------------------------------------- 29 Ar 1 1.681022569891049e+00 1.681022569890966e+00 8.28226e-14 1.71330e-12 2 5.923144873571391e-01 5.923144873571143e-01 2.47580e-14 6.79456e-14 3 2.337924873528245e+00 2.337924873528235e+00 9.76996e-15 8.39329e-13 ----------------------------------------------------------------------------------------------------- 30 Ar 1 -2.144714940169176e-02 -2.144714940166351e-02 2.82448e-14 8.17003e-13 2 1.366959447792715e-02 1.366959447786098e-02 6.61710e-14 1.20583e-12 3 -2.841647748999993e-02 -2.841647749000067e-02 7.42462e-16 6.76733e-13 ----------------------------------------------------------------------------------------------------- 31 Ar 1 9.664077249637587e-01 9.664077249640493e-01 2.90545e-13 1.58917e-12 2 -9.981692884058897e-01 -9.981692884057620e-01 1.27676e-13 4.45866e-13 3 1.329599076088213e-02 1.329599076089224e-02 1.01065e-14 1.33265e-13 ----------------------------------------------------------------------------------------------------- 32 Ar 1 -1.001990078539897e+00 -1.001990078540071e+00 1.74749e-13 3.69926e-13 2 1.054679244565274e+00 1.054679244565251e+00 2.33147e-14 6.42819e-13 3 1.072891702617114e-01 1.072891702616684e-01 4.30350e-14 8.09200e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 1.94830e-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 = As | a0 = 3.27312469482 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 -7.431024084601488e+00 -7.431024084599366e+00 2.12186e-12 7.87619e-11 2 5.958939016399599e+00 5.958939016397967e+00 1.63158e-12 7.11813e-11 3 -1.688990504061866e+01 -1.688990504062008e+01 1.41043e-12 6.70859e-11 ----------------------------------------------------------------------------------------------------- 2 As 1 -1.227789168846746e+02 -1.227789168846714e+02 3.26850e-12 2.44142e-11 2 -1.074366479451610e+02 -1.074366479451721e+02 1.11129e-11 4.24762e-11 3 -1.311856448532823e+02 -1.311856448532787e+02 3.63798e-12 5.10454e-11 ----------------------------------------------------------------------------------------------------- 3 As 1 6.996219529103244e+01 6.996219529104651e+01 1.40687e-11 1.33340e-10 2 -2.638552755834185e+01 -2.638552755834564e+01 3.79430e-12 4.83311e-11 3 -2.402049129750244e+01 -2.402049129749682e+01 5.62039e-12 5.46159e-11 ----------------------------------------------------------------------------------------------------- 4 As 1 -4.218118816698845e+01 -4.218118816699081e+01 2.36611e-12 1.35429e-11 2 -3.445451594574517e+01 -3.445451594574234e+01 2.83507e-12 5.34897e-11 3 2.926303399601657e+01 2.926303399602417e+01 7.59925e-12 3.06812e-11 ----------------------------------------------------------------------------------------------------- 5 As 1 9.573085912361181e+00 9.573085912367175e+00 5.99343e-12 5.34985e-11 2 -3.570934228977585e+00 -3.570934228980606e+00 3.02158e-12 1.03446e-10 3 -4.528832128688729e+00 -4.528832128682472e+00 6.25633e-12 3.52537e-10 ----------------------------------------------------------------------------------------------------- 6 As 1 -2.038362956335115e+01 -2.038362956335336e+01 2.20624e-12 4.81322e-11 2 -4.385691634332141e+01 -4.385691634331693e+01 4.47642e-12 2.51248e-11 3 -1.146889183620974e+02 -1.146889183621083e+02 1.09424e-11 5.48965e-11 ----------------------------------------------------------------------------------------------------- 7 As 1 -2.563046983580057e+00 -2.563046983586574e+00 6.51701e-12 2.99099e-11 2 -3.904777122727069e+01 -3.904777122725864e+01 1.20508e-11 3.85683e-11 3 3.751651177990785e+01 3.751651177991305e+01 5.19407e-12 2.04885e-10 ----------------------------------------------------------------------------------------------------- 8 As 1 2.116283566484139e+02 2.116283566484114e+02 2.44427e-12 1.37931e-10 2 -8.487049043015550e+01 -8.487049043013980e+01 1.57030e-11 3.10365e-11 3 6.133267202494088e+01 6.133267202492431e+01 1.65699e-11 3.82627e-11 ----------------------------------------------------------------------------------------------------- 9 As 1 -2.759783265345411e+01 -2.759783265345138e+01 2.72848e-12 8.16485e-11 2 -2.180119744495089e+01 -2.180119744494817e+01 2.71783e-12 7.39320e-11 3 -1.136194060962786e+02 -1.136194060962740e+02 4.61853e-12 2.94449e-11 ----------------------------------------------------------------------------------------------------- 10 As 1 -9.012165440778921e+01 -9.012165440778996e+01 7.53175e-13 2.58211e-11 2 1.031502640495736e+02 1.031502640495571e+02 1.65130e-11 2.80835e-10 3 -2.162111171292528e+00 -2.162111171299310e+00 6.78213e-12 6.91558e-11 ----------------------------------------------------------------------------------------------------- 11 As 1 -5.574620374562569e+01 -5.574620374562137e+01 4.32721e-12 9.20934e-11 2 2.362437059170396e+02 2.362437059170314e+02 8.21387e-12 1.92131e-11 3 -7.561591383051022e+01 -7.561591383051038e+01 1.56319e-13 2.42153e-11 ----------------------------------------------------------------------------------------------------- 12 As 1 -1.870745308543594e+01 -1.870745308544728e+01 1.13332e-11 3.48130e-11 2 1.476224059841576e+02 1.476224059841899e+02 3.22586e-11 1.83320e-10 3 -2.445175877873259e+01 -2.445175877872919e+01 3.40350e-12 3.10045e-11 ----------------------------------------------------------------------------------------------------- 13 As 1 1.801993017114139e+02 1.801993017114170e+02 3.12639e-12 1.53562e-10 2 -3.217467010547520e+01 -3.217467010548294e+01 7.73781e-12 1.45988e-10 3 -1.030285867585131e+01 -1.030285867586588e+01 1.45697e-11 7.55875e-11 ----------------------------------------------------------------------------------------------------- 14 As 1 2.980540902808231e+01 2.980540902807629e+01 6.02185e-12 4.16023e-11 2 3.284922134483919e+01 3.284922134481670e+01 2.24816e-11 5.01998e-11 3 -5.635542019613834e+01 -5.635542019613778e+01 5.61329e-13 4.44871e-11 ----------------------------------------------------------------------------------------------------- 15 As 1 2.029368459043076e+00 2.029368459046453e+00 3.37685e-12 7.62790e-11 2 6.063633766458299e+01 6.063633766456652e+01 1.64704e-11 1.12841e-10 3 9.966509158428211e+01 9.966509158428863e+01 6.52278e-12 5.21396e-11 ----------------------------------------------------------------------------------------------------- 16 As 1 -5.891139859908633e+01 -5.891139859909018e+01 3.85825e-12 1.30811e-11 2 3.447844038262431e+01 3.447844038264076e+01 1.64562e-11 7.40314e-11 3 -2.057302111861997e+01 -2.057302111861217e+01 7.79821e-12 4.04228e-11 ----------------------------------------------------------------------------------------------------- 17 As 1 -3.158847456260917e+01 -3.158847456259653e+01 1.26406e-11 7.80815e-11 2 -1.514343590166219e+01 -1.514343590165093e+01 1.12657e-11 4.05311e-11 3 4.412399816421093e+01 4.412399816420862e+01 2.30926e-12 1.02382e-10 ----------------------------------------------------------------------------------------------------- 18 As 1 -5.713433408242289e+01 -5.713433408242434e+01 1.44951e-12 1.25873e-10 2 -1.075728850025544e+02 -1.075728850025688e+02 1.43814e-11 7.41522e-11 3 1.578300521613072e+02 1.578300521613245e+02 1.73372e-11 1.25453e-10 ----------------------------------------------------------------------------------------------------- 19 As 1 -3.206148190368711e+00 -3.206148190367557e+00 1.15419e-12 3.57350e-11 2 9.777998781795088e+00 9.777998781787590e+00 7.49800e-12 2.55884e-11 3 -8.192292787346885e+00 -8.192292787366487e+00 1.96021e-11 5.96163e-11 ----------------------------------------------------------------------------------------------------- 20 As 1 1.041947378856287e+01 1.041947378857022e+01 7.34879e-12 2.64961e-11 2 1.934936426060869e+01 1.934936426060560e+01 3.08376e-12 2.11184e-10 3 1.663158246681193e+00 1.663158246627229e+00 5.39642e-11 8.66394e-11 ----------------------------------------------------------------------------------------------------- 21 As 1 -8.766772857089565e+00 -8.766772857091887e+00 2.32170e-12 6.62155e-11 2 1.301740538344189e+01 1.301740538344313e+01 1.24523e-12 1.16518e-10 3 -3.702019797183048e+00 -3.702019797195505e+00 1.24571e-11 1.41713e-10 ----------------------------------------------------------------------------------------------------- 22 As 1 -1.130852596082397e+01 -1.130852596081932e+01 4.65761e-12 7.37721e-12 2 2.214388086636190e+01 2.214388086635821e+01 3.69482e-12 1.53250e-08 * 3 -3.177527902632796e+01 -3.177527902633805e+01 1.00933e-11 4.92793e-10 * ----------------------------------------------------------------------------------------------------- 23 As 1 -3.321819549088022e+00 -3.321819549094143e+00 6.12088e-12 7.38392e-11 2 -2.151196197853527e+01 -2.151196197852832e+01 6.95621e-12 2.86029e-11 3 3.511845088681019e+01 3.511845088683255e+01 2.23537e-11 1.10539e-10 ----------------------------------------------------------------------------------------------------- 24 As 1 5.842773530517400e+01 5.842773530517618e+01 2.18137e-12 3.89733e-11 2 -2.967408514110660e+01 -2.967408514112082e+01 1.42180e-11 1.62174e-10 3 3.480277843550090e+01 3.480277843549151e+01 9.38627e-12 2.77325e-11 ----------------------------------------------------------------------------------------------------- 25 As 1 -3.985076567765665e+01 -3.985076567767043e+01 1.37845e-11 1.23826e-10 2 -1.070414270559402e+02 -1.070414270559774e+02 3.71330e-11 1.85395e-10 3 1.041130221943012e+02 1.041130221942921e+02 9.10916e-12 4.96954e-11 ----------------------------------------------------------------------------------------------------- 26 As 1 4.816972315023988e+01 4.816972315023239e+01 7.48912e-12 1.84279e-10 2 4.207769982716165e+01 4.207769982716827e+01 6.62226e-12 8.34603e-11 3 -3.383650075659509e+01 -3.383650075660149e+01 6.40199e-12 1.75291e-11 ----------------------------------------------------------------------------------------------------- 27 As 1 -2.313645844467072e+02 -2.313645844467246e+02 1.74509e-11 1.08741e-10 2 -2.184753929027602e+02 -2.184753929027262e+02 3.39355e-11 3.72495e-10 3 1.069330912059785e+01 1.069330912057617e+01 2.16769e-11 4.16449e-11 ----------------------------------------------------------------------------------------------------- 28 As 1 -4.003037110130740e+01 -4.003037110131884e+01 1.14468e-11 5.97211e-11 2 2.181312088195557e+01 2.181312088195180e+01 3.76588e-12 8.86260e-11 3 1.191574839502521e+01 1.191574839501153e+01 1.36762e-11 2.95174e-10 ----------------------------------------------------------------------------------------------------- 29 As 1 -7.009394183194838e+01 -7.009394183194831e+01 7.10543e-14 1.03626e-09 * 2 -1.467289928498950e+02 -1.467289928499356e+02 4.06146e-11 6.36931e-11 3 -1.029669719011817e+01 -1.029669719010935e+01 8.81606e-12 1.15646e-10 ----------------------------------------------------------------------------------------------------- 30 As 1 1.271403827338635e+02 1.271403827338512e+02 1.23208e-11 1.42037e-10 2 1.283041460589484e+02 1.283041460589607e+02 1.22498e-11 1.76499e-11 3 -2.502776176203981e+01 -2.502776176205535e+01 1.55467e-11 4.04501e-10 * ----------------------------------------------------------------------------------------------------- 31 As 1 1.644296880837186e+01 1.644296880839312e+01 2.12594e-11 1.49928e-10 2 -3.198943207717383e+01 -3.198943207716595e+01 7.88347e-12 1.12014e-10 3 1.769374909193439e+01 1.769374909195813e+01 2.37463e-11 1.05243e-09 * ----------------------------------------------------------------------------------------------------- 32 As 1 1.792900855980503e+02 1.792900855980418e+02 8.55493e-12 2.95017e-11 2 1.943133537195369e+02 1.943133537194717e+02 6.51994e-11 1.09253e-10 3 6.149325678770776e+01 6.149325678771634e+01 8.58336e-12 1.69827e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 3.24468e-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 = 4.12579154968 | (Configuration in file "config-At.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 At 1 2.011905066156445e+00 2.011905066155426e+00 1.01874e-12 3.62732e-12 2 2.746076968024778e+00 2.746076968025031e+00 2.52687e-13 1.28284e-11 3 2.016082513466450e+00 2.016082513464860e+00 1.58984e-12 1.14091e-11 ----------------------------------------------------------------------------------------------------- 2 At 1 1.258400772682690e+01 1.258400772682693e+01 3.55271e-14 2.49312e-11 2 -3.278158715348852e+01 -3.278158715348808e+01 4.47642e-13 8.24940e-12 3 -2.727807415877740e+01 -2.727807415877403e+01 3.36797e-12 2.16502e-11 ----------------------------------------------------------------------------------------------------- 3 At 1 -1.560468341515355e+01 -1.560468341515098e+01 2.57039e-12 7.43583e-12 2 -4.607937485851134e+00 -4.607937485845484e+00 5.65059e-12 5.90905e-12 3 1.681859280286676e+01 1.681859280286168e+01 5.08038e-12 7.86926e-12 ----------------------------------------------------------------------------------------------------- 4 At 1 -7.736477080460694e+00 -7.736477080458235e+00 2.45848e-12 1.26894e-11 2 -2.480164271189563e+01 -2.480164271189510e+01 5.29354e-13 1.82254e-11 3 1.892536012545183e+01 1.892536012545306e+01 1.22569e-12 1.78240e-11 ----------------------------------------------------------------------------------------------------- 5 At 1 1.192593237410785e+01 1.192593237411005e+01 2.19735e-12 1.76659e-11 2 -7.179869333737306e+00 -7.179869333738785e+00 1.47882e-12 1.39400e-11 3 -2.707910760778682e+01 -2.707910760778779e+01 9.73444e-13 3.54241e-11 ----------------------------------------------------------------------------------------------------- 6 At 1 1.808306497274873e+00 1.808306497274585e+00 2.87992e-13 1.33105e-11 2 1.020191047847410e+01 1.020191047847305e+01 1.05338e-12 6.35225e-12 3 -4.982310655954755e+00 -4.982310655951815e+00 2.94076e-12 3.27001e-11 ----------------------------------------------------------------------------------------------------- 7 At 1 6.538003257195673e-01 6.538003257212873e-01 1.72007e-12 6.55442e-12 2 -7.680516273854494e+00 -7.680516273857053e+00 2.55973e-12 2.32667e-11 3 9.439308460380893e+00 9.439308460382161e+00 1.26832e-12 1.82965e-12 ----------------------------------------------------------------------------------------------------- 8 At 1 -7.919517055306127e+00 -7.919517055305295e+00 8.31335e-13 3.93285e-12 2 9.198570272983554e+00 9.198570272980380e+00 3.17435e-12 1.47349e-11 3 -4.711567421309529e+00 -4.711567421307986e+00 1.54277e-12 1.80664e-11 ----------------------------------------------------------------------------------------------------- 9 At 1 -1.323143930598783e+01 -1.323143930598736e+01 4.76064e-13 2.64322e-11 2 2.178700311786037e+01 2.178700311785855e+01 1.81899e-12 3.59641e-11 3 -2.169908754697434e+01 -2.169908754697641e+01 2.07834e-12 1.50386e-11 ----------------------------------------------------------------------------------------------------- 10 At 1 7.804080096574538e+00 7.804080096574154e+00 3.84581e-13 9.65450e-12 2 4.257478394461683e+01 4.257478394461657e+01 2.55795e-13 1.06077e-10 * 3 -4.808849853699115e+01 -4.808849853699268e+01 1.53477e-12 5.17062e-11 ----------------------------------------------------------------------------------------------------- 11 At 1 3.436462686125596e+01 3.436462686125446e+01 1.49925e-12 1.97318e-11 2 -3.944797226970736e+01 -3.944797226971539e+01 8.02913e-12 7.35412e-12 3 6.315051257116622e+01 6.315051257116153e+01 4.68958e-12 2.02789e-11 ----------------------------------------------------------------------------------------------------- 12 At 1 -3.542084675744617e+01 -3.542084675744676e+01 5.89750e-13 1.24629e-11 2 5.080299794843039e+01 5.080299794842764e+01 2.74980e-12 8.41993e-12 3 -5.524562303070876e+00 -5.524562303069255e+00 1.62093e-12 1.77556e-11 ----------------------------------------------------------------------------------------------------- 13 At 1 -6.248257863410350e+01 -6.248257863410497e+01 1.47082e-12 4.36344e-11 2 -3.932838981631163e+01 -3.932838981631545e+01 3.81561e-12 3.91509e-11 3 -2.738466091086388e+01 -2.738466091086229e+01 1.58451e-12 1.17417e-11 ----------------------------------------------------------------------------------------------------- 14 At 1 3.845425726873911e+01 3.845425726873898e+01 1.35003e-13 2.76401e-12 2 4.642265150484643e+01 4.642265150485434e+01 7.90124e-12 1.30100e-11 3 -2.224625756362825e+01 -2.224625756363022e+01 1.97531e-12 5.21467e-11 ----------------------------------------------------------------------------------------------------- 15 At 1 3.520818053637718e+01 3.520818053637884e+01 1.65556e-12 1.87086e-11 2 -2.996997182195467e+01 -2.996997182195326e+01 1.41043e-12 3.32037e-11 3 3.071730214087068e+01 3.071730214087368e+01 2.99849e-12 3.78293e-11 ----------------------------------------------------------------------------------------------------- 16 At 1 -2.114612695327665e+01 -2.114612695327333e+01 3.31823e-12 2.60805e-11 2 9.102540647206785e+00 9.102540647207235e+00 4.49418e-13 1.07843e-11 3 -1.730671432500439e+01 -1.730671432500437e+01 2.13163e-14 1.69642e-11 ----------------------------------------------------------------------------------------------------- 17 At 1 -1.824820305840292e+01 -1.824820305840612e+01 3.19744e-12 5.24452e-11 2 -3.154512002196346e+00 -3.154512002200915e+00 4.56923e-12 1.73288e-11 3 -1.804516082579514e+01 -1.804516082579203e+01 3.10862e-12 1.63141e-11 ----------------------------------------------------------------------------------------------------- 18 At 1 -4.249961608940219e+01 -4.249961608940847e+01 6.28120e-12 2.04281e-11 2 3.386233579150144e+01 3.386233579150046e+01 9.73444e-13 2.22045e-11 3 -2.340529954717458e+01 -2.340529954717640e+01 1.82254e-12 8.87468e-11 ----------------------------------------------------------------------------------------------------- 19 At 1 2.728552149716734e+01 2.728552149716587e+01 1.47438e-12 1.43672e-11 2 -2.692410908773584e+01 -2.692410908773649e+01 6.46594e-13 3.20917e-11 3 2.539863308249689e+01 2.539863308249359e+01 3.30402e-12 8.46150e-11 ----------------------------------------------------------------------------------------------------- 20 At 1 -1.798527883394724e+01 -1.798527883394945e+01 2.21334e-12 1.76250e-11 2 1.942841245251108e+01 1.942841245251861e+01 7.53175e-12 1.26867e-11 3 6.112075340156753e-01 6.112075340167497e-01 1.07436e-12 5.44131e-12 ----------------------------------------------------------------------------------------------------- 21 At 1 5.784470767885181e+00 5.784470767885220e+00 3.90799e-14 9.60476e-12 2 -4.354424326358902e+01 -4.354424326360183e+01 1.28040e-11 4.63842e-11 3 -2.374298836255743e+01 -2.374298836258372e+01 2.62865e-11 6.74838e-11 ----------------------------------------------------------------------------------------------------- 22 At 1 2.351569096818822e+01 2.351569096818801e+01 2.02505e-13 2.06697e-11 2 7.157931947391886e+00 7.157931947395534e+00 3.64775e-12 1.19398e-11 3 6.296741177636334e+00 6.296741177639338e+00 3.00382e-12 2.39044e-11 ----------------------------------------------------------------------------------------------------- 23 At 1 1.771803670051259e+01 1.771803670051517e+01 2.58282e-12 7.40030e-12 2 -1.626654522637742e+00 -1.626654522641605e+00 3.86335e-12 2.52820e-12 3 1.582576905799290e+01 1.582576905799030e+01 2.60059e-12 5.08074e-11 ----------------------------------------------------------------------------------------------------- 24 At 1 1.253857862105835e+01 1.253857862104744e+01 1.09122e-11 5.00009e-11 2 -1.818467565723658e+01 -1.818467565723322e+01 3.35376e-12 1.22533e-11 3 3.524163838523681e+01 3.524163838523409e+01 2.72138e-12 3.25073e-11 ----------------------------------------------------------------------------------------------------- 25 At 1 -6.239402217139925e-01 -6.239402217153552e-01 1.36269e-12 5.93926e-10 * 2 -2.293988454323318e+01 -2.293988454323864e+01 5.46052e-12 1.12337e-11 3 2.758905395328711e+01 2.758905395328418e+01 2.93099e-12 2.02434e-11 ----------------------------------------------------------------------------------------------------- 26 At 1 -9.973782229755445e+00 -9.973782229757417e+00 1.97176e-12 3.66535e-10 * 2 3.997598773266236e+00 3.997598773274067e+00 7.83018e-12 1.15254e-11 3 -2.891012042313768e+00 -2.891012042318932e+00 5.16343e-12 2.02718e-11 ----------------------------------------------------------------------------------------------------- 27 At 1 -2.031347929713002e+01 -2.031347929712311e+01 6.90292e-12 2.61576e-10 * 2 1.015761623004677e+01 1.015761623004382e+01 2.95408e-12 1.85025e-11 3 8.510187664822061e+00 8.510187664819071e+00 2.98961e-12 4.38085e-11 ----------------------------------------------------------------------------------------------------- 28 At 1 -2.174018130226572e+00 -2.174018130236214e+00 9.64295e-12 7.14273e-11 2 3.345232583943768e+00 3.345232583944934e+00 1.16662e-12 1.46203e-11 3 5.013017744973588e+00 5.013017744971028e+00 2.56062e-12 2.08011e-11 ----------------------------------------------------------------------------------------------------- 29 At 1 9.667553154816215e+00 9.667553154811779e+00 4.43556e-12 2.75655e-11 2 1.115525514152149e+01 1.115525514151927e+01 2.22578e-12 5.39675e-11 3 -2.975734970280330e+01 -2.975734970280622e+01 2.92388e-12 1.55502e-11 ----------------------------------------------------------------------------------------------------- 30 At 1 2.044026842549307e+01 2.044026842549282e+01 2.45137e-13 1.03455e-11 2 8.361873438659465e+00 8.361873438660258e+00 7.92255e-13 2.26219e-11 3 2.759974035452545e+01 2.759974035452214e+01 3.31468e-12 9.04699e-11 ----------------------------------------------------------------------------------------------------- 31 At 1 1.757978461361682e+01 1.757978461361400e+01 2.82441e-12 4.40892e-12 2 -5.478384689069302e+00 -5.478384689069472e+00 1.69642e-13 9.21752e-12 3 1.228649074673554e+00 1.228649074672357e+00 1.19726e-12 1.90603e-12 ----------------------------------------------------------------------------------------------------- 32 At 1 -3.985014439457323e+00 -3.985014439445571e+00 1.17515e-11 1.36291e-11 2 1.734755939121339e+01 1.734755939121113e+01 2.26308e-12 2.26805e-11 3 9.760854867142426e+00 9.760854867147286e+00 4.86011e-12 1.58842e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 4.43554e-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 = Au | a0 = 3.74070549011 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 -1.343571031741329e+01 -1.343571031741673e+01 3.44258e-12 8.48921e-12 2 -1.276868804836340e+01 -1.276868804836257e+01 8.26006e-13 4.16556e-11 3 -3.940437667108927e+00 -3.940437667100022e+00 8.90488e-12 2.41456e-11 ----------------------------------------------------------------------------------------------------- 2 Au 1 1.952176045526753e+02 1.952176045526737e+02 1.64846e-12 1.49043e-10 2 -9.669301224932305e+01 -9.669301224932272e+01 3.26850e-13 6.67910e-12 3 -1.092264137106881e+02 -1.092264137106893e+02 1.20792e-12 9.46443e-11 ----------------------------------------------------------------------------------------------------- 3 Au 1 -1.888091960904814e+01 -1.888091960904777e+01 3.76588e-13 2.81446e-11 2 -6.986717911464083e-01 -6.986717911520909e-01 5.68257e-12 1.95717e-11 3 3.705378233576515e+01 3.705378233576636e+01 1.21503e-12 1.91633e-11 ----------------------------------------------------------------------------------------------------- 4 Au 1 -2.039941317776046e+02 -2.039941317775962e+02 8.44125e-12 7.09974e-11 2 -9.028274501663586e+01 -9.028274501663847e+01 2.61480e-12 9.11314e-10 * 3 9.680597647879929e+01 9.680597647881042e+01 1.11271e-11 5.01359e-11 ----------------------------------------------------------------------------------------------------- 5 Au 1 8.777178734420874e+00 8.777178734421511e+00 6.37712e-13 3.78009e-12 2 -8.329612880476011e+00 -8.329612880477567e+00 1.55609e-12 1.39071e-11 3 -2.337458363967831e+01 -2.337458363967721e+01 1.09779e-12 2.79741e-11 ----------------------------------------------------------------------------------------------------- 6 Au 1 6.498359942396647e+01 6.498359942393800e+01 2.84643e-11 2.81233e-11 2 -5.133304733854729e+01 -5.133304733855395e+01 6.66489e-12 3.00773e-10 * 3 -1.277540488090588e+01 -1.277540488091102e+01 5.13900e-12 3.68043e-11 ----------------------------------------------------------------------------------------------------- 7 Au 1 1.878711868083061e+00 1.878711868085736e+00 2.67519e-12 1.25848e-11 2 2.471319786418337e+00 2.471319786417112e+00 1.22524e-12 1.38782e-11 3 9.812057586695751e+00 9.812057586696255e+00 5.04485e-13 4.22418e-12 ----------------------------------------------------------------------------------------------------- 8 Au 1 -1.860060378155112e+01 -1.860060378155084e+01 2.77112e-13 3.64189e-11 2 -6.130750401557951e+01 -6.130750401558572e+01 6.21014e-12 2.27089e-11 3 -4.789094534555529e+01 -4.789094534555039e+01 4.90274e-12 3.21876e-12 ----------------------------------------------------------------------------------------------------- 9 Au 1 -7.950999168479350e+01 -7.950999168479211e+01 1.39266e-12 6.79279e-11 2 1.034160047792641e+02 1.034160047792524e+02 1.17382e-11 1.42961e-11 3 -4.323192143638040e+01 -4.323192143638059e+01 1.91847e-13 3.13918e-11 ----------------------------------------------------------------------------------------------------- 10 Au 1 1.757825229139326e+01 1.757825229140056e+01 7.30438e-12 5.56994e-11 2 -3.737614896702156e+00 -3.737614896699960e+00 2.19602e-12 1.83107e-11 3 -5.368510223577027e+00 -5.368510223577409e+00 3.81917e-13 2.85709e-11 ----------------------------------------------------------------------------------------------------- 11 Au 1 9.828870577005235e+01 9.828870577005902e+01 6.67910e-12 4.33715e-11 2 1.064959165003647e+02 1.064959165003623e+02 2.34479e-12 4.50058e-11 3 -6.551434855199298e+00 -6.551434855194078e+00 5.21982e-12 2.75016e-11 ----------------------------------------------------------------------------------------------------- 12 Au 1 -1.223513334514639e+01 -1.223513334515057e+01 4.17977e-12 3.68594e-12 2 -4.368541496023514e-01 -4.368541496144932e-01 1.21418e-11 1.33136e-11 3 1.698611752196809e+01 1.698611752196949e+01 1.40332e-12 2.41691e-11 ----------------------------------------------------------------------------------------------------- 13 Au 1 -5.705469921733017e+01 -5.705469921735404e+01 2.38742e-11 4.58868e-11 2 7.531177830658272e+01 7.531177830658797e+01 5.24381e-12 5.98561e-11 3 3.944512079016024e+00 3.944512079015824e+00 1.99840e-13 1.00835e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 1.477941009958569e+01 1.477941009959598e+01 1.02887e-11 1.38591e-11 2 6.608396901645262e+00 6.608396901653743e+00 8.48033e-12 1.82689e-11 3 -2.503815849160517e+01 -2.503815849160752e+01 2.34479e-12 4.90026e-11 ----------------------------------------------------------------------------------------------------- 15 Au 1 2.713305852404605e+01 2.713305852404003e+01 6.01119e-12 3.23759e-11 2 -1.165115070361724e+01 -1.165115070360235e+01 1.48841e-11 2.38440e-11 3 9.036671082899096e+00 9.036671082897657e+00 1.43885e-12 7.60334e-11 ----------------------------------------------------------------------------------------------------- 16 Au 1 -7.940724610005681e+01 -7.940724610004493e+01 1.18803e-11 2.32774e-11 2 4.450765793488161e+00 4.450765793482352e+00 5.80869e-12 5.50386e-11 3 -2.883317323852719e+01 -2.883317323852807e+01 8.73968e-13 4.23377e-11 ----------------------------------------------------------------------------------------------------- 17 Au 1 -2.846492577412327e+01 -2.846492577411065e+01 1.26192e-11 5.41789e-12 2 -2.281007455317217e+01 -2.281007455317413e+01 1.96465e-12 9.45093e-11 3 -2.702445237148566e+01 -2.702445237149278e+01 7.11609e-12 3.01959e-10 * ----------------------------------------------------------------------------------------------------- 18 Au 1 1.019295750902225e+02 1.019295750902164e+02 6.12488e-12 1.57314e-11 2 -4.929990009182757e+01 -4.929990009183659e+01 9.01679e-12 2.72209e-11 3 -6.491715522414871e+00 -6.491715522416261e+00 1.39089e-12 3.66729e-11 ----------------------------------------------------------------------------------------------------- 19 Au 1 7.160717040319034e+01 7.160717040319660e+01 6.26699e-12 1.67972e-11 2 -6.611901658449619e+01 -6.611901658449285e+01 3.33955e-12 1.26477e-11 3 2.587536337853438e+01 2.587536337853376e+01 6.28830e-13 2.42935e-11 ----------------------------------------------------------------------------------------------------- 20 Au 1 -8.440555803906508e+01 -8.440555803906112e+01 3.96483e-12 8.45404e-11 2 4.283337454048300e+01 4.283337454046463e+01 1.83746e-11 4.95177e-11 3 5.246202611368577e+01 5.246202611371054e+01 2.47624e-11 8.77293e-10 * ----------------------------------------------------------------------------------------------------- 21 Au 1 -1.003543199943422e+02 -1.003543199943391e+02 3.09797e-12 5.84492e-11 2 -7.212739603514396e+01 -7.212739603513624e+01 7.71649e-12 5.46976e-11 3 -1.478280777835828e+02 -1.478280777835946e+02 1.18519e-11 3.77156e-11 ----------------------------------------------------------------------------------------------------- 22 Au 1 5.348453648326512e+01 5.348453648327901e+01 1.38840e-11 5.04130e-11 2 -1.282045399729001e+01 -1.282045399731051e+01 2.04974e-11 1.19815e-11 3 -1.893326529477768e+02 -1.893326529477631e+02 1.36993e-11 5.55929e-11 ----------------------------------------------------------------------------------------------------- 23 Au 1 1.227344417137323e+02 1.227344417137325e+02 2.55795e-13 1.16941e-10 2 -1.507584416067306e+02 -1.507584416067305e+02 5.68434e-14 3.17470e-11 3 1.645849658055988e+02 1.645849658056054e+02 6.62226e-12 1.91420e-10 * ----------------------------------------------------------------------------------------------------- 24 Au 1 -8.588067076092005e+01 -8.588067076091914e+01 9.09495e-13 8.35882e-11 2 1.045398093680165e+02 1.045398093680156e+02 9.09495e-13 4.74643e-12 3 8.038236515204510e+01 8.038236515203964e+01 5.45697e-12 2.61053e-11 ----------------------------------------------------------------------------------------------------- 25 Au 1 -7.392630029175311e+01 -7.392630029173598e+01 1.71241e-11 4.66542e-11 2 4.348456448491870e+01 4.348456448491391e+01 4.78906e-12 1.11797e-10 3 -2.624726625635300e+01 -2.624726625634468e+01 8.31690e-12 6.08829e-11 ----------------------------------------------------------------------------------------------------- 26 Au 1 4.859943565482758e+01 4.859943565483707e+01 9.48575e-12 6.37996e-11 2 2.860949169141756e+01 2.860949169142144e+01 3.87956e-12 1.47367e-11 3 -4.802493208890155e+01 -4.802493208890280e+01 1.25056e-12 4.44089e-12 ----------------------------------------------------------------------------------------------------- 27 Au 1 4.697820046685015e+01 4.697820046684883e+01 1.32161e-12 1.40687e-11 2 -3.595074562527889e+01 -3.595074562527896e+01 6.39488e-14 6.80132e-11 3 2.574000606506963e+01 2.574000606506891e+01 7.21201e-13 8.77520e-12 ----------------------------------------------------------------------------------------------------- 28 Au 1 -6.826806297468120e+01 -6.826806297468254e+01 1.33582e-12 8.12861e-11 2 4.310382311537509e+01 4.310382311534818e+01 2.69083e-11 2.09873e-10 * 3 5.171633918147054e+01 5.171633918146697e+01 3.56692e-12 4.77272e-11 ----------------------------------------------------------------------------------------------------- 29 Au 1 1.261148357402665e+00 1.261148357407888e+00 5.22360e-12 5.00415e-11 2 6.029167609677532e+01 6.029167609677690e+01 1.57740e-12 1.55964e-11 3 3.419889426057333e+01 3.419889426057640e+01 3.06244e-12 3.14273e-11 ----------------------------------------------------------------------------------------------------- 30 Au 1 4.092228789708616e+01 4.092228789708590e+01 2.55795e-13 2.81304e-11 2 1.347507365817189e+00 1.347507365818751e+00 1.56164e-12 4.18843e-12 3 4.768268686382609e+01 4.768268686381881e+01 7.28306e-12 1.00684e-11 ----------------------------------------------------------------------------------------------------- 31 Au 1 7.315811256754206e+00 7.315811256763079e+00 8.87379e-12 2.23945e-11 2 1.264974848404055e+02 1.264974848404105e+02 4.98801e-12 3.22444e-11 3 9.946431619487713e+01 9.946431619487642e+01 7.10543e-13 7.27169e-11 ----------------------------------------------------------------------------------------------------- 32 Au 1 9.491450802748480e-01 9.491450802727973e-01 2.05069e-12 8.73068e-12 2 -2.336983987039466e+00 -2.336983987034393e+00 5.07283e-12 1.44560e-11 3 -4.565999641084005e+00 -4.565999641085398e+00 1.39266e-12 8.12239e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 2.77938e-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 = B | a0 = 2.33794879913 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 8.603698037220607e+00 8.603698037244659e+00 2.40519e-11 5.94955e-11 2 9.924050923572398e+00 9.924050923610428e+00 3.80300e-11 2.64091e-11 3 8.116038569681686e+00 8.116038569684111e+00 2.42473e-12 1.70777e-10 ----------------------------------------------------------------------------------------------------- 2 B 1 1.292992408886390e+02 1.292992408886207e+02 1.83320e-11 1.59531e-10 2 -4.207190251499280e+02 -4.207190251499061e+02 2.18847e-11 2.17142e-10 3 1.072934109231239e+01 1.072934109232045e+01 8.05578e-12 1.19183e-10 ----------------------------------------------------------------------------------------------------- 3 B 1 -9.449510286859096e+01 -9.449510286860050e+01 9.53548e-12 7.21627e-11 2 -1.921571618476382e+02 -1.921571618476533e+02 1.50635e-11 1.17015e-09 3 -4.864636299703145e+01 -4.864636299704985e+01 1.83960e-11 2.82640e-10 ----------------------------------------------------------------------------------------------------- 4 B 1 -2.897296690003454e+01 -2.897296690003949e+01 4.95604e-12 1.84102e-10 2 -6.706917776006070e+01 -6.706917776005881e+01 1.89004e-12 2.82512e-10 3 -8.905746920002727e+01 -8.905746919999257e+01 3.47029e-11 3.73035e-10 ----------------------------------------------------------------------------------------------------- 5 B 1 9.664254411844313e+01 9.664254411840449e+01 3.86393e-11 5.29667e-10 2 -7.134911197981369e+01 -7.134911197979672e+01 1.69678e-11 2.50310e-10 3 -1.154014301181628e+02 -1.154014301181634e+02 6.25278e-13 2.74895e-10 ----------------------------------------------------------------------------------------------------- 6 B 1 3.057159436937772e+02 3.057159436938326e+02 5.53655e-11 9.82823e-11 2 -1.775248037171630e+02 -1.775248037170964e+02 6.66205e-11 1.89829e-10 3 -3.826929168909661e+02 -3.826929168909798e+02 1.36993e-11 2.97291e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 1.771954520872898e+01 1.771954520874274e+01 1.37561e-11 2.55703e-10 2 -1.107799162053534e+02 -1.107799162054603e+02 1.06823e-10 2.02235e-10 3 -4.969512343969569e+01 -4.969512343967333e+01 2.23608e-11 1.82666e-10 ----------------------------------------------------------------------------------------------------- 8 B 1 -1.638102616493001e+03 -1.638102616492995e+03 5.91172e-12 4.17458e-10 2 3.169383791143547e+02 3.169383791144331e+02 7.83302e-11 4.76348e-10 3 -1.338702180609149e+03 -1.338702180609284e+03 1.35287e-10 1.07934e-09 ----------------------------------------------------------------------------------------------------- 9 B 1 -6.927744872314677e+02 -6.927744872314425e+02 2.51248e-11 2.59888e-10 2 1.702431675470707e+02 1.702431675471189e+02 4.81748e-11 1.62109e-09 3 -5.674821598196417e+02 -5.674821598197514e+02 1.09708e-10 2.14868e-10 ----------------------------------------------------------------------------------------------------- 10 B 1 2.746811979857026e+02 2.746811979856926e+02 1.00613e-11 1.79796e-09 2 6.205873253967692e+02 6.205873253967161e+02 5.30918e-11 3.62206e-10 3 -5.371870421032503e+02 -5.371870421030933e+02 1.57002e-10 7.19297e-10 ----------------------------------------------------------------------------------------------------- 11 B 1 1.348270922772025e+03 1.348270922772127e+03 1.02091e-10 1.49385e-10 2 -2.595791743350389e+03 -2.595791743350343e+03 4.54747e-11 6.38784e-09 * 3 5.082571938101133e+02 5.082571938101995e+02 8.61178e-11 1.11578e-09 ----------------------------------------------------------------------------------------------------- 12 B 1 -1.366234732297969e+03 -1.366234732297878e+03 9.11768e-11 6.27551e-10 2 2.285916637513722e+03 2.285916637514171e+03 4.49290e-10 2.50611e-09 * 3 4.627498435110635e+02 4.627498435111706e+02 1.07093e-10 2.67892e-09 * ----------------------------------------------------------------------------------------------------- 13 B 1 2.406808801014519e+02 2.406808801014112e+02 4.06715e-11 1.22185e-10 2 2.811472213213473e+01 2.811472213226281e+01 1.28075e-10 4.17256e-10 3 -5.672032565453657e+01 -5.672032565449339e+01 4.31868e-11 9.06297e-11 ----------------------------------------------------------------------------------------------------- 14 B 1 -4.995570145159532e+00 -4.995570145136120e+00 2.34124e-11 5.08418e-10 2 3.723001894639552e+01 3.723001894635260e+01 4.29239e-11 2.55994e-10 3 -3.716648203849168e+01 -3.716648203848743e+01 4.24905e-12 6.51283e-11 ----------------------------------------------------------------------------------------------------- 15 B 1 1.224281099654248e+02 1.224281099654519e+02 2.70859e-11 5.90134e-10 2 8.950289055852961e+01 8.950289055855117e+01 2.15579e-11 3.68942e-10 3 9.912618740399493e+01 9.912618740398720e+01 7.73070e-12 3.10791e-10 ----------------------------------------------------------------------------------------------------- 16 B 1 -4.075322635562345e+02 -4.075322635560760e+02 1.58423e-10 2.95699e-10 2 1.008483036448995e+03 1.008483036449093e+03 9.76570e-11 2.11799e-10 3 -1.149998771444403e+03 -1.149998771444348e+03 5.41149e-11 3.40833e-10 ----------------------------------------------------------------------------------------------------- 17 B 1 7.825491624246563e+00 7.825491624403081e+00 1.56517e-10 3.69336e-10 2 -1.039440008266840e+01 -1.039440008267812e+01 9.72022e-12 6.04029e-10 3 4.152991092336261e+00 4.152991092265180e+00 7.10800e-11 1.22617e-10 ----------------------------------------------------------------------------------------------------- 18 B 1 -2.125038874681620e+02 -2.125038874683952e+02 2.33285e-10 3.98916e-09 * 2 3.697413932567655e+02 3.697413932567129e+02 5.26370e-11 3.67436e-10 3 7.711713037595335e+01 7.711713037611655e+01 1.63197e-10 4.05535e-10 ----------------------------------------------------------------------------------------------------- 19 B 1 -4.566673411983749e+02 -4.566673411983359e+02 3.89946e-11 5.81622e-10 2 -3.087855524790992e+02 -3.087855524790068e+02 9.24274e-11 7.83359e-10 3 1.257086218761597e+02 1.257086218761323e+02 2.74554e-11 1.90980e-10 ----------------------------------------------------------------------------------------------------- 20 B 1 -1.009316328973938e+02 -1.009316328972835e+02 1.10319e-10 1.80634e-10 2 -1.122468767423457e+02 -1.122468767423533e+02 7.54596e-12 1.80935e-09 3 4.034596188854990e+01 4.034596188849839e+01 5.15143e-11 8.26297e-10 ----------------------------------------------------------------------------------------------------- 21 B 1 1.340425132178405e+02 1.340425132179117e+02 7.12248e-11 6.11436e-10 2 -5.550113269157787e+02 -5.550113269158401e+02 6.13909e-11 9.88507e-10 3 -3.027177401426344e+02 -3.027177401426104e+02 2.40448e-11 2.29136e-10 ----------------------------------------------------------------------------------------------------- 22 B 1 1.587242433688139e+03 1.587242433688098e+03 4.11546e-11 2.77919e-09 * 2 1.148108754684229e+01 1.148108754691261e+01 7.03206e-11 6.80281e-10 3 1.577053368104044e+03 1.577053368103984e+03 6.02540e-11 1.26720e-08 * ----------------------------------------------------------------------------------------------------- 23 B 1 3.541031724571283e+02 3.541031724570022e+02 1.26079e-10 7.44024e-10 2 -1.941276134453486e+02 -1.941276134454230e+02 7.43796e-11 1.81444e-10 3 5.912782594070369e+01 5.912782594068558e+01 1.81046e-11 3.16305e-10 ----------------------------------------------------------------------------------------------------- 24 B 1 -6.253958662493500e+01 -6.253958662502331e+01 8.83063e-11 8.02721e-10 2 5.951921273836557e+02 5.951921273835474e+02 1.08344e-10 1.23123e-10 3 2.874482184331773e+02 2.874482184332123e+02 3.50155e-11 4.38263e-10 ----------------------------------------------------------------------------------------------------- 25 B 1 -1.455746003279312e+01 -1.455746003279450e+01 1.38378e-12 1.44938e-10 2 8.582174735405660e+01 8.582174735399330e+01 6.32951e-11 3.18892e-10 3 8.836688712503611e+01 8.836688712504844e+01 1.23208e-11 6.66290e-10 ----------------------------------------------------------------------------------------------------- 26 B 1 9.290364644087315e+02 9.290364644087150e+02 1.64846e-11 1.25499e-09 2 6.746163008858264e+01 6.746163008872676e+01 1.44126e-10 1.36572e-09 3 -9.992420993045191e+02 -9.992420993044939e+02 2.52385e-11 2.02181e-09 ----------------------------------------------------------------------------------------------------- 27 B 1 1.708106651308087e+02 1.708106651308065e+02 2.18847e-12 9.66054e-11 2 -1.497412252426603e+02 -1.497412252426714e+02 1.11413e-11 5.86425e-10 3 1.697131506145270e+02 1.697131506145417e+02 1.47224e-11 5.56241e-10 ----------------------------------------------------------------------------------------------------- 28 B 1 -9.206171683461714e+02 -9.206171683460208e+02 1.50635e-10 1.27045e-09 2 1.669347006323427e+02 1.669347006321047e+02 2.38003e-10 1.67546e-10 3 9.274886002841885e+02 9.274886002840126e+02 1.75874e-10 1.20065e-09 ----------------------------------------------------------------------------------------------------- 29 B 1 -2.360651998516927e+01 -2.360651998500164e+01 1.67628e-10 1.57410e-10 2 -1.044356938912724e+03 -1.044356938912778e+03 5.36602e-11 6.89397e-10 3 9.434031418043887e+02 9.434031418043678e+02 2.09184e-11 1.36492e-09 ----------------------------------------------------------------------------------------------------- 30 B 1 2.986523655922201e+02 2.986523655924049e+02 1.84855e-10 3.43789e-10 2 1.424993841466046e+02 1.424993841465438e+02 6.08225e-11 2.27942e-10 3 3.026253142278247e+02 3.026253142278499e+02 2.51248e-11 3.67152e-10 ----------------------------------------------------------------------------------------------------- 31 B 1 2.009571794483950e+01 2.009571794488895e+01 4.94502e-11 2.85429e-10 2 -3.121294775432586e+01 -3.121294775434477e+01 1.89075e-11 1.39174e-10 3 -1.385445322826294e+01 -1.385445322825729e+01 5.65414e-12 6.70576e-10 ----------------------------------------------------------------------------------------------------- 32 B 1 -2.131957078991042e+01 -2.131957078986024e+01 5.01785e-11 1.84073e-10 2 3.519552259490306e+01 3.519552259490268e+01 3.83693e-13 4.78749e-10 3 -2.965259163284173e+00 -2.965259163327381e+00 4.32072e-11 1.03593e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 2.00010e-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 = Ba | a0 = 5.91361904144 | (Configuration in file "config-Ba.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ba 1 -8.294434204927612e+00 -8.294434204927546e+00 6.57252e-14 1.90248e-11 2 -4.206635880116202e-01 -4.206635880120359e-01 4.15723e-13 1.19899e-11 3 -1.038159042364688e+01 -1.038159042364829e+01 1.41576e-12 7.59393e-12 ----------------------------------------------------------------------------------------------------- 2 Ba 1 -2.878241274618195e+00 -2.878241274617697e+00 4.98268e-13 1.37290e-11 2 -1.813278929108281e+01 -1.813278929107999e+01 2.82441e-12 1.67688e-11 3 -4.267173208549429e+00 -4.267173208549712e+00 2.83329e-13 3.13207e-11 ----------------------------------------------------------------------------------------------------- 3 Ba 1 2.164415559684868e+01 2.164415559684527e+01 3.41416e-12 4.80327e-12 2 -7.514069538000131e+00 -7.514069537997832e+00 2.29861e-12 2.75335e-12 3 9.032894315459592e+00 9.032894315461395e+00 1.80300e-12 1.40759e-11 ----------------------------------------------------------------------------------------------------- 4 Ba 1 -1.243826701387913e+01 -1.243826701387814e+01 9.92983e-13 1.90976e-11 2 2.141191325349159e+01 2.141191325348279e+01 8.79652e-12 2.36220e-11 3 -1.809474115881505e+01 -1.809474115881800e+01 2.95231e-12 2.12914e-11 ----------------------------------------------------------------------------------------------------- 5 Ba 1 1.213930281365564e-01 1.213930281325580e-01 3.99841e-12 3.69318e-12 2 -5.490294117108103e+00 -5.490294117112435e+00 4.33165e-12 6.96243e-12 3 -5.655322495714376e+00 -5.655322495712144e+00 2.23199e-12 5.51825e-12 ----------------------------------------------------------------------------------------------------- 6 Ba 1 5.078204057664412e+00 5.078204057669822e+00 5.40989e-12 1.78337e-11 2 -2.626584064176516e+00 -2.626584064176777e+00 2.60680e-13 2.88156e-11 3 -7.964200382438061e+00 -7.964200382432415e+00 5.64526e-12 1.04885e-11 ----------------------------------------------------------------------------------------------------- 7 Ba 1 5.444422903368877e+00 5.444422903368100e+00 7.77156e-13 1.03482e-11 2 -3.576727406647100e+00 -3.576727406654040e+00 6.94023e-12 1.01581e-11 3 -6.580677402131169e+00 -6.580677402132503e+00 1.33404e-12 1.56204e-11 ----------------------------------------------------------------------------------------------------- 8 Ba 1 -1.295457218489555e+01 -1.295457218489595e+01 3.97904e-13 1.51950e-11 2 1.074248000763398e+01 1.074248000763824e+01 4.26503e-12 1.55698e-11 3 8.479547813821567e+00 8.479547813815930e+00 5.63638e-12 3.15232e-11 ----------------------------------------------------------------------------------------------------- 9 Ba 1 -6.502196573440724e+00 -6.502196573443416e+00 2.69207e-12 3.40687e-11 2 5.980753148427791e+00 5.980753148425000e+00 2.79066e-12 9.85967e-12 3 -4.615791818814344e-02 -4.615791818606152e-02 2.08192e-12 3.90000e-11 ----------------------------------------------------------------------------------------------------- 10 Ba 1 -6.311601581813068e+00 -6.311601581814148e+00 1.08091e-12 2.18119e-11 2 3.700795466427150e+00 3.700795466431891e+00 4.74154e-12 1.39830e-11 3 1.215921255441586e-01 1.215921255450660e-01 9.07413e-13 1.23072e-11 ----------------------------------------------------------------------------------------------------- 11 Ba 1 2.466824270967468e+01 2.466824270967931e+01 4.62563e-12 3.58718e-11 2 6.460421610257222e+00 6.460421610257422e+00 1.99840e-13 2.93170e-11 3 -1.822104169726063e+01 -1.822104169725064e+01 9.99734e-12 1.22249e-11 ----------------------------------------------------------------------------------------------------- 12 Ba 1 1.142701033720522e-01 1.142701033698354e-01 2.21681e-12 3.09173e-10 * 2 1.443290785155328e+00 1.443290785157933e+00 2.60525e-12 3.93419e-12 3 -5.606066201499583e-01 -5.606066201487869e-01 1.17140e-12 2.50475e-11 ----------------------------------------------------------------------------------------------------- 13 Ba 1 1.002129000076197e+01 1.002129000075928e+01 2.69118e-12 1.86340e-11 2 -1.020308652879627e+00 -1.020308652879073e+00 5.54445e-13 2.35101e-11 3 -4.924307123223806e+00 -4.924307123235017e+00 1.12106e-11 9.55591e-12 ----------------------------------------------------------------------------------------------------- 14 Ba 1 2.504575127172479e+00 2.504575127179485e+00 7.00551e-12 1.67262e-11 2 3.794569370337485e+00 3.794569370338186e+00 7.01217e-13 9.83302e-12 3 -6.136616128210391e+00 -6.136616128209830e+00 5.60441e-13 2.42704e-11 ----------------------------------------------------------------------------------------------------- 15 Ba 1 5.512180617451718e+00 5.512180617450257e+00 1.46105e-12 3.46372e-11 2 -6.163293984940560e+00 -6.163293984941949e+00 1.38911e-12 1.94591e-11 3 8.678075404119509e+00 8.678075404106171e+00 1.33387e-11 6.45173e-11 ----------------------------------------------------------------------------------------------------- 16 Ba 1 -8.360438943934202e+00 -8.360438943937426e+00 3.22409e-12 1.06226e-11 2 5.933834176315655e+00 5.933834176313604e+00 2.05080e-12 1.72760e-11 3 8.028049303294212e+00 8.028049303292907e+00 1.30562e-12 1.38787e-11 ----------------------------------------------------------------------------------------------------- 17 Ba 1 -5.471487260946980e+00 -5.471487260981978e+00 3.49978e-11 5.42020e-11 2 -1.746561969188916e+01 -1.746561969188804e+01 1.12621e-12 1.48397e-11 3 1.487163880034513e+01 1.487163880035127e+01 6.13376e-12 6.38032e-11 ----------------------------------------------------------------------------------------------------- 18 Ba 1 9.579944207181759e+00 9.579944207185376e+00 3.61666e-12 3.41647e-11 2 -1.211013790754229e+01 -1.211013790754380e+01 1.50635e-12 3.65095e-11 3 -6.466208803938855e+00 -6.466208803936409e+00 2.44604e-12 1.06910e-11 ----------------------------------------------------------------------------------------------------- 19 Ba 1 1.906662463567515e+00 1.906662463567183e+00 3.32623e-13 5.12137e-11 2 -1.016501327164186e+00 -1.016501327154890e+00 9.29634e-12 3.76954e-11 3 7.217194030469966e-01 7.217194030474373e-01 4.40759e-13 2.06656e-11 ----------------------------------------------------------------------------------------------------- 20 Ba 1 -3.833360499245643e+00 -3.833360499215128e+00 3.05147e-11 5.90976e-11 2 8.259110554894284e-01 8.259110554934195e-01 3.99103e-12 6.54545e-11 3 4.033546562935297e+00 4.033546562936879e+00 1.58185e-12 7.47757e-12 ----------------------------------------------------------------------------------------------------- 21 Ba 1 -1.070667371580742e+01 -1.070667371580405e+01 3.36975e-12 5.55449e-11 2 -2.789138734803993e+00 -2.789138734803922e+00 7.06102e-14 9.55707e-11 3 2.015435073357813e-01 2.015435073382154e-01 2.43408e-12 6.40581e-11 ----------------------------------------------------------------------------------------------------- 22 Ba 1 6.127827445747305e+00 6.127827445743145e+00 4.16023e-12 2.26361e-11 2 5.150338375514027e+00 5.150338375509752e+00 4.27480e-12 3.47713e-11 3 7.483569484293382e+00 7.483569484301650e+00 8.26805e-12 1.46931e-11 ----------------------------------------------------------------------------------------------------- 23 Ba 1 6.433055569311283e+00 6.433055569318154e+00 6.87095e-12 4.67484e-11 2 -3.039164450047613e+00 -3.039164450030094e+00 1.75193e-11 4.54530e-11 3 3.057137775296925e+00 3.057137775294472e+00 2.45359e-12 4.73350e-11 ----------------------------------------------------------------------------------------------------- 24 Ba 1 1.606166309337898e+00 1.606166309331057e+00 6.84075e-12 8.01406e-11 2 5.159521131845570e+00 5.159521131850327e+00 4.75708e-12 3.43858e-11 3 7.623407185010739e+00 7.623407185010862e+00 1.22569e-13 1.30289e-10 ----------------------------------------------------------------------------------------------------- 25 Ba 1 -2.909322345728223e+01 -2.909322345728167e+01 5.64881e-13 5.23173e-11 2 6.134615060643072e+00 6.134615060646137e+00 3.06510e-12 4.55005e-11 3 1.809686674258866e+01 1.809686674258570e+01 2.96296e-12 1.13719e-10 ----------------------------------------------------------------------------------------------------- 26 Ba 1 -5.431866539259930e+00 -5.431866539257369e+00 2.56151e-12 1.74474e-11 2 2.419772975662724e+01 2.419772975660954e+01 1.76996e-11 8.86047e-12 3 -2.101917029973969e+01 -2.101917029973454e+01 5.14788e-12 2.87166e-11 ----------------------------------------------------------------------------------------------------- 27 Ba 1 6.172092574952551e+00 6.172092574929266e+00 2.32854e-11 2.41229e-11 2 -1.758632116814566e+01 -1.758632116815065e+01 4.99156e-12 6.49507e-11 3 2.135910381273873e+01 2.135910381271104e+01 2.76899e-11 5.23386e-11 ----------------------------------------------------------------------------------------------------- 28 Ba 1 -7.024974448144100e+00 -7.024974448147113e+00 3.01270e-12 4.83560e-11 2 4.918395965569319e+00 4.918395965574285e+00 4.96581e-12 5.28670e-11 3 8.858497909606422e-01 8.858497909609403e-01 2.98095e-13 9.91539e-11 ----------------------------------------------------------------------------------------------------- 29 Ba 1 3.522549471507884e+00 3.522549471508091e+00 2.07390e-13 7.22906e-11 2 -1.435454600159968e+01 -1.435454600158301e+01 1.66658e-11 3.14557e-11 3 -1.566924825287804e+01 -1.566924825287922e+01 1.18305e-12 5.60494e-11 ----------------------------------------------------------------------------------------------------- 30 Ba 1 5.784522981232401e+00 5.784522981226377e+00 6.02363e-12 3.16911e-11 2 9.192226228483893e+00 9.192226228488156e+00 4.26326e-12 4.17781e-11 3 -8.517218707475580e+00 -8.517218707471786e+00 3.79430e-12 6.79705e-11 ----------------------------------------------------------------------------------------------------- 31 Ba 1 1.395508491347784e+01 1.395508491348101e+01 3.16902e-12 4.10925e-11 2 -2.092599016198044e+01 -2.092599016197625e+01 4.18865e-12 2.58353e-11 3 1.026361950347361e+01 1.026361950347556e+01 1.95577e-12 3.16422e-11 ----------------------------------------------------------------------------------------------------- 32 Ba 1 -1.089530238257309e+01 -1.089530238257167e+01 1.41398e-12 4.60805e-11 2 1.918535469380074e+01 1.918535469379539e+01 5.35039e-12 7.43974e-11 3 1.156611909209512e+01 1.156611909208992e+01 5.20473e-12 5.89502e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 4.51042e-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 = 2.64050960541 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 -1.354311759594731e+00 -1.354311759593595e+00 1.13620e-12 1.12332e-12 2 -2.818775341390285e+00 -2.818775341393335e+00 3.05045e-12 1.30393e-11 3 1.147609588228730e+00 1.147609588225800e+00 2.92988e-12 1.33409e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 7.057692409019696e+00 7.057692409019905e+00 2.09610e-13 2.21743e-11 2 -3.531795444767524e+00 -3.531795444772329e+00 4.80460e-12 3.65485e-12 3 1.090270065862550e+00 1.090270065863277e+00 7.26530e-13 1.37737e-10 ----------------------------------------------------------------------------------------------------- 3 Be 1 1.237823324721358e+01 1.237823324720867e+01 4.91518e-12 2.69793e-11 2 -7.482300645299646e+00 -7.482300645302526e+00 2.88036e-12 8.33733e-12 3 -1.870690503522038e+01 -1.870690503521894e+01 1.43174e-12 2.98570e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 -4.666118181560187e+00 -4.666118181559490e+00 6.97220e-13 2.86526e-12 2 -2.044437221095857e+00 -2.044437221101842e+00 5.98499e-12 6.46905e-11 3 -2.184453248027449e+01 -2.184453248027737e+01 2.88125e-12 1.23102e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 -3.619989981917768e+02 -3.619989981917801e+02 3.35376e-12 3.37081e-11 2 -1.636502875478107e+02 -1.636502875478140e+02 3.32534e-12 2.92800e-10 3 -4.207372997917374e+02 -4.207372997917578e+02 2.03499e-11 3.01043e-10 ----------------------------------------------------------------------------------------------------- 6 Be 1 1.941117815468029e+02 1.941117815467481e+02 5.47971e-11 5.64739e-11 2 2.084850708729967e+02 2.084850708729950e+02 1.67688e-12 8.94715e-11 3 -3.434519787367577e+01 -3.434519787367064e+01 5.13012e-12 7.19780e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 2.008554930604520e+02 2.008554930605247e+02 7.27027e-11 5.96287e-11 2 -6.729288200191944e+01 -6.729288200190362e+01 1.58167e-11 1.81899e-11 3 4.290206134400965e+02 4.290206134401523e+02 5.57634e-11 9.57243e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 -2.696508947183953e+01 -2.696508947184322e+01 3.69482e-12 2.25597e-11 2 -7.861139091947003e+01 -7.861139091947138e+01 1.35003e-12 8.23007e-10 * 3 1.112570492284559e+02 1.112570492284541e+02 1.79057e-12 3.57403e-11 ----------------------------------------------------------------------------------------------------- 9 Be 1 -1.157283095912001e+01 -1.157283095911994e+01 6.57252e-14 6.38938e-11 2 -4.057448475110706e+01 -4.057448475108035e+01 2.67164e-11 4.87148e-11 3 -4.363206090771104e+01 -4.363206090771623e+01 5.19407e-12 2.53308e-11 ----------------------------------------------------------------------------------------------------- 10 Be 1 -8.620055204596929e+00 -8.620055204614118e+00 1.71898e-11 6.29097e-11 2 9.506617754809301e+01 9.506617754811032e+01 1.73088e-11 9.19727e-10 * 3 -1.574845466839394e+02 -1.574845466839381e+02 1.25056e-12 7.14806e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 -1.506791363620636e+02 -1.506791363620568e+02 6.79279e-12 1.11271e-10 2 -1.722265953461721e+02 -1.722265953461774e+02 5.28644e-12 6.15614e-11 3 8.253950132053430e+01 8.253950132054315e+01 8.85336e-12 1.27500e-10 ----------------------------------------------------------------------------------------------------- 12 Be 1 -5.410622010858575e+01 -5.410622010857762e+01 8.12150e-12 8.40856e-11 2 4.282161844705331e+01 4.282161844706789e+01 1.45803e-11 3.99822e-11 3 6.916214887501998e+01 6.916214887501721e+01 2.77112e-12 2.28511e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -1.759135447209976e+01 -1.759135447209660e+01 3.15481e-12 9.66338e-12 2 4.688458353341635e+01 4.688458353342405e+01 7.69518e-12 2.61053e-11 3 -1.311533024629996e+02 -1.311533024630040e+02 4.34852e-12 4.28884e-11 ----------------------------------------------------------------------------------------------------- 14 Be 1 7.909062689068437e+00 7.909062689068246e+00 1.90070e-13 1.76037e-11 2 6.982948537473251e+00 6.982948537484496e+00 1.12443e-11 5.09459e-11 3 -1.346057759334743e+01 -1.346057759335057e+01 3.13349e-12 4.55795e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 8.581274314418354e+01 8.581274314417605e+01 7.48912e-12 4.58300e-11 2 -2.312571934227204e+01 -2.312571934228429e+01 1.22498e-11 1.13150e-10 3 2.114768483361375e+01 2.114768483361847e+01 4.71800e-12 8.64340e-11 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.371168764029857e+02 1.371168764029581e+02 2.75691e-11 1.71525e-10 2 1.358533133002545e+02 1.358533133002583e+02 3.75167e-12 1.52056e-11 3 5.685849597083936e+01 5.685849597082645e+01 1.29035e-11 3.44116e-11 ----------------------------------------------------------------------------------------------------- 17 Be 1 -1.772777849184995e+01 -1.772777849185822e+01 8.27427e-12 9.81260e-12 2 -2.000978862293481e+01 -2.000978862294637e+01 1.15605e-11 1.28260e-10 3 1.977771395314338e+01 1.977771395314229e+01 1.08713e-12 6.02078e-11 ----------------------------------------------------------------------------------------------------- 18 Be 1 -2.735965490683928e+00 -2.735965490700776e+00 1.68479e-11 5.11480e-11 2 3.267928160354931e+01 3.267928160353258e+01 1.67262e-11 7.49552e-11 3 1.352965194959677e+00 1.352965194959775e+00 9.79217e-14 2.85181e-11 ----------------------------------------------------------------------------------------------------- 19 Be 1 -1.295464528388069e-01 -1.295464528449552e-01 6.14833e-12 6.13053e-11 2 -3.069810304382793e+00 -3.069810304392630e+00 9.83702e-12 5.69234e-11 3 5.575578510245861e+00 5.575578510246317e+00 4.56524e-13 1.86207e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 2.432793294745149e+00 2.432793294748778e+00 3.62865e-12 1.49445e-11 2 3.687646369105164e-01 3.687646369046540e-01 5.86237e-12 9.35823e-11 3 -2.567781272940790e+00 -2.567781272939940e+00 8.49543e-13 2.34803e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 -2.715037629058946e+02 -2.715037629058715e+02 2.30784e-11 1.57115e-10 2 -8.686300371297990e+01 -8.686300371298671e+01 6.80700e-12 3.59748e-10 3 -1.860772750075074e+02 -1.860772750075084e+02 1.08002e-12 7.95808e-11 ----------------------------------------------------------------------------------------------------- 22 Be 1 6.537879987844170e+01 6.537879987844757e+01 5.86908e-12 2.27374e-11 2 -1.262309606282026e+02 -1.262309606281805e+02 2.20552e-11 1.41398e-10 3 -2.484325988922358e+02 -2.484325988922318e+02 4.00746e-12 3.36627e-10 ----------------------------------------------------------------------------------------------------- 23 Be 1 1.837318176001051e+02 1.837318176000755e+02 2.95870e-11 1.32673e-10 2 -4.866037204832511e+01 -4.866037204831778e+01 7.32570e-12 1.78233e-10 3 2.133347732738250e+02 2.133347732738195e+02 5.59908e-12 1.15051e-10 ----------------------------------------------------------------------------------------------------- 24 Be 1 -6.286399984632165e+01 -6.286399984629927e+01 2.23892e-11 7.50333e-11 2 -2.537788236379534e+01 -2.537788236378922e+01 6.11777e-12 1.19602e-10 3 2.396784301942651e+01 2.396784301944784e+01 2.13376e-11 3.71152e-11 ----------------------------------------------------------------------------------------------------- 25 Be 1 -2.709161071873696e+01 -2.709161071873631e+01 6.43041e-13 1.26406e-11 2 5.187408239862270e+00 5.187408239863123e+00 8.52651e-13 2.13953e-11 3 -1.996913314889277e+01 -1.996913314890382e+01 1.10489e-11 4.24407e-11 ----------------------------------------------------------------------------------------------------- 26 Be 1 4.178402470573738e+00 4.178402470567284e+00 6.45439e-12 7.38973e-11 2 2.539434610179840e+01 2.539434610180364e+01 5.23670e-12 8.58265e-11 3 -1.628193508196888e+01 -1.628193508196828e+01 5.96856e-13 5.72534e-10 * ----------------------------------------------------------------------------------------------------- 27 Be 1 6.516861706269241e+01 6.516861706269300e+01 5.96856e-13 9.57954e-11 2 -5.837646510225168e+01 -5.837646510225719e+01 5.51381e-12 4.73150e-11 3 2.933108124694336e+01 2.933108124694429e+01 9.27258e-13 1.05835e-11 ----------------------------------------------------------------------------------------------------- 28 Be 1 -4.006361879368759e+01 -4.006361879368345e+01 4.13536e-12 4.92477e-11 2 3.896756629468822e+01 3.896756629468756e+01 6.60805e-13 8.91305e-11 3 1.761987550168572e+01 1.761987550171011e+01 2.43894e-11 3.24043e-11 ----------------------------------------------------------------------------------------------------- 29 Be 1 -1.729238920956404e+02 -1.729238920956255e+02 1.48077e-11 2.93312e-10 2 -1.625454190493354e+02 -1.625454190493406e+02 5.17275e-12 3.81846e-10 3 1.720957938363530e+01 1.720957938364150e+01 6.19593e-12 3.12248e-11 ----------------------------------------------------------------------------------------------------- 30 Be 1 1.606183128997275e+02 1.606183128997783e+02 5.07896e-11 9.43317e-11 2 1.711559486857387e+02 1.711559486857052e+02 3.35376e-11 1.59361e-10 3 -1.712137334837341e+01 -1.712137334836391e+01 9.49640e-12 4.67892e-11 ----------------------------------------------------------------------------------------------------- 31 Be 1 1.034039062767147e+02 1.034039062767022e+02 1.25482e-11 1.69138e-10 2 2.744898985336001e+02 2.744898985335967e+02 3.46745e-12 3.66470e-10 3 2.216723577441698e+02 2.216723577441538e+02 1.60014e-11 1.28239e-10 ----------------------------------------------------------------------------------------------------- 32 Be 1 2.439757524164839e+00 2.439757524158668e+00 6.17062e-12 1.33319e-10 2 8.155444058077631e+00 8.155444058081166e+00 3.53495e-12 3.52008e-10 3 9.749378430138743e+00 9.749378430143073e+00 4.33076e-12 6.78726e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 4.74604e-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 = 3.87823104858 | (Configuration in file "config-Bh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bh 1 6.352404275995418e+00 6.352404275999225e+00 3.80762e-12 3.79679e-11 2 1.386893110649408e+00 1.386893110642265e+00 7.14229e-12 1.72631e-11 3 1.196601073621043e+00 1.196601073625665e+00 4.62186e-12 1.72564e-11 ----------------------------------------------------------------------------------------------------- 2 Bh 1 -5.933801693819913e+01 -5.933801693819540e+01 3.73035e-12 9.46443e-12 2 4.118997733942386e+00 4.118997733929617e+00 1.27693e-11 8.49454e-12 3 -4.865068030645914e+01 -4.865068030645119e+01 7.95808e-12 3.45324e-11 ----------------------------------------------------------------------------------------------------- 3 Bh 1 -5.234728746650809e+01 -5.234728746649738e+01 1.07008e-11 1.81402e-11 2 -6.433856178053964e+01 -6.433856178054067e+01 1.03739e-12 3.59961e-11 3 1.201767453095725e+01 1.201767453099818e+01 4.09308e-11 2.34905e-11 ----------------------------------------------------------------------------------------------------- 4 Bh 1 -1.171618107784696e+01 -1.171618107785151e+01 4.55458e-12 4.63771e-11 2 3.747975589843345e+01 3.747975589843329e+01 1.56319e-13 1.58451e-10 3 -3.679361367202715e+00 -3.679361367206271e+00 3.55538e-12 5.36264e-11 ----------------------------------------------------------------------------------------------------- 5 Bh 1 1.450709076726378e+01 1.450709076725870e+01 5.07505e-12 3.38609e-11 2 -4.298141599471827e+01 -4.298141599472402e+01 5.74829e-12 6.51923e-11 3 -4.661654363047348e+01 -4.661654363045823e+01 1.52482e-11 8.03126e-11 ----------------------------------------------------------------------------------------------------- 6 Bh 1 -1.734390064948892e+01 -1.734390064948962e+01 6.99885e-13 1.82219e-11 2 2.337483280037751e+02 2.337483280037764e+02 1.27898e-12 8.66862e-12 3 -2.190345426629706e+02 -2.190345426629677e+02 2.87059e-12 1.70616e-10 ----------------------------------------------------------------------------------------------------- 7 Bh 1 2.072813783939871e+01 2.072813783939487e+01 3.84404e-12 1.67084e-11 2 -2.335299508112700e+02 -2.335299508112850e+02 1.49782e-11 9.26832e-11 3 2.168287574283053e+02 2.168287574282927e+02 1.25624e-11 3.00133e-11 ----------------------------------------------------------------------------------------------------- 8 Bh 1 8.572232660843908e+01 8.572232660840741e+01 3.16618e-11 4.63558e-11 2 8.756455051318937e+01 8.756455051317991e+01 9.46443e-12 9.56391e-11 3 8.270969480775432e+01 8.270969480775908e+01 4.76064e-12 8.83631e-11 ----------------------------------------------------------------------------------------------------- 9 Bh 1 8.139643700676400e+00 8.139643700672828e+00 3.57225e-12 3.75504e-11 2 -6.999316492680788e+00 -6.999316492682330e+00 1.54188e-12 4.39142e-11 3 7.769502793920029e+00 7.769502793925942e+00 5.91260e-12 3.05169e-11 ----------------------------------------------------------------------------------------------------- 10 Bh 1 8.157221894453974e+00 8.157221894463548e+00 9.57456e-12 1.21734e-10 2 9.413002606244175e+00 9.413002606266142e+00 2.19664e-11 3.64153e-11 3 -1.551610287268666e+01 -1.551610287266402e+01 2.26308e-11 7.11715e-11 ----------------------------------------------------------------------------------------------------- 11 Bh 1 -5.711228505529787e+01 -5.711228505527977e+01 1.80975e-11 8.31051e-11 2 -1.248035000796531e+02 -1.248035000796659e+02 1.27471e-11 4.96243e-11 3 -3.762701760584076e+01 -3.762701760583180e+01 8.95284e-12 3.65148e-11 ----------------------------------------------------------------------------------------------------- 12 Bh 1 -2.332827226351114e+01 -2.332827226351146e+01 3.23297e-13 4.97593e-11 2 -3.843205901781141e+00 -3.843205901779903e+00 1.23768e-12 2.44369e-11 3 1.395254092060506e+01 1.395254092060702e+01 1.96643e-12 4.67182e-11 ----------------------------------------------------------------------------------------------------- 13 Bh 1 4.370779825336450e+01 4.370779825335316e+01 1.13403e-11 1.46812e-10 2 -2.954172963932185e+01 -2.954172963931173e+01 1.01217e-11 1.47459e-10 3 -5.273320399071741e+01 -5.273320399071704e+01 3.62377e-13 5.71134e-11 ----------------------------------------------------------------------------------------------------- 14 Bh 1 -6.237701048442092e+00 -6.237701048431234e+00 1.08589e-11 4.39648e-11 2 4.136794272825794e-01 4.136794272844616e-01 1.88216e-12 4.60978e-11 3 8.371754220633272e-01 8.371754220526173e-01 1.07099e-11 9.05134e-11 ----------------------------------------------------------------------------------------------------- 15 Bh 1 -6.867195786855049e+00 -6.867195786858685e+00 3.63531e-12 5.69687e-11 2 -2.267806235513852e+00 -2.267806235525562e+00 1.17106e-11 1.14254e-10 3 1.865083038601142e+01 1.865083038600750e+01 3.92575e-12 1.36357e-10 ----------------------------------------------------------------------------------------------------- 16 Bh 1 5.353187383293792e+01 5.353187383293923e+01 1.30740e-12 5.23883e-11 2 7.181317215782377e+01 7.181317215782468e+01 9.09495e-13 6.11777e-11 3 2.891898894493649e+01 2.891898894495255e+01 1.60547e-11 5.24736e-11 ----------------------------------------------------------------------------------------------------- 17 Bh 1 -9.861080764941926e+01 -9.861080764941175e+01 7.50333e-12 1.04635e-10 2 -1.557905447794467e+01 -1.557905447793205e+01 1.26228e-11 7.93978e-11 3 -8.608383425050931e+01 -8.608383425051457e+01 5.25802e-12 5.23016e-10 * ----------------------------------------------------------------------------------------------------- 18 Bh 1 -1.142485252492473e+02 -1.142485252492437e+02 3.51008e-12 1.05970e-10 2 1.163230268709989e+02 1.163230268709826e+02 1.62714e-11 2.40306e-11 3 -2.288928045302132e+02 -2.288928045302308e+02 1.75930e-11 1.35259e-10 ----------------------------------------------------------------------------------------------------- 19 Bh 1 7.663340607159815e+01 7.663340607157420e+01 2.39453e-11 4.12683e-11 2 -1.297900052421961e+02 -1.297900052421847e+02 1.13971e-11 3.39639e-11 3 1.936951569902178e+02 1.936951569902322e+02 1.44382e-11 1.76158e-10 ----------------------------------------------------------------------------------------------------- 20 Bh 1 -4.677179381964387e+01 -4.677179381963123e+01 1.26334e-11 2.16026e-10 2 2.722375770709906e+01 2.722375770709165e+01 7.41451e-12 9.71525e-11 3 1.260339890117590e+01 1.260339890117713e+01 1.23102e-12 3.49907e-11 ----------------------------------------------------------------------------------------------------- 21 Bh 1 8.023827049476019e+01 8.023827049475476e+01 5.42855e-12 5.15428e-11 2 -6.965520606999016e+01 -6.965520606999945e+01 9.29390e-12 6.94627e-11 3 -3.718332725349997e+01 -3.718332725349954e+01 4.26326e-13 2.29790e-11 ----------------------------------------------------------------------------------------------------- 22 Bh 1 4.632455524887177e+01 4.632455524887213e+01 3.55271e-13 1.33731e-10 2 -2.399954475535124e+01 -2.399954475534944e+01 1.79767e-12 1.31685e-10 3 -4.013746611688133e+01 -4.013746611691059e+01 2.92673e-11 5.37810e-11 ----------------------------------------------------------------------------------------------------- 23 Bh 1 -5.404940041222630e+00 -5.404940041222158e+00 4.71623e-13 3.86660e-11 2 4.809427957566567e+00 4.809427957567368e+00 8.01137e-13 4.88507e-11 3 -4.290503605649722e+00 -4.290503605649415e+00 3.06422e-13 3.27391e-11 ----------------------------------------------------------------------------------------------------- 24 Bh 1 1.135609539301365e+02 1.135609539301309e+02 5.59908e-12 8.54357e-11 2 -5.313190498047712e+01 -5.313190498049362e+01 1.64917e-11 2.31353e-11 3 1.564661742664480e+02 1.564661742664679e+02 1.99520e-11 1.43160e-10 ----------------------------------------------------------------------------------------------------- 25 Bh 1 -5.759139201269502e+01 -5.759139201268950e+01 5.52092e-12 2.79243e-11 2 -1.461441490680932e+02 -1.461441490680753e+02 1.78773e-11 1.16160e-10 3 -6.598959368859970e+01 -6.598959368858573e+01 1.39693e-11 7.53460e-11 ----------------------------------------------------------------------------------------------------- 26 Bh 1 6.687864040646373e+01 6.687864040643294e+01 3.07949e-11 1.64547e-10 2 1.193923102104642e+02 1.193923102104876e+02 2.33911e-11 1.64704e-10 3 6.769995907162946e+01 6.769995907163302e+01 3.55271e-12 7.95140e-10 * ----------------------------------------------------------------------------------------------------- 27 Bh 1 -4.935369077725750e+01 -4.935369077725743e+01 6.39488e-14 9.79270e-11 2 1.049906007443519e+02 1.049906007443429e+02 8.93863e-12 4.73790e-11 3 5.314802799563224e+01 5.314802799563649e+01 4.24905e-12 3.87814e-11 ----------------------------------------------------------------------------------------------------- 28 Bh 1 -4.296739004087302e+00 -4.296739004089481e+00 2.17959e-12 1.87488e-10 2 7.663087620306763e+01 7.663087620302093e+01 4.66969e-11 8.61746e-11 3 7.798429932118347e+01 7.798429932118489e+01 1.42109e-12 1.48077e-11 ----------------------------------------------------------------------------------------------------- 29 Bh 1 -7.116720460222830e+01 -7.116720460222373e+01 4.56168e-12 1.42762e-10 2 1.713992304367896e+01 1.713992304366053e+01 1.84208e-11 1.16039e-10 3 -1.007529336388076e+02 -1.007529336388099e+02 2.33058e-12 9.49427e-11 ----------------------------------------------------------------------------------------------------- 30 Bh 1 3.057576182935987e+01 3.057576182936961e+01 9.74509e-12 1.60608e-10 2 5.256870638624095e+01 5.256870638622233e+01 1.86162e-11 3.45750e-11 3 -4.591730848281888e+01 -4.591730848280741e+01 1.14682e-11 1.34284e-09 * ----------------------------------------------------------------------------------------------------- 31 Bh 1 3.819194832059713e+01 3.819194832059544e+01 1.69109e-12 8.30916e-10 * 2 -2.676202048342714e+01 -2.676202048342448e+01 2.66098e-12 6.21156e-11 3 7.957989087855286e+01 7.957989087855968e+01 6.82121e-12 2.26095e-11 ----------------------------------------------------------------------------------------------------- 32 Bh 1 -1.151410003236680e+01 -1.151410003238168e+01 1.48805e-11 9.94316e-11 2 8.350363438149747e+00 8.350363438146511e+00 3.23652e-12 3.35945e-11 3 9.046550270316523e+00 9.046550270293785e+00 2.27374e-11 6.60165e-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 dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 1.27929e-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 = 4.07077407837 | (Configuration in file "config-Bi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bi 1 -1.080232597347530e+01 -1.080232597348110e+01 5.80336e-12 1.30207e-12 2 -6.923907905353896e+00 -6.923907905350372e+00 3.52340e-12 1.01146e-11 3 -1.618311391120519e+01 -1.618311391120704e+01 1.84741e-12 1.72591e-11 ----------------------------------------------------------------------------------------------------- 2 Bi 1 2.429510115691315e+00 2.429510115691544e+00 2.29150e-13 3.60578e-11 2 -3.183356055360498e+01 -3.183356055360732e+01 2.34834e-12 1.88329e-11 3 1.179598579005824e+00 1.179598579008648e+00 2.82419e-12 4.02742e-11 ----------------------------------------------------------------------------------------------------- 3 Bi 1 3.626311252640504e+01 3.626311252640774e+01 2.70006e-12 1.64277e-11 2 -5.739540402818105e+01 -5.739540402817299e+01 8.05755e-12 3.37295e-11 3 -7.293241496584611e+01 -7.293241496584116e+01 4.94538e-12 2.05915e-11 ----------------------------------------------------------------------------------------------------- 4 Bi 1 -6.041061382856617e+01 -6.041061382857397e+01 7.80176e-12 2.11529e-11 2 3.725036643432303e+01 3.725036643432740e+01 4.36984e-12 8.92300e-11 3 -4.844539645571392e+01 -4.844539645572222e+01 8.30624e-12 1.69464e-11 ----------------------------------------------------------------------------------------------------- 5 Bi 1 -1.060964205086082e+01 -1.060964205086292e+01 2.10498e-12 6.57323e-11 2 3.600278174289683e+00 3.600278174292668e+00 2.98517e-12 5.54934e-12 3 -7.592512949376236e+00 -7.592512949381851e+00 5.61418e-12 2.04317e-11 ----------------------------------------------------------------------------------------------------- 6 Bi 1 -1.910128593477932e-01 -1.910128593498853e-01 2.09202e-12 1.82205e-11 2 -2.030040900981398e+01 -2.030040900981279e+01 1.18661e-12 2.01794e-11 3 -2.530938407725710e+01 -2.530938407725996e+01 2.85993e-12 3.29159e-11 ----------------------------------------------------------------------------------------------------- 7 Bi 1 3.409733827670274e+01 3.409733827669432e+01 8.41993e-12 1.60298e-11 2 8.591051284027463e-01 8.591051284004100e-01 2.33635e-12 1.80690e-11 3 -1.576807418506405e+01 -1.576807418505849e+01 5.56000e-12 9.01501e-12 ----------------------------------------------------------------------------------------------------- 8 Bi 1 -8.078287603805354e+00 -8.078287603799852e+00 5.50138e-12 8.76277e-12 2 -6.182834557566216e+01 -6.182834557567440e+01 1.22427e-11 6.68621e-11 3 -5.434767773333328e+01 -5.434767773332665e+01 6.63647e-12 2.31637e-12 ----------------------------------------------------------------------------------------------------- 9 Bi 1 -1.838411683537807e+01 -1.838411683538999e+01 1.19158e-11 2.66702e-11 2 9.345801986600161e+00 9.345801986601428e+00 1.26654e-12 2.50822e-12 3 4.513435581735808e+00 4.513435581738812e+00 3.00382e-12 3.07852e-11 ----------------------------------------------------------------------------------------------------- 10 Bi 1 -8.708502889529470e+00 -8.708502889532774e+00 3.30402e-12 1.08962e-11 2 1.462152021456871e+01 1.462152021456929e+01 5.77316e-13 6.20837e-12 3 -2.228045532912720e+00 -2.228045532919241e+00 6.52101e-12 2.08189e-11 ----------------------------------------------------------------------------------------------------- 11 Bi 1 -3.370310498683558e+01 -3.370310498682544e+01 1.01394e-11 1.36637e-11 2 8.840316143724396e+00 8.840316143716871e+00 7.52465e-12 3.09441e-12 3 -1.639671608873133e+01 -1.639671608872584e+01 5.49605e-12 5.55538e-11 ----------------------------------------------------------------------------------------------------- 12 Bi 1 7.216367342694053e-01 7.216367342719859e-01 2.58060e-12 1.25643e-11 2 -1.654955952962688e+00 -1.654955952966365e+00 3.67706e-12 2.38201e-11 3 1.730167426095458e+00 1.730167426085178e+00 1.02800e-11 7.49037e-10 * ----------------------------------------------------------------------------------------------------- 13 Bi 1 3.194312884317213e+01 3.194312884316484e+01 7.29017e-12 2.85532e-11 2 6.116526880784181e+00 6.116526880772187e+00 1.19940e-11 2.92459e-11 3 -2.399486820392186e-01 -2.399486820454859e-01 6.26729e-12 6.94696e-11 ----------------------------------------------------------------------------------------------------- 14 Bi 1 -1.088524145286222e+00 -1.088524145285213e+00 1.00830e-12 2.10632e-11 2 1.001606509964565e+01 1.001606509963618e+01 9.46976e-12 1.23901e-11 3 -1.058545021850271e+01 -1.058545021849738e+01 5.33085e-12 8.01226e-11 ----------------------------------------------------------------------------------------------------- 15 Bi 1 2.261018293428648e+01 2.261018293429064e+01 4.15312e-12 2.89546e-11 2 3.499657432447769e+01 3.499657432447871e+01 1.01608e-12 2.48974e-11 3 4.266818598534256e+00 4.266818598540966e+00 6.71019e-12 8.15668e-11 ----------------------------------------------------------------------------------------------------- 16 Bi 1 1.144467011174085e+01 1.144467011173930e+01 1.55609e-12 2.64713e-11 2 2.448601768353349e+00 2.448601768352738e+00 6.11511e-13 2.35794e-11 3 7.259492582790491e-01 7.259492582835404e-01 4.49130e-12 1.38605e-10 ----------------------------------------------------------------------------------------------------- 17 Bi 1 -2.542443354423696e+01 -2.542443354423209e+01 4.87077e-12 3.15339e-11 2 -3.276809643432842e+01 -3.276809643432739e+01 1.03029e-12 7.11324e-11 3 2.186535904359348e+01 2.186535904358617e+01 7.30083e-12 3.65574e-11 ----------------------------------------------------------------------------------------------------- 18 Bi 1 6.972744214500555e+01 6.972744214500655e+01 9.94760e-13 1.64164e-10 2 6.330491915627839e+01 6.330491915628238e+01 3.99325e-12 2.27871e-11 3 1.183673014362951e+02 1.183673014363163e+02 2.11742e-11 5.49392e-11 ----------------------------------------------------------------------------------------------------- 19 Bi 1 -4.026926046393791e+00 -4.026926046396996e+00 3.20544e-12 5.86606e-11 2 -6.635316925617343e-01 -6.635316925551900e-01 6.54432e-12 6.44014e-11 3 -4.562544476967841e+00 -4.562544476965101e+00 2.74003e-12 8.91704e-11 ----------------------------------------------------------------------------------------------------- 20 Bi 1 -1.320100912663105e+01 -1.320100912662584e+01 5.20828e-12 3.38716e-11 2 -1.149324400230238e+01 -1.149324400230753e+01 5.15143e-12 9.53335e-11 3 -6.539117891248213e-01 -6.539117891191125e-01 5.70877e-12 4.93701e-10 * ----------------------------------------------------------------------------------------------------- 21 Bi 1 -3.045820375702985e+01 -3.045820375703730e+01 7.44294e-12 5.06830e-11 2 -2.010168743697029e+00 -2.010168743684086e+00 1.29425e-11 6.47384e-11 3 2.452684211815099e+01 2.452684211816176e+01 1.07718e-11 6.32241e-11 ----------------------------------------------------------------------------------------------------- 22 Bi 1 1.547758608064853e+02 1.547758608065090e+02 2.37321e-11 2.25981e-10 * 2 -1.484392500513160e+02 -1.484392500513440e+02 2.79954e-11 2.43290e-11 3 2.597910041915912e+01 2.597910041916215e+01 3.03402e-12 7.04752e-11 ----------------------------------------------------------------------------------------------------- 23 Bi 1 2.819450446607265e+01 2.819450446606618e+01 6.47660e-12 7.64473e-11 2 -2.137352710755887e+01 -2.137352710754797e+01 1.08997e-11 6.98748e-11 3 1.914328579724328e+00 1.914328579722115e+00 2.21267e-12 1.98379e-11 ----------------------------------------------------------------------------------------------------- 24 Bi 1 -3.428388103941597e+01 -3.428388103942039e+01 4.41958e-12 1.18256e-10 2 2.994706620819982e+01 2.994706620818259e+01 1.72271e-11 5.81935e-12 3 3.967047898059662e+00 3.967047898062044e+00 2.38165e-12 6.59770e-11 ----------------------------------------------------------------------------------------------------- 25 Bi 1 -1.046206304436769e+01 -1.046206304435951e+01 8.18012e-12 1.92628e-11 2 -1.918772573420885e+01 -1.918772573421033e+01 1.48148e-12 4.34426e-11 3 -4.140312318744737e+00 -4.140312318743692e+00 1.04539e-12 4.07949e-11 ----------------------------------------------------------------------------------------------------- 26 Bi 1 -3.099220670408069e+01 -3.099220670409951e+01 1.88152e-11 3.38503e-11 2 7.827044521832484e+00 7.827044521831686e+00 7.97584e-13 5.24789e-11 3 -3.527541778626855e+01 -3.527541778626131e+01 7.24043e-12 2.25100e-11 ----------------------------------------------------------------------------------------------------- 27 Bi 1 1.233008008957379e+01 1.233008008958978e+01 1.59943e-11 3.98312e-11 2 9.595664306791178e+00 9.595664306791203e+00 2.48690e-14 4.29097e-11 3 -3.039916066669562e+00 -3.039916066663956e+00 5.60574e-12 1.89018e-11 ----------------------------------------------------------------------------------------------------- 28 Bi 1 3.027102463543347e+00 3.027102463555268e+00 1.19211e-11 5.22942e-11 2 2.510198584801274e+00 2.510198584806773e+00 5.49916e-12 3.54556e-11 3 4.160405593876514e+00 4.160405593882634e+00 6.11955e-12 5.93587e-11 ----------------------------------------------------------------------------------------------------- 29 Bi 1 -1.461007366885737e+02 -1.461007366885568e+02 1.68825e-11 5.20629e-10 * 2 1.670887901162471e+02 1.670887901162715e+02 2.44142e-11 1.85821e-10 3 6.423908155949944e+01 6.423908155950487e+01 5.42855e-12 6.53131e-11 ----------------------------------------------------------------------------------------------------- 30 Bi 1 1.000995173699558e+00 1.000995173703612e+00 4.05476e-12 6.14573e-11 2 1.055379505662392e+01 1.055379505661814e+01 5.78382e-12 4.65388e-11 3 -6.294734374787643e+00 -6.294734374798978e+00 1.13349e-11 8.03180e-12 ----------------------------------------------------------------------------------------------------- 31 Bi 1 -3.724447200542056e+00 -3.724447200531295e+00 1.07612e-11 3.75278e-11 2 -5.351404764210211e+00 -5.351404764220612e+00 1.04006e-11 8.96998e-11 3 7.728215256375745e+00 7.728215256377721e+00 1.97620e-12 2.91216e-11 ----------------------------------------------------------------------------------------------------- 32 Bi 1 4.208447363770833e+01 4.208447363771292e+01 4.59011e-12 5.23386e-11 2 2.300897449818481e+00 2.300897449818361e+00 1.19460e-13 3.50697e-11 3 3.883192026416023e+01 3.883192026416127e+01 1.03739e-12 2.08260e-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 dicontinuities. Maximum error obtained for particle = 13, direction = 3: |F_model - F_numer| error = ----------------------- = 2.61193e-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 = Bk | a0 = 4.62088012695 | (Configuration in file "config-Bk.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Bk 1 -3.286830568862506e+00 -3.286830568860656e+00 1.84919e-12 5.14833e-12 2 -2.321679144680154e+01 -2.321679144680715e+01 5.60973e-12 1.00080e-11 3 -1.927890473292753e+01 -1.927890473292591e+01 1.62359e-12 1.26761e-11 ----------------------------------------------------------------------------------------------------- 2 Bk 1 -6.815760731769954e+00 -6.815760731771303e+00 1.34914e-12 8.94840e-12 2 1.139578303839526e+01 1.139578303839395e+01 1.30562e-12 6.26343e-12 3 -8.822221327190229e+00 -8.822221327191063e+00 8.33111e-13 1.03135e-11 ----------------------------------------------------------------------------------------------------- 3 Bk 1 -3.622860482261166e+00 -3.622860482258220e+00 2.94653e-12 4.07097e-11 2 -2.111866720701646e+01 -2.111866720701797e+01 1.50635e-12 1.57350e-11 3 -1.035777898937462e+01 -1.035777898937164e+01 2.97184e-12 1.94866e-12 ----------------------------------------------------------------------------------------------------- 4 Bk 1 -2.431053516586256e+00 -2.431053516591353e+00 5.09681e-12 1.02811e-11 2 2.832951615532161e+01 2.832951615532091e+01 6.99885e-13 8.27782e-13 3 2.015202385058664e+01 2.015202385058049e+01 6.14975e-12 2.02327e-11 ----------------------------------------------------------------------------------------------------- 5 Bk 1 -1.538295601949041e+01 -1.538295601949044e+01 3.55271e-14 1.50546e-11 2 -2.167204720456401e+01 -2.167204720456189e+01 2.11742e-12 2.76827e-11 3 -1.479958180329761e+01 -1.479958180330129e+01 3.67884e-12 2.43308e-11 ----------------------------------------------------------------------------------------------------- 6 Bk 1 1.040712269487575e+01 1.040712269487558e+01 1.70530e-13 1.31235e-10 * 2 2.857269218874091e+01 2.857269218874072e+01 1.84741e-13 1.35962e-11 3 -1.848913353397809e+01 -1.848913353397623e+01 1.86873e-12 2.35296e-11 ----------------------------------------------------------------------------------------------------- 7 Bk 1 1.311080035987930e+01 1.311080035988355e+01 4.25615e-12 6.32205e-12 2 -1.733453081029591e+01 -1.733453081029522e+01 6.89226e-13 1.87832e-11 3 2.887637432129542e+01 2.887637432129705e+01 1.63070e-12 5.97318e-11 ----------------------------------------------------------------------------------------------------- 8 Bk 1 9.341725698431006e+00 9.341725698429570e+00 1.43530e-12 2.96474e-12 2 1.071921220342334e+01 1.071921220342613e+01 2.79243e-12 3.85025e-11 3 7.009217535588223e+00 7.009217535578711e+00 9.51239e-12 1.30376e-11 ----------------------------------------------------------------------------------------------------- 9 Bk 1 1.636550002090949e+00 1.636550002093097e+00 2.14806e-12 6.92069e-12 2 2.682603623482240e-01 2.682603623526110e-01 4.38699e-12 1.02693e-11 3 6.476563277573442e-01 6.476563277586335e-01 1.28930e-12 1.38739e-11 ----------------------------------------------------------------------------------------------------- 10 Bk 1 -1.682837725029267e+01 -1.682837725029437e+01 1.69820e-12 1.76712e-11 2 2.150609683518963e+00 2.150609683519735e+00 7.71827e-13 6.50457e-12 3 -1.320352303610526e+01 -1.320352303610445e+01 8.06466e-13 1.58789e-11 ----------------------------------------------------------------------------------------------------- 11 Bk 1 -8.331799153590714e+00 -8.331799153594103e+00 3.38929e-12 8.50875e-12 2 -2.185236571854890e+00 -2.185236571860641e+00 5.75096e-12 1.19118e-11 3 -1.407071557039254e+01 -1.407071557039160e+01 9.36140e-13 1.76925e-12 ----------------------------------------------------------------------------------------------------- 12 Bk 1 -9.570598824869229e-02 -9.570598825569246e-02 7.00016e-12 4.63626e-11 2 -1.743288765594685e+00 -1.743288765597789e+00 3.10374e-12 4.98956e-12 3 -1.500736491561117e+00 -1.500736491560737e+00 3.79696e-13 3.25078e-11 ----------------------------------------------------------------------------------------------------- 13 Bk 1 -1.354428008366804e+00 -1.354428008362496e+00 4.30767e-12 3.02012e-11 2 -7.953351502795680e+00 -7.953351502792701e+00 2.97895e-12 4.00657e-12 3 -1.373704032816857e+00 -1.373704032819288e+00 2.43050e-12 2.97016e-11 ----------------------------------------------------------------------------------------------------- 14 Bk 1 7.595717780404115e+00 7.595717780405224e+00 1.10933e-12 2.88889e-11 2 2.434540659443895e+00 2.434540659428935e+00 1.49600e-11 1.67151e-11 3 -4.497060707829861e+00 -4.497060707829149e+00 7.11431e-13 5.81837e-11 ----------------------------------------------------------------------------------------------------- 15 Bk 1 4.736309503745253e+00 4.736309503749743e+00 4.48974e-12 4.60432e-12 2 2.213731701553282e+00 2.213731701558357e+00 5.07505e-12 8.55360e-12 3 -4.615358350107435e+00 -4.615358350109381e+00 1.94600e-12 3.24807e-12 ----------------------------------------------------------------------------------------------------- 16 Bk 1 1.254091691884253e+01 1.254091691884383e+01 1.29319e-12 3.88880e-11 2 3.321102121868785e+00 3.321102121867304e+00 1.48104e-12 8.55138e-12 3 1.940277263641701e+01 1.940277263641134e+01 5.67368e-12 4.32543e-11 ----------------------------------------------------------------------------------------------------- 17 Bk 1 -2.157801768776459e+00 -2.157801768769590e+00 6.86828e-12 2.40061e-11 2 -2.913860096502921e+00 -2.913860096509142e+00 6.22080e-12 4.27947e-11 3 6.744838483921628e+00 6.744838483920137e+00 1.49036e-12 1.58931e-11 ----------------------------------------------------------------------------------------------------- 18 Bk 1 -1.182715538206880e+01 -1.182715538206602e+01 2.77289e-12 6.05258e-11 2 2.043186370688528e+01 2.043186370688574e+01 4.51195e-13 7.46567e-11 3 1.087873242763551e+01 1.087873242763718e+01 1.66267e-12 1.34488e-11 ----------------------------------------------------------------------------------------------------- 19 Bk 1 -5.666918624755096e+00 -5.666918624747216e+00 7.88081e-12 1.58558e-11 2 -1.080916245705477e+00 -1.080916245710240e+00 4.76308e-12 1.31107e-10 * 3 7.706465501044609e+00 7.706465501045530e+00 9.21041e-13 4.97558e-12 ----------------------------------------------------------------------------------------------------- 20 Bk 1 -1.492028893248856e+01 -1.492028893248267e+01 5.88685e-12 3.22888e-11 2 -3.321104938370355e+01 -3.321104938370247e+01 1.08002e-12 8.56943e-10 * 3 1.864743257462317e+01 1.864743257461499e+01 8.18190e-12 3.26139e-11 ----------------------------------------------------------------------------------------------------- 21 Bk 1 1.474009538826152e+01 1.474009538825514e+01 6.38067e-12 1.30314e-11 2 -6.691196130941338e+00 -6.691196130938973e+00 2.36522e-12 5.43743e-12 3 -4.142061919387952e+00 -4.142061919391339e+00 3.38751e-12 2.77600e-11 ----------------------------------------------------------------------------------------------------- 22 Bk 1 2.095006811890963e+00 2.095006811891102e+00 1.38556e-13 3.62861e-11 2 -5.250394754029156e+00 -5.250394754033662e+00 4.50662e-12 4.87965e-12 3 -8.828201244191845e+00 -8.828201244194210e+00 2.36433e-12 2.76863e-11 ----------------------------------------------------------------------------------------------------- 23 Bk 1 -5.981152946698234e-01 -5.981152946695102e-01 3.13194e-13 1.26774e-11 2 -3.086893791093404e-01 -3.086893791086668e-01 6.73517e-13 2.79881e-11 3 9.437320009562743e-01 9.437320009651576e-01 8.88334e-12 1.68200e-11 ----------------------------------------------------------------------------------------------------- 24 Bk 1 -1.185373227044391e+01 -1.185373227044584e+01 1.93445e-12 4.78266e-11 2 -7.956126252171581e+00 -7.956126252161874e+00 9.70690e-12 6.62572e-11 3 4.355041913365413e+00 4.355041913362131e+00 3.28182e-12 2.16946e-11 ----------------------------------------------------------------------------------------------------- 25 Bk 1 -9.148485638922180e+00 -9.148485638940201e+00 1.80211e-11 2.56684e-11 2 7.745372880040005e+00 7.745372880040845e+00 8.40217e-13 2.31353e-11 3 -4.368115728242575e+01 -4.368115728243373e+01 7.97939e-12 7.07345e-11 ----------------------------------------------------------------------------------------------------- 26 Bk 1 -5.568872648731346e+00 -5.568872648732071e+00 7.25642e-13 3.29425e-11 2 5.738677137467845e+00 5.738677137469828e+00 1.98241e-12 4.28813e-12 3 6.985777455036891e+00 6.985777455036119e+00 7.71827e-13 2.89520e-11 ----------------------------------------------------------------------------------------------------- 27 Bk 1 4.272092253864936e+01 4.272092253865070e+01 1.33582e-12 3.59108e-11 2 2.505281929068053e+00 2.505281929069130e+00 1.07736e-12 2.96949e-11 3 1.117417160633342e+01 1.117417160632762e+01 5.79981e-12 1.35945e-11 ----------------------------------------------------------------------------------------------------- 28 Bk 1 -1.406946397341426e+01 -1.406946397341217e+01 2.08900e-12 1.08829e-10 * 2 2.235408410119208e+01 2.235408410119479e+01 2.70717e-12 4.34959e-11 3 8.989471199869230e+00 8.989471199860976e+00 8.25473e-12 2.25597e-12 ----------------------------------------------------------------------------------------------------- 29 Bk 1 1.026950107681998e+01 1.026950107682089e+01 9.11271e-13 1.66054e-11 2 -4.086644532680030e+00 -4.086644532680094e+00 6.39488e-14 4.64464e-11 3 1.473002538686437e+01 1.473002538687983e+01 1.54614e-11 2.82334e-11 ----------------------------------------------------------------------------------------------------- 30 Bk 1 -2.067647722585917e-01 -2.067647722592955e-01 7.03770e-13 2.89405e-11 2 -3.063694739067943e-02 -3.063694738916697e-02 1.51246e-12 3.89211e-11 3 -1.359055499160334e+00 -1.359055499165353e+00 5.01954e-12 7.35034e-12 ----------------------------------------------------------------------------------------------------- 31 Bk 1 6.861467532515612e+00 6.861467532517455e+00 1.84297e-12 8.32046e-12 2 1.083237404005700e+01 1.083237404005718e+01 1.81188e-13 4.52367e-11 3 2.777102217489247e+00 2.777102217488455e+00 7.91367e-13 1.22395e-11 ----------------------------------------------------------------------------------------------------- 32 Bk 1 -1.888765280408151e+00 -1.888765280406427e+00 1.72395e-12 1.68836e-11 2 -2.259674678167294e+00 -2.259674678171289e+00 3.99458e-12 1.43339e-11 3 -1.001640918037377e+00 -1.001640918035864e+00 1.51235e-12 1.76743e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 7.31424e-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 = Br | a0 = 3.30063343048 | (Configuration in file "config-Br.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Br 1 1.042700085171648e+00 1.042700085169940e+00 1.70863e-12 1.73650e-11 2 2.451073521382170e+00 2.451073521381799e+00 3.71259e-13 5.19407e-12 3 1.863337964869887e+00 1.863337964870744e+00 8.56870e-13 9.79949e-12 ----------------------------------------------------------------------------------------------------- 2 Br 1 2.986397782561368e+01 2.986397782561114e+01 2.53664e-12 1.20401e-11 2 -2.143235855647697e+01 -2.143235855647796e+01 9.91207e-13 4.90985e-12 3 -2.557987645790201e+01 -2.557987645789546e+01 6.55831e-12 1.10845e-11 ----------------------------------------------------------------------------------------------------- 3 Br 1 -1.762163227398834e+02 -1.762163227398831e+02 2.55795e-13 3.67493e-11 2 -6.567272040708193e+01 -6.567272040708826e+01 6.33804e-12 1.21503e-11 3 1.298593750657078e+02 1.298593750657170e+02 9.15179e-12 6.10214e-11 ----------------------------------------------------------------------------------------------------- 4 Br 1 -5.324151944112905e+01 -5.324151944113278e+01 3.73035e-12 7.84439e-12 2 -5.261936901544323e+01 -5.261936901544348e+01 2.55795e-13 1.03029e-11 3 1.065828318520470e+01 1.065828318520694e+01 2.24176e-12 9.83214e-12 ----------------------------------------------------------------------------------------------------- 5 Br 1 1.391724029677545e+02 1.391724029677450e+02 9.52127e-12 1.74225e-11 2 -8.060520647212259e+00 -8.060520647214524e+00 2.26485e-12 8.32401e-12 3 -1.317477478529587e+02 -1.317477478529622e+02 3.49587e-12 5.67013e-11 ----------------------------------------------------------------------------------------------------- 6 Br 1 -3.862106555030612e+00 -3.862106555031836e+00 1.22435e-12 7.08855e-12 2 -3.687913012480945e+01 -3.687913012481133e+01 1.88294e-12 1.51559e-11 3 -3.612991322352168e+01 -3.612991322352010e+01 1.57740e-12 1.19300e-11 ----------------------------------------------------------------------------------------------------- 7 Br 1 1.692631712261493e+00 1.692631712264703e+00 3.21032e-12 2.61369e-12 2 -6.115147878689831e+00 -6.115147878690415e+00 5.84421e-13 3.23919e-12 3 -2.038956883728555e+00 -2.038956883728450e+00 1.05249e-13 2.60236e-11 ----------------------------------------------------------------------------------------------------- 8 Br 1 1.321945398834063e+02 1.321945398833897e+02 1.65983e-11 7.06848e-11 2 2.300699259018788e+01 2.300699259019443e+01 6.55120e-12 1.86162e-11 3 -1.136677301450539e+02 -1.136677301450525e+02 1.40687e-12 1.54614e-11 ----------------------------------------------------------------------------------------------------- 9 Br 1 -6.262431398283675e+01 -6.262431398284368e+01 6.92779e-12 2.82014e-11 2 6.021168205924254e+01 6.021168205924184e+01 6.96332e-13 6.75016e-12 3 -5.475783873914109e+01 -5.475783873914700e+01 5.91172e-12 3.19247e-11 ----------------------------------------------------------------------------------------------------- 10 Br 1 -8.113044584494969e+01 -8.113044584495293e+01 3.24007e-12 1.04308e-11 2 5.576003760340603e+01 5.576003760340243e+01 3.59535e-12 2.38813e-11 3 -4.937252925745283e+01 -4.937252925745474e+01 1.91136e-12 1.62004e-11 ----------------------------------------------------------------------------------------------------- 11 Br 1 3.770123454349422e+01 3.770123454349569e+01 1.46372e-12 2.55795e-11 2 1.477399427864582e+01 1.477399427864569e+01 1.24345e-13 3.27951e-11 3 5.333525232168989e+01 5.333525232168727e+01 2.62190e-12 1.04734e-11 ----------------------------------------------------------------------------------------------------- 12 Br 1 2.506306854565222e+00 2.506306854559218e+00 6.00364e-12 8.43672e-11 2 2.331105429505413e+02 2.331105429504815e+02 5.98561e-11 3.94095e-10 * 3 -2.587905806211396e+02 -2.587905806211248e+02 1.47793e-11 2.67733e-11 ----------------------------------------------------------------------------------------------------- 13 Br 1 3.664426446831760e+01 3.664426446831484e+01 2.76401e-12 2.59988e-11 2 -5.518600417367767e+01 -5.518600417368290e+01 5.22959e-12 4.49134e-11 3 -1.974202486243417e+01 -1.974202486243435e+01 1.81188e-13 1.39551e-11 ----------------------------------------------------------------------------------------------------- 14 Br 1 1.233196067548325e+01 1.233196067548410e+01 8.45546e-13 1.08127e-11 2 1.581887357232058e+01 1.581887357232326e+01 2.67875e-12 6.95444e-12 3 -7.441717001399510e+00 -7.441717001399044e+00 4.65405e-13 7.38467e-11 ----------------------------------------------------------------------------------------------------- 15 Br 1 -6.534837183259220e-01 -6.534837183237332e-01 2.18880e-12 5.61329e-12 2 3.566818574244137e+01 3.566818574244536e+01 3.98614e-12 5.39302e-12 3 4.834565565591136e+01 4.834565565591024e+01 1.12266e-12 6.17462e-12 ----------------------------------------------------------------------------------------------------- 16 Br 1 6.555709924004381e+01 6.555709924006193e+01 1.81188e-11 2.92317e-11 2 2.255596739370150e+00 2.255596739371635e+00 1.48503e-12 5.00311e-12 3 2.740401710342528e+01 2.740401710342979e+01 4.51550e-12 2.01794e-12 ----------------------------------------------------------------------------------------------------- 17 Br 1 -1.911361931767878e+00 -1.911361931767239e+00 6.38822e-13 3.01750e-11 2 2.661362728391347e+00 2.661362728390102e+00 1.24523e-12 1.36997e-11 3 -1.377346401601217e+01 -1.377346401601553e+01 3.35909e-12 8.44480e-12 ----------------------------------------------------------------------------------------------------- 18 Br 1 -8.803699919989890e+01 -8.803699919990288e+01 3.97904e-12 3.00417e-11 2 -3.139085212872982e+00 -3.139085212873923e+00 9.40137e-13 6.44258e-11 3 1.158138855754133e+02 1.158138855754303e+02 1.70530e-11 4.66258e-11 ----------------------------------------------------------------------------------------------------- 19 Br 1 1.812020695220884e+02 1.812020695220725e+02 1.58593e-11 1.05445e-11 2 -2.370988702548560e+02 -2.370988702548502e+02 5.79803e-12 1.53790e-10 * 3 7.105965601496460e+00 7.105965601497794e+00 1.33404e-12 1.59108e-11 ----------------------------------------------------------------------------------------------------- 20 Br 1 -1.914397353536230e+02 -1.914397353536113e+02 1.17097e-11 7.95808e-12 2 2.045386963764431e+02 2.045386963764632e+02 2.00657e-11 1.46457e-10 * 3 -1.495675673074203e+00 -1.495675673080447e+00 6.24345e-12 3.79330e-11 ----------------------------------------------------------------------------------------------------- 21 Br 1 -8.739958585855489e+01 -8.739958585855639e+01 1.50635e-12 2.38032e-11 2 -1.615601805324629e+02 -1.615601805324701e+02 7.16227e-12 1.65699e-11 3 -9.817916624020528e+01 -9.817916624020863e+01 3.35376e-12 1.39352e-10 * ----------------------------------------------------------------------------------------------------- 22 Br 1 8.605385827565188e+01 8.605385827563649e+01 1.53904e-11 1.59446e-11 2 8.221262845809242e+01 8.221262845808897e+01 3.45324e-12 2.11173e-11 3 -6.020387208346081e+01 -6.020387208345773e+01 3.07665e-12 1.28395e-11 ----------------------------------------------------------------------------------------------------- 23 Br 1 4.761132474432743e+01 4.761132474432758e+01 1.42109e-13 1.38698e-11 2 -5.031868289908525e+01 -5.031868289908058e+01 4.66827e-12 3.31752e-11 3 7.144874853459203e+01 7.144874853461491e+01 2.28795e-11 3.30118e-11 ----------------------------------------------------------------------------------------------------- 24 Br 1 -4.405193330259728e+01 -4.405193330259932e+01 2.03926e-12 6.25988e-12 2 9.694148487248542e+01 9.694148487249032e+01 4.90274e-12 1.17097e-11 3 1.045429181232866e+02 1.045429181233210e+02 3.44045e-11 7.68239e-11 ----------------------------------------------------------------------------------------------------- 25 Br 1 -1.992031492368580e+01 -1.992031492370425e+01 1.84492e-11 8.61071e-11 2 -2.356271610252566e+02 -2.356271610253332e+02 7.65965e-11 2.25072e-10 * 3 2.334210022281386e+02 2.334210022281383e+02 2.27374e-13 5.85203e-11 ----------------------------------------------------------------------------------------------------- 26 Br 1 -1.430083059815884e+01 -1.430083059815605e+01 2.79243e-12 3.08535e-11 2 -4.160925700264176e+00 -4.160925700267313e+00 3.13705e-12 2.08331e-11 3 3.373550898325496e+01 3.373550898325539e+01 4.26326e-13 6.92779e-12 ----------------------------------------------------------------------------------------------------- 27 Br 1 7.248398622276270e+01 7.248398622276518e+01 2.48690e-12 2.10179e-11 2 2.160599056102995e+00 2.160599056103791e+00 7.96252e-13 2.08416e-11 3 1.108678946205712e+01 1.108678946205506e+01 2.05524e-12 1.34630e-11 ----------------------------------------------------------------------------------------------------- 28 Br 1 -2.509340068207424e+01 -2.509340068207313e+01 1.11200e-12 5.52802e-12 2 3.987114530562005e+01 3.987114530562167e+01 1.62004e-12 6.70397e-11 3 1.288077483004718e+00 1.288077483005851e+00 1.13309e-12 5.79488e-11 ----------------------------------------------------------------------------------------------------- 29 Br 1 8.686620749279847e+00 8.686620749281804e+00 1.95755e-12 8.69882e-12 2 6.124178228190240e+01 6.124178228189132e+01 1.10774e-11 2.81588e-11 3 1.832398352193267e+01 1.832398352193743e+01 4.75708e-12 2.18812e-11 ----------------------------------------------------------------------------------------------------- 30 Br 1 1.208824504314725e+01 1.208824504314772e+01 4.72511e-13 2.61959e-11 2 -1.317511706590463e+00 -1.317511706589306e+00 1.15730e-12 4.56279e-12 3 -1.989267215446531e+01 -1.989267215446577e+01 4.58300e-13 1.08528e-10 * ----------------------------------------------------------------------------------------------------- 31 Br 1 3.968782803939410e+00 3.968782803940135e+00 7.24754e-13 7.71561e-12 2 9.961305972566498e+00 9.961305972564229e+00 2.26841e-12 3.95417e-12 3 1.243833480704284e+01 1.243833480704428e+01 1.44063e-12 1.40954e-11 ----------------------------------------------------------------------------------------------------- 32 Br 1 -2.091965148479248e+01 -2.091965148479367e+01 1.19016e-12 6.65068e-12 2 -3.458315974362410e+00 -3.458315974362530e+00 1.19460e-13 9.19220e-12 3 1.214262959492155e+01 1.214262959492187e+01 3.23297e-13 1.91935e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 4.17433e-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 = 2.09040355682 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -6.092660340690209e+00 -6.092660340672417e+00 1.77920e-11 1.88713e-09 2 -1.024461135100981e+01 -1.024461135086242e+01 1.47388e-10 7.89461e-10 3 1.094650391809015e+01 1.094650391812019e+01 3.00364e-11 2.12417e-09 ----------------------------------------------------------------------------------------------------- 2 C 1 1.115405329208347e+04 1.115405329208303e+04 4.43833e-10 5.47880e-09 2 -1.711885974047934e+04 -1.711885974048102e+04 1.68438e-09 2.35741e-09 3 4.312431968166882e+03 4.312431968166983e+03 1.00954e-10 1.04046e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.276716177505029e+02 -1.276716177503259e+02 1.76996e-10 4.20954e-10 2 -7.611183273550887e+01 -7.611183273567342e+01 1.64547e-10 2.21385e-09 3 -1.995437964773325e+02 -1.995437964775818e+02 2.49230e-10 3.15933e-08 * ----------------------------------------------------------------------------------------------------- 4 C 1 -1.262225222537249e+03 -1.262225222537157e+03 9.18590e-11 3.64480e-10 2 -2.685423464854690e+01 -2.685423464848769e+01 5.92060e-11 3.69475e-10 3 1.415043438917916e+03 1.415043438918297e+03 3.80624e-10 1.53136e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 -8.678991717753297e+01 -8.678991717778030e+01 2.47326e-10 1.22272e-08 * 2 -8.701192349646144e+00 -8.701192349570203e+00 7.59410e-11 9.95097e-10 3 -6.097576482819173e+01 -6.097576482825674e+01 6.50147e-11 2.66382e-10 ----------------------------------------------------------------------------------------------------- 6 C 1 8.418465786631648e+02 8.418465786633470e+02 1.82240e-10 1.65039e-09 2 1.256939388235516e+03 1.256939388235469e+03 4.75211e-11 1.22350e-09 3 -2.070952060472277e+03 -2.070952060473232e+03 9.54515e-10 2.84081e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 -2.058065372511941e+03 -2.058065372512601e+03 6.59384e-10 9.21318e-10 2 -5.195018698964884e+03 -5.195018698965136e+03 2.51930e-10 2.12185e-09 3 -2.651462633986221e+03 -2.651462633986068e+03 1.52795e-10 3.60205e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.927140322125502e+03 -1.927140322126531e+03 1.02932e-09 1.12834e-08 * 2 -2.482975275110652e+03 -2.482975275110688e+03 3.59250e-11 2.29102e-09 3 -4.176718661724561e+03 -4.176718661724186e+03 3.74712e-10 7.88259e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 -9.803582208189629e+03 -9.803582208188363e+03 1.26602e-09 2.58842e-09 2 1.722151939457551e+04 1.722151939458151e+04 5.99903e-09 8.99672e-09 3 -5.704889789168442e+03 -5.704889789168618e+03 1.76442e-10 8.92214e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 -3.776280231086606e+01 -3.776280231116268e+01 2.96623e-10 1.84684e-09 2 9.214276577193638e+01 9.214276577228820e+01 3.51818e-10 1.56342e-09 3 -3.731927400199918e+01 -3.731927400211492e+01 1.15740e-10 2.10339e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 6.843508535269022e+01 6.843508535380154e+01 1.11132e-09 3.15997e-09 2 -1.348119220799719e+03 -1.348119220799369e+03 3.50610e-10 3.86058e-09 3 -1.384165000633327e+03 -1.384165000633079e+03 2.48292e-10 2.41903e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -2.538223041582615e+02 -2.538223041580369e+02 2.24645e-10 1.73497e-09 2 1.065940351176930e+02 1.065940351180628e+02 3.69795e-10 1.39572e-09 3 -4.261833294443822e+01 -4.261833294447626e+01 3.80425e-11 2.25805e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 -3.545455734204093e+02 -3.545455734202858e+02 1.23521e-10 1.89686e-09 2 -1.502663226325917e+02 -1.502663226339099e+02 1.31820e-09 3.77830e-09 3 -2.409233952968345e+02 -2.409233952966689e+02 1.65642e-10 1.58641e-09 ----------------------------------------------------------------------------------------------------- 14 C 1 -2.340503230256454e+02 -2.340503230256595e+02 1.40687e-11 2.98570e-09 2 5.037272260975341e+03 5.037272260975742e+03 4.01087e-10 3.33057e-09 3 -4.863717711245176e+03 -4.863717711245530e+03 3.53793e-10 3.97540e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 5.650320994713657e+02 5.650320994714355e+02 6.98037e-11 3.11252e-09 2 -5.446664524418793e+03 -5.446664524418027e+03 7.65795e-10 3.29965e-09 3 4.457372282055168e+03 4.457372282055874e+03 7.05768e-10 9.45147e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.842187274152373e+03 -4.842187274151385e+03 9.87711e-10 1.49030e-08 * 2 1.572394276422225e+03 1.572394276424024e+03 1.79944e-09 3.06659e-09 3 -3.627397816061431e+03 -3.627397816061693e+03 2.62389e-10 2.33676e-08 * ----------------------------------------------------------------------------------------------------- 17 C 1 -7.414159538806392e+01 -7.414159538796534e+01 9.85807e-11 8.34916e-10 2 -8.513105226703713e+01 -8.513105226699470e+01 4.24336e-11 1.59868e-09 3 -3.892220704084388e+01 -3.892220704065362e+01 1.90262e-10 3.79138e-10 ----------------------------------------------------------------------------------------------------- 18 C 1 1.551130355246602e+03 1.551130355246687e+03 8.54925e-11 1.54455e-09 2 -1.019935076276963e+03 -1.019935076277331e+03 3.67208e-10 2.62548e-09 3 -8.548570107435303e+02 -8.548570107428678e+02 6.62453e-10 1.09225e-08 * ----------------------------------------------------------------------------------------------------- 19 C 1 -1.542475244589285e+02 -1.542475244588992e+02 2.92459e-11 7.26629e-10 2 -1.191126801149354e+02 -1.191126801157524e+02 8.16996e-10 9.82055e-10 3 2.517164967048791e+02 2.517164967050352e+02 1.56035e-10 6.04615e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -3.053259959898461e+03 -3.053259959897478e+03 9.83619e-10 1.97588e-09 2 -2.881727661668215e+03 -2.881727661667659e+03 5.56611e-10 6.49743e-09 3 4.634553659434474e+03 4.634553659434844e+03 3.70164e-10 3.46881e-09 ----------------------------------------------------------------------------------------------------- 21 C 1 6.065469137576844e+02 6.065469137572487e+02 4.35648e-10 2.84126e-09 2 -4.442141547939044e+02 -4.442141547936889e+02 2.15493e-10 2.64680e-09 3 -3.368121373648871e+02 -3.368121373650596e+02 1.72520e-10 1.75766e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 2.676691076829844e+03 2.676691076830225e+03 3.80624e-10 2.04363e-09 2 3.356896789265439e+03 3.356896789265415e+03 2.41016e-11 1.04910e-09 3 5.143077319234894e+03 5.143077319235111e+03 2.16460e-10 6.37920e-09 ----------------------------------------------------------------------------------------------------- 23 C 1 1.565166927563642e+02 1.565166927565216e+02 1.57456e-10 2.41107e-09 2 -3.522684245933495e+01 -3.522684245949488e+01 1.59929e-10 1.11509e-09 3 1.070255370975730e+02 1.070255370976990e+02 1.25993e-10 2.03106e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 -1.292003105513380e+02 -1.292003105512779e+02 6.01119e-11 5.52461e-10 2 -3.520898679262621e+03 -3.520898679262487e+03 1.34150e-10 4.67207e-09 3 3.365901428137139e+03 3.365901428137198e+03 5.86624e-11 1.77392e-08 * ----------------------------------------------------------------------------------------------------- 25 C 1 4.002383342999991e+02 4.002383342999996e+02 5.11591e-13 2.33689e-09 2 4.047866740422949e+03 4.047866740422607e+03 3.41970e-10 4.09182e-09 3 -4.587962993628490e+03 -4.587962993627530e+03 9.60426e-10 5.35692e-10 ----------------------------------------------------------------------------------------------------- 26 C 1 -5.198789931425148e+02 -5.198789931421215e+02 3.93243e-10 4.28971e-08 * 2 1.180688007943231e+03 1.180688007943224e+03 6.82121e-12 2.65120e-08 * 3 1.720691583047117e+03 1.720691583046951e+03 1.66665e-10 4.85329e-09 ----------------------------------------------------------------------------------------------------- 27 C 1 8.823027238989821e+02 8.823027238988445e+02 1.37561e-10 2.37901e-09 2 -2.180289874980874e+02 -2.180289874982173e+02 1.29916e-10 4.86904e-09 3 9.204807109029972e+02 9.204807109028735e+02 1.23691e-10 2.79431e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.602728654856297e+02 -2.602728654857167e+02 8.70273e-11 2.70876e-09 2 6.181757313883144e+02 6.181757313866881e+02 1.62629e-09 3.24212e-09 3 -3.264043686878651e+01 -3.264043686900786e+01 2.21355e-10 4.78906e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 2.536291838989237e+02 2.536291838996979e+02 7.74236e-10 2.83296e-09 2 6.187274427711680e+03 6.187274427710987e+03 6.93035e-10 1.29876e-09 3 1.551168314298944e+02 1.551168314303707e+02 4.76234e-10 7.88401e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 5.645802263046786e+03 5.645802263046436e+03 3.50155e-10 3.40697e-09 2 -9.420871695373412e+02 -9.420871695370727e+02 2.68528e-10 3.36127e-09 3 3.580005533592524e+03 3.580005533591802e+03 7.21684e-10 1.57934e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 7.129463230643073e+02 7.129463230636026e+02 7.04745e-10 3.98688e-09 2 2.951791975022553e+02 2.951791975023082e+02 5.29212e-11 4.86909e-09 3 3.857644419130683e+02 3.857644419128695e+02 1.98725e-10 1.44985e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.302340757446490e+02 -3.302340757459123e+02 1.26334e-09 2.12322e-09 2 1.572349420370399e+02 1.572349420371463e+02 1.06354e-10 2.15698e-09 3 4.517512879341576e+02 4.517512879336761e+02 4.81521e-10 2.91379e-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 dicontinuities. Maximum error obtained for particle = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 1.62390e-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 = 4.84091567993 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -8.693383796140221e-02 -8.693383796071084e-02 6.91364e-13 1.62886e-12 2 6.968864353188478e-03 6.968864352807092e-03 3.81387e-13 1.25311e-11 * 3 -1.289423266221278e-01 -1.289423266222016e-01 7.38853e-14 1.04972e-13 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.932472198878037e+00 -1.932472198877627e+00 4.10560e-13 9.96980e-13 2 -6.484260673145196e-01 -6.484260673144725e-01 4.70735e-14 1.05360e-13 3 -5.943668348714833e-01 -5.943668348715088e-01 2.54241e-14 1.66422e-13 ----------------------------------------------------------------------------------------------------- 3 Ca 1 -3.042975698453106e+00 -3.042975698453006e+00 9.99201e-14 4.49418e-13 2 -1.299000336786250e+00 -1.299000336786250e+00 0.00000e+00 1.20171e-12 3 2.870206578943270e+00 2.870206578943336e+00 6.66134e-14 1.44196e-12 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.121352819465516e+00 -1.121352819465531e+00 1.46549e-14 2.56462e-13 2 9.626628718060887e-01 9.626628718061305e-01 4.18554e-14 3.95017e-13 3 -1.559827676963100e+00 -1.559827676963050e+00 4.92939e-14 5.61995e-13 ----------------------------------------------------------------------------------------------------- 5 Ca 1 3.023772176640787e+00 3.023772176640891e+00 1.04361e-13 5.12834e-12 2 -4.601637967902831e-01 -4.601637967903824e-01 9.93650e-14 2.59931e-12 3 -2.428974298819702e+00 -2.428974298819634e+00 6.75016e-14 4.13403e-12 ----------------------------------------------------------------------------------------------------- 6 Ca 1 3.254786120621948e-02 3.254786120619559e-02 2.38906e-14 5.77177e-14 2 -3.357360466744770e-02 -3.357360466727916e-02 1.68539e-13 3.86706e-12 3 1.998609207755616e-01 1.998609207755679e-01 6.30052e-15 2.01236e-12 ----------------------------------------------------------------------------------------------------- 7 Ca 1 -1.914242863408702e-01 -1.914242863408584e-01 1.18516e-14 1.65920e-11 * 2 -4.154992653308717e-01 -4.154992653310866e-01 2.14939e-13 1.02024e-12 3 -4.125507096436976e-01 -4.125507096434574e-01 2.40252e-13 4.51028e-13 ----------------------------------------------------------------------------------------------------- 8 Ca 1 1.086912783853822e+00 1.086912783853487e+00 3.34843e-13 9.00613e-13 2 1.578650729128855e-01 1.578650729128647e-01 2.07612e-14 1.23948e-12 3 -6.806381698355999e-01 -6.806381698351460e-01 4.53859e-13 7.13196e-12 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -2.140395019219924e-01 -2.140395019221495e-01 1.57097e-13 1.74294e-12 2 -7.560877107200202e-01 -7.560877107201163e-01 9.60343e-14 2.85683e-12 3 -1.969644820111243e-01 -1.969644820112897e-01 1.65423e-13 9.38111e-13 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -2.551034431677127e-01 -2.551034431671475e-01 5.65215e-13 7.67664e-13 2 8.365937674374012e-01 8.365937674372316e-01 1.69642e-13 1.56908e-12 3 -2.000960763856803e-01 -2.000960763852039e-01 4.76424e-13 1.79481e-12 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -2.370730871150958e+00 -2.370730871151561e+00 6.03073e-13 8.51497e-12 2 -1.052259882086621e+00 -1.052259882086175e+00 4.45421e-13 1.91314e-12 3 -1.647819355118486e+00 -1.647819355118586e+00 1.00142e-13 2.03459e-12 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.717706127641049e-01 1.717706127640977e-01 7.10543e-15 6.57949e-12 2 2.096871546701455e+00 2.096871546701939e+00 4.84501e-13 1.88871e-12 3 -1.668808703655833e+00 -1.668808703655899e+00 6.63913e-14 5.03819e-13 ----------------------------------------------------------------------------------------------------- 13 Ca 1 1.902442295587707e+00 1.902442295587601e+00 1.06581e-13 9.45244e-13 2 1.258108326152983e+00 1.258108326153180e+00 1.96509e-13 2.96652e-13 3 -2.732753394171940e-02 -2.732753394189303e-02 1.73628e-13 8.21850e-13 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.511295130820265e-01 -1.511295130821048e-01 7.82152e-14 2.21978e-12 2 4.581892294202998e-01 4.581892294205653e-01 2.65510e-13 1.79307e-12 3 -5.479669220617805e-01 -5.479669220618528e-01 7.22755e-14 5.95268e-12 ----------------------------------------------------------------------------------------------------- 15 Ca 1 -1.784484237077449e-01 -1.784484237085042e-01 7.59309e-13 2.98581e-12 2 -5.194162276145384e-01 -5.194162276147094e-01 1.70974e-13 5.66214e-13 3 5.804272416918905e-01 5.804272416926390e-01 7.48512e-13 3.88867e-12 ----------------------------------------------------------------------------------------------------- 16 Ca 1 1.804877881441152e+00 1.804877881440893e+00 2.59792e-13 2.86771e-12 2 1.326959263749854e+00 1.326959263749917e+00 6.30607e-14 1.39400e-12 3 -1.594328392180536e+00 -1.594328392180553e+00 1.64313e-14 5.52447e-13 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -1.644915982329381e+00 -1.644915982329666e+00 2.85327e-13 8.14904e-13 2 -1.968758546054755e+00 -1.968758546055500e+00 7.44738e-13 1.27809e-12 3 3.869156258851200e-01 3.869156258850837e-01 3.63598e-14 2.28906e-12 ----------------------------------------------------------------------------------------------------- 18 Ca 1 1.913720024423472e+00 1.913720024422952e+00 5.20028e-13 2.98539e-12 2 2.922882311780072e+00 2.922882311779862e+00 2.10498e-13 6.53166e-12 3 7.566191801228439e-01 7.566191801234177e-01 5.73763e-13 4.51583e-12 ----------------------------------------------------------------------------------------------------- 19 Ca 1 -5.065712479697349e-01 -5.065712479695618e-01 1.73084e-13 4.55525e-13 2 -6.564264528433188e-01 -6.564264528433859e-01 6.70575e-14 1.93567e-12 3 1.158460219319365e+00 1.158460219319434e+00 6.92779e-14 1.09113e-12 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -1.118118605525157e+00 -1.118118605524551e+00 6.06404e-13 7.48512e-13 2 -8.903052382483317e-01 -8.903052382481689e-01 1.62870e-13 4.63163e-12 3 1.220113289076869e-01 1.220113289074653e-01 2.21614e-13 4.20693e-11 * ----------------------------------------------------------------------------------------------------- 21 Ca 1 1.059637070949117e+00 1.059637070949344e+00 2.26930e-13 1.24389e-12 2 -1.217179851577515e+00 -1.217179851578298e+00 7.83595e-13 2.76645e-12 3 -1.011642480373205e+00 -1.011642480372946e+00 2.59126e-13 2.43827e-12 ----------------------------------------------------------------------------------------------------- 22 Ca 1 3.580943838460213e-01 3.580943838457057e-01 3.15581e-13 2.85771e-12 2 2.956874658490633e-01 2.956874658498903e-01 8.27005e-13 4.69730e-12 3 7.317319706717379e-01 7.317319706715488e-01 1.89071e-13 9.20597e-13 ----------------------------------------------------------------------------------------------------- 23 Ca 1 4.665512149461886e-01 4.665512149462562e-01 6.75571e-14 4.62419e-12 2 -1.977679214269442e-01 -1.977679214276029e-01 6.58640e-13 4.53554e-12 3 9.843444438506427e-02 9.843444438479838e-02 2.65885e-13 4.59147e-13 ----------------------------------------------------------------------------------------------------- 24 Ca 1 -2.854048973700160e-01 -2.854048973696349e-01 3.81084e-13 4.46643e-13 2 1.070383860547131e+00 1.070383860547649e+00 5.18030e-13 2.05125e-12 3 3.966620996844768e-01 3.966620996845584e-01 8.16014e-14 2.32220e-12 ----------------------------------------------------------------------------------------------------- 25 Ca 1 1.176805515139779e-01 1.176805515135656e-01 4.12212e-13 1.38171e-12 2 -2.078221641140361e+00 -2.078221641140352e+00 9.32587e-15 4.58522e-12 3 1.818564401413066e+00 1.818564401412609e+00 4.57634e-13 4.96225e-12 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -3.714378382650780e+00 -3.714378382650944e+00 1.63425e-13 1.19771e-11 2 2.856016688577630e+00 2.856016688576578e+00 1.05205e-12 3.11884e-12 3 1.053283162325880e+00 1.053283162326025e+00 1.44551e-13 1.23257e-12 ----------------------------------------------------------------------------------------------------- 27 Ca 1 1.084522034601978e+00 1.084522034601540e+00 4.38094e-13 4.31633e-12 2 3.878699965800598e-01 3.878699965795979e-01 4.61964e-13 3.25168e-12 3 -1.012707290116729e-01 -1.012707290113604e-01 3.12514e-13 6.71593e-12 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -5.080424728079291e-03 -5.080424727803055e-03 2.76236e-13 3.73104e-12 2 1.576088821224198e-01 1.576088821225122e-01 9.23983e-14 2.35428e-12 3 -5.589490947186870e-02 -5.589490947157558e-02 2.93127e-13 8.59500e-13 ----------------------------------------------------------------------------------------------------- 29 Ca 1 3.127476072283946e+00 3.127476072285262e+00 1.31584e-12 3.69482e-12 2 -3.179129535401187e+00 -3.179129535400799e+00 3.87690e-13 4.76064e-12 3 1.400221277708909e+00 1.400221277709859e+00 9.49907e-13 1.98086e-12 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -1.412762440647676e-01 -1.412762440648492e-01 8.15736e-14 6.74349e-13 2 2.750332128223805e-01 2.750332128219275e-01 4.52971e-13 2.53286e-12 3 -4.439884769202891e-01 -4.439884769206837e-01 3.94573e-13 1.84297e-12 ----------------------------------------------------------------------------------------------------- 31 Ca 1 3.939861744169904e-01 3.939861744167832e-01 2.07112e-13 3.74195e-12 2 -5.818802302245791e-01 -5.818802302247507e-01 1.71529e-13 3.85214e-12 3 4.961258706443900e-01 4.961258706441132e-01 2.76723e-13 2.64494e-12 ----------------------------------------------------------------------------------------------------- 32 Ca 1 4.163652402918003e-01 4.163652402917923e-01 7.99361e-15 8.51208e-13 2 8.843949474146309e-01 8.843949474145526e-01 7.82707e-14 1.46738e-12 3 1.231883755408642e+00 1.231883755409017e+00 3.75699e-13 2.37810e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 5.43727e-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 = 3.96075630188 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -1.215102715840846e-01 -1.215102715840720e-01 1.26288e-14 4.14252e-13 2 -2.937003387758906e-01 -2.937003387758789e-01 1.16573e-14 9.78662e-14 3 -3.709111730938960e-01 -3.709111730939205e-01 2.44804e-14 2.63123e-13 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -1.577065078760114e+00 -1.577065078760210e+00 9.59233e-14 1.19371e-12 2 -2.903265816327146e+00 -2.903265816327471e+00 3.25073e-13 2.02505e-13 3 -3.184391677721972e+00 -3.184391677722056e+00 8.43769e-14 2.14539e-12 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -1.526029902092070e-01 -1.526029902092337e-01 2.67841e-14 8.43881e-13 2 -6.535664429712572e-01 -6.535664429712794e-01 2.22045e-14 1.07470e-13 3 3.539048351254697e-01 3.539048351254774e-01 7.71605e-15 1.44329e-13 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -4.423012030971663e-01 -4.423012030971621e-01 4.16334e-15 1.95344e-13 2 5.614072584655295e-01 5.614072584654883e-01 4.11893e-14 2.92988e-13 3 3.534117894918170e-01 3.534117894917549e-01 6.20615e-14 4.95548e-13 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.139118955154364e-01 1.139118955153832e-01 5.32352e-14 1.36141e-13 2 -1.065850394169726e+00 -1.065850394169666e+00 6.06182e-14 5.92859e-14 3 -1.274356124627798e+00 -1.274356124627777e+00 2.10942e-14 3.66374e-13 ----------------------------------------------------------------------------------------------------- 6 Cd 1 2.297129924627392e-01 2.297129924628237e-01 8.44602e-14 7.41907e-14 2 -1.814397218165440e-01 -1.814397218165372e-01 6.82787e-15 8.35332e-13 3 -4.287655831600842e-02 -4.287655831602289e-02 1.44745e-14 6.42895e-13 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.345318032729836e-01 2.345318032730054e-01 2.17604e-14 3.51386e-13 2 -5.369854153064190e-01 -5.369854153064473e-01 2.83107e-14 2.54019e-13 3 -3.227562127163637e-01 -3.227562127163134e-01 5.02376e-14 4.96159e-13 ----------------------------------------------------------------------------------------------------- 8 Cd 1 8.915425748017890e-01 8.915425748017720e-01 1.69864e-14 3.65707e-13 2 1.365438181428325e+00 1.365438181428273e+00 5.24025e-14 4.21663e-13 3 1.746167539352855e+00 1.746167539352726e+00 1.28786e-13 7.06124e-12 * ----------------------------------------------------------------------------------------------------- 9 Cd 1 -2.272572385512445e-01 -2.272572385512817e-01 3.71647e-14 3.67956e-13 2 -3.467013194088872e-01 -3.467013194088848e-01 2.38698e-15 4.88387e-12 * 3 -1.428681730134777e-01 -1.428681730135440e-01 6.63081e-14 6.90836e-14 ----------------------------------------------------------------------------------------------------- 10 Cd 1 4.599777010957361e-02 4.599777010955763e-02 1.59733e-14 5.24233e-13 2 2.502777001420636e-01 2.502777001421382e-01 7.46070e-14 1.51379e-13 3 -1.461227943306812e-01 -1.461227943306201e-01 6.10900e-14 1.92069e-13 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -8.233076592366522e-01 -8.233076592367553e-01 1.03140e-13 1.22169e-12 2 2.275952101365387e+00 2.275952101365465e+00 7.81597e-14 1.27764e-12 3 2.267240054065524e+00 2.267240054065214e+00 3.10418e-13 1.14708e-12 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -1.955679483525373e-01 -1.955679483525675e-01 3.01426e-14 3.82278e-13 2 1.081454982080846e-01 1.081454982080695e-01 1.51684e-14 3.56562e-13 3 -7.548557682717727e-02 -7.548557682718303e-02 5.75928e-15 3.56312e-13 ----------------------------------------------------------------------------------------------------- 13 Cd 1 1.208260748606913e+00 1.208260748606893e+00 1.97620e-14 1.54765e-13 2 1.116744575670082e+00 1.116744575670624e+00 5.42011e-13 7.63833e-13 3 -3.393053793590634e-01 -3.393053793591918e-01 1.28397e-13 8.98115e-13 ----------------------------------------------------------------------------------------------------- 14 Cd 1 2.475530215565575e-02 2.475530215569546e-02 3.97148e-14 3.43649e-13 2 1.324367141853195e-01 1.324367141852754e-01 4.41036e-14 1.30729e-13 3 -2.033779329865762e-01 -2.033779329865496e-01 2.66731e-14 1.72828e-12 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -3.949784189975289e-02 -3.949784189972946e-02 2.34257e-14 2.78846e-13 2 -2.230465324814912e-01 -2.230465324815160e-01 2.48135e-14 6.36274e-12 * 3 1.234506479453670e-01 1.234506479454952e-01 1.28203e-13 9.20017e-12 * ----------------------------------------------------------------------------------------------------- 16 Cd 1 1.068532313464702e-01 1.068532313465954e-01 1.25178e-13 2.53339e-13 2 4.299020005937713e-02 4.299020005918823e-02 1.88904e-13 7.42059e-13 3 2.113680789953834e-01 2.113680789954867e-01 1.03306e-13 1.63275e-12 ----------------------------------------------------------------------------------------------------- 17 Cd 1 1.326642987858507e-03 1.326642987903707e-03 4.52002e-14 1.10183e-12 2 -7.741366815649159e-03 -7.741366815712854e-03 6.36947e-14 3.73264e-13 3 -1.067925153208334e-02 -1.067925153217641e-02 9.30714e-14 8.25454e-13 ----------------------------------------------------------------------------------------------------- 18 Cd 1 1.432278169115589e-01 1.432278169116014e-01 4.24938e-14 1.09968e-13 2 4.152508630857689e-01 4.152508630858411e-01 7.22200e-14 3.95073e-13 3 -7.548016444185007e-01 -7.548016444185722e-01 7.14984e-14 4.27214e-13 ----------------------------------------------------------------------------------------------------- 19 Cd 1 -1.344205089060529e+00 -1.344205089060415e+00 1.14353e-13 6.37046e-13 2 -1.996417890447963e+00 -1.996417890447923e+00 4.01901e-14 5.58886e-13 3 3.930367163275404e-01 3.930367163277040e-01 1.63536e-13 3.35454e-13 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -1.238697834964283e-01 -1.238697834962449e-01 1.83353e-13 1.06792e-12 2 -1.314709193968766e+00 -1.314709193968783e+00 1.73195e-14 4.28990e-13 3 1.245164080005282e+00 1.245164080005251e+00 3.06422e-14 3.82361e-12 * ----------------------------------------------------------------------------------------------------- 21 Cd 1 -1.144579713443540e+00 -1.144579713443237e+00 3.02869e-13 7.14762e-13 2 -6.459061957975833e-01 -6.459061957974546e-01 1.28786e-13 1.07159e-12 3 -5.982211544639736e-01 -5.982211544638353e-01 1.38334e-13 8.62177e-12 * ----------------------------------------------------------------------------------------------------- 22 Cd 1 6.420471646175496e-01 6.420471646175441e-01 5.55112e-15 1.04272e-12 2 1.057773805029755e+00 1.057773805029616e+00 1.38778e-13 1.02740e-12 3 3.292758078052497e-01 3.292758078052399e-01 9.82547e-15 1.17611e-12 ----------------------------------------------------------------------------------------------------- 23 Cd 1 6.158387859088515e-01 6.158387859086647e-01 1.86851e-13 1.69842e-12 2 -1.113964385048707e-01 -1.113964385049353e-01 6.45595e-14 1.48360e-12 3 6.255289401509433e-01 6.255289401508733e-01 6.99441e-14 1.39622e-12 ----------------------------------------------------------------------------------------------------- 24 Cd 1 1.624258011696140e+00 1.624258011696220e+00 7.94920e-14 1.17373e-12 2 1.205311690316008e+00 1.205311690316128e+00 1.19238e-13 5.75762e-13 3 4.029358589632773e-01 4.029358589631894e-01 8.78742e-14 2.74114e-13 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -2.099403623929114e-01 -2.099403623927967e-01 1.14714e-13 3.47056e-13 2 1.353734780371776e+00 1.353734780371680e+00 9.63674e-14 8.42970e-12 * 3 -1.254322871112552e+00 -1.254322871112489e+00 6.23945e-14 9.47464e-13 ----------------------------------------------------------------------------------------------------- 26 Cd 1 2.994802671817505e-01 2.994802671817917e-01 4.11893e-14 5.91471e-13 2 2.579530347131427e-01 2.579530347131129e-01 2.98095e-14 1.31922e-12 3 6.234024489190424e-02 6.234024489189710e-02 7.14012e-15 9.32072e-12 * ----------------------------------------------------------------------------------------------------- 27 Cd 1 -2.674755688514281e-01 -2.674755688511510e-01 2.77112e-13 2.78555e-13 2 3.143715153508705e-01 3.143715153508869e-01 1.64313e-14 1.04694e-12 3 1.579025127899641e-01 1.579025127899676e-01 3.55271e-15 1.18233e-12 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.214671213985814e-02 -9.214671213990079e-02 4.26464e-14 6.18200e-13 2 7.625340698272069e-03 7.625340698252823e-03 1.92459e-14 2.75677e-13 3 1.464871097399809e-01 1.464871097399885e-01 7.57727e-15 3.75469e-12 * ----------------------------------------------------------------------------------------------------- 29 Cd 1 7.676637353501176e-01 7.676637353502194e-01 1.01807e-13 4.37650e-13 2 -9.248676134862091e-02 -9.248676134881152e-02 1.90611e-13 1.03080e-12 3 3.561836785639483e-01 3.561836785639106e-01 3.76921e-14 2.45415e-13 ----------------------------------------------------------------------------------------------------- 30 Cd 1 5.266654460092002e-01 5.266654460091837e-01 1.64313e-14 1.49691e-12 2 2.832247740060000e-01 2.832247740060000e-01 0.00000e+00 1.21847e-12 3 -8.347774985722985e-01 -8.347774985720910e-01 2.07501e-13 2.90323e-13 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -1.819655058083758e-02 -1.819655058086095e-02 2.33702e-14 4.71699e-13 2 -3.910379289705714e-01 -3.910379289705369e-01 3.45834e-14 4.45977e-13 3 1.623809321234032e-01 1.623809321233869e-01 1.62925e-14 6.86395e-13 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -6.965501772782965e-01 -6.965501772783667e-01 7.01661e-14 3.28404e-13 2 1.561372401562437e-02 1.561372401561482e-02 9.55139e-15 2.56024e-13 3 6.184751967545136e-01 6.184751967544070e-01 1.06581e-13 2.46025e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 3.40711e-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 = 5.61107254028 | (Configuration in file "config-Ce.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ce 1 -6.124052737472308e+00 -6.124052737469413e+00 2.89457e-12 1.55760e-11 2 2.405322063805245e+00 2.405322063806576e+00 1.33049e-12 4.31859e-11 3 -6.968822356042782e+00 -6.968822356045922e+00 3.13971e-12 2.15614e-11 ----------------------------------------------------------------------------------------------------- 2 Ce 1 -1.137744923917753e+01 -1.137744923917871e+01 1.17772e-12 1.61204e-11 2 -6.294262851485856e+00 -6.294262851481759e+00 4.09717e-12 1.87281e-11 3 -1.732799363518657e+01 -1.732799363518672e+01 1.52767e-13 1.21112e-11 ----------------------------------------------------------------------------------------------------- 3 Ce 1 1.427567146448546e+01 1.427567146448492e+01 5.32907e-13 3.63798e-11 2 1.656849200114195e+00 1.656849200112137e+00 2.05791e-12 2.18709e-11 3 7.940591863592224e+00 7.940591863584931e+00 7.29283e-12 1.92614e-10 * ----------------------------------------------------------------------------------------------------- 4 Ce 1 -1.856932074596729e+00 -1.856932074590575e+00 6.15397e-12 3.76206e-11 2 -4.485418398955482e+00 -4.485418398962499e+00 7.01661e-12 2.40412e-11 3 -1.654115773620641e+01 -1.654115773621191e+01 5.50671e-12 3.54738e-11 ----------------------------------------------------------------------------------------------------- 5 Ce 1 7.603932442983278e-01 7.603932443035566e-01 5.22882e-12 1.94216e-11 2 -1.200929123992871e+01 -1.200929123993684e+01 8.12683e-12 3.61258e-11 3 -4.968245186241876e+00 -4.968245186246136e+00 4.26059e-12 2.68283e-11 ----------------------------------------------------------------------------------------------------- 6 Ce 1 8.450224029415105e+00 8.450224029420903e+00 5.79803e-12 6.03961e-12 2 1.901800510538733e+01 1.901800510539626e+01 8.92797e-12 9.45022e-12 3 -1.837909298800004e+01 -1.837909298799636e+01 3.68416e-12 9.87299e-12 ----------------------------------------------------------------------------------------------------- 7 Ce 1 1.147862784010004e+00 1.147862784014559e+00 4.55480e-12 1.05553e-11 2 -1.488957057822643e+01 -1.488957057822208e+01 4.34497e-12 4.70024e-12 3 1.794807547767204e+01 1.794807547767291e+01 8.70415e-13 2.47766e-11 ----------------------------------------------------------------------------------------------------- 8 Ce 1 -5.935175441662929e+00 -5.935175441661142e+00 1.78701e-12 5.63825e-11 2 -1.483366127261901e+00 -1.483366127265336e+00 3.43459e-12 1.89857e-11 3 1.854321630069385e+01 1.854321630067319e+01 2.06590e-11 5.67226e-11 ----------------------------------------------------------------------------------------------------- 9 Ce 1 2.604693913588179e+00 2.604693913590588e+00 2.40874e-12 2.77556e-11 2 -2.548474130965759e+00 -2.548474130963218e+00 2.54108e-12 9.97646e-12 3 1.749945055184723e+00 1.749945055182215e+00 2.50866e-12 4.82208e-11 ----------------------------------------------------------------------------------------------------- 10 Ce 1 -1.609196237291535e+01 -1.609196237291060e+01 4.74998e-12 3.86642e-11 2 3.769579397387255e+00 3.769579397389411e+00 2.15605e-12 3.05564e-11 3 -9.847514110525363e+00 -9.847514110510820e+00 1.45430e-11 2.59348e-11 ----------------------------------------------------------------------------------------------------- 11 Ce 1 1.237194791672897e+00 1.237194791652518e+00 2.03793e-11 1.23993e-10 2 1.710695805191125e+01 1.710695805190997e+01 1.28253e-12 4.98233e-11 3 1.843229381290332e+01 1.843229381289983e+01 3.49587e-12 5.12550e-11 ----------------------------------------------------------------------------------------------------- 12 Ce 1 -2.833373934395120e+00 -2.833373934403939e+00 8.81917e-12 5.02722e-11 2 1.043313985140654e+01 1.043313985139996e+01 6.57963e-12 8.58265e-11 3 -1.262573618085510e+01 -1.262573618085966e+01 4.55636e-12 1.74031e-10 ----------------------------------------------------------------------------------------------------- 13 Ce 1 -5.512083651858984e+00 -5.512083651854438e+00 4.54659e-12 5.05080e-11 2 -1.848810651507796e+01 -1.848810651506882e+01 9.13758e-12 4.39613e-11 3 -1.467655223728846e+01 -1.467655223727673e+01 1.17293e-11 1.48018e-10 ----------------------------------------------------------------------------------------------------- 14 Ce 1 9.026443068816347e+00 9.026443068829137e+00 1.27898e-11 6.78835e-11 2 1.386754638344306e+01 1.386754638347347e+01 3.04041e-11 4.53380e-11 3 -8.318792441019694e+00 -8.318792441026000e+00 6.30607e-12 2.80291e-11 ----------------------------------------------------------------------------------------------------- 15 Ce 1 7.941042930297584e+00 7.941042930293834e+00 3.74989e-12 2.63753e-11 2 -9.781329088053301e+00 -9.781329088050766e+00 2.53486e-12 2.09894e-11 3 1.249363116460474e+01 1.249363116459705e+01 7.68630e-12 7.45910e-11 ----------------------------------------------------------------------------------------------------- 16 Ce 1 4.707955652722289e+00 4.707955652717135e+00 5.15410e-12 9.09495e-12 2 7.957520070778084e+00 7.957520070778866e+00 7.82485e-13 3.50120e-11 3 1.882957893102343e+01 1.882957893100611e+01 1.73124e-11 1.02339e-10 ----------------------------------------------------------------------------------------------------- 17 Ce 1 -1.464052634248675e+01 -1.464052634249113e+01 4.37694e-12 1.11946e-11 2 -6.646140238247018e+00 -6.646140238248823e+00 1.80478e-12 8.24496e-12 3 -2.338874499050113e+00 -2.338874499049826e+00 2.87326e-13 7.02145e-11 ----------------------------------------------------------------------------------------------------- 18 Ce 1 1.370290978148200e+01 1.370290978147838e+01 3.62022e-12 6.93756e-11 2 -3.483275433435975e+00 -3.483275433452415e+00 1.64393e-11 3.16613e-11 3 -1.482711863785319e+01 -1.482711863785662e+01 3.42659e-12 1.43121e-11 ----------------------------------------------------------------------------------------------------- 19 Ce 1 9.009464743837025e+00 9.009464743839244e+00 2.21867e-12 4.02824e-11 2 -2.152348942937845e+00 -2.152348942938184e+00 3.39284e-13 8.67395e-12 3 1.604702918815597e+01 1.604702918815200e+01 3.97549e-12 6.17817e-11 ----------------------------------------------------------------------------------------------------- 20 Ce 1 -2.155405192812673e+01 -2.155405192810738e+01 1.93445e-11 4.19291e-11 2 -1.315249357304761e+01 -1.315249357305133e+01 3.71614e-12 8.02682e-11 3 1.217115807314817e+01 1.217115807314726e+01 9.09495e-13 7.41629e-12 ----------------------------------------------------------------------------------------------------- 21 Ce 1 4.820985738567607e+00 4.820985738562256e+00 5.35127e-12 3.66164e-10 * 2 2.496157892191091e+00 2.496157892188768e+00 2.32347e-12 2.21738e-11 3 -9.704742049458849e+00 -9.704742049457467e+00 1.38201e-12 2.89191e-12 ----------------------------------------------------------------------------------------------------- 22 Ce 1 -7.156686018849112e-03 -7.156686018351899e-03 4.97213e-13 1.14563e-10 2 -2.785120163233670e+00 -2.785120163236788e+00 3.11795e-12 5.90328e-12 3 -1.092841435993272e+01 -1.092841435993019e+01 2.52776e-12 4.73772e-11 ----------------------------------------------------------------------------------------------------- 23 Ce 1 2.482680408322522e-01 2.482680408280051e-01 4.24713e-12 5.86959e-11 2 -1.172448774289920e+00 -1.172448774284556e+00 5.36438e-12 1.49876e-11 3 4.459171798120806e-01 4.459171798120339e-01 4.66849e-14 3.62899e-11 ----------------------------------------------------------------------------------------------------- 24 Ce 1 -4.445132782842737e+00 -4.445132782845626e+00 2.88836e-12 4.69829e-11 2 -7.519069589632084e+00 -7.519069589630870e+00 1.21325e-12 3.97300e-11 3 7.213219580564176e+00 7.213219580579179e+00 1.50031e-11 3.52554e-11 ----------------------------------------------------------------------------------------------------- 25 Ce 1 -2.209440032342598e+00 -2.209440032335672e+00 6.92602e-12 3.02824e-11 2 3.690066439276606e+00 3.690066439288303e+00 1.16973e-11 1.12074e-10 3 1.211316202633703e+01 1.211316202633869e+01 1.66089e-12 1.53651e-10 ----------------------------------------------------------------------------------------------------- 26 Ce 1 1.388810950212637e+01 1.388810950213680e+01 1.04343e-11 7.37259e-11 2 1.836295813427884e+00 1.836295813428718e+00 8.33111e-13 9.59810e-11 3 -7.757943124279040e+00 -7.757943124286316e+00 7.27596e-12 5.79057e-11 ----------------------------------------------------------------------------------------------------- 27 Ce 1 9.983545633780007e+00 9.983545633798776e+00 1.87690e-11 1.19687e-10 2 1.627846236076637e+01 1.627846236077415e+01 7.78044e-12 1.66196e-11 3 1.077210572386799e+01 1.077210572387118e+01 3.19211e-12 8.08331e-11 ----------------------------------------------------------------------------------------------------- 28 Ce 1 -1.120513509861750e+01 -1.120513509858929e+01 2.82068e-11 4.93205e-11 2 2.421028707542622e+00 2.421028707539455e+00 3.16724e-12 2.07749e-11 3 9.060502934213106e+00 9.060502934209822e+00 3.28448e-12 5.98170e-11 ----------------------------------------------------------------------------------------------------- 29 Ce 1 -5.017913159187867e+00 -5.017913159182377e+00 5.49072e-12 1.17419e-10 2 -7.509939331816591e+00 -7.509939331834368e+00 1.77769e-11 2.25038e-11 3 -1.860799630161774e+01 -1.860799630162132e+01 3.58469e-12 5.46052e-11 ----------------------------------------------------------------------------------------------------- 30 Ce 1 8.942706110986141e+00 8.942706110998492e+00 1.23510e-11 7.78222e-12 2 6.060861180221008e+00 6.060861180222325e+00 1.31717e-12 8.28981e-11 3 -4.751341520100301e+00 -4.751341520086795e+00 1.35056e-11 4.06111e-11 ----------------------------------------------------------------------------------------------------- 31 Ce 1 5.807996473514833e+00 5.807996473511468e+00 3.36442e-12 3.20384e-11 2 3.346077067483542e+00 3.346077067477630e+00 5.91172e-12 3.76956e-11 3 7.710993569014696e+00 7.710993569006931e+00 7.76534e-12 1.65148e-11 ----------------------------------------------------------------------------------------------------- 32 Ce 1 -7.745082422730441e+00 -7.745082422730963e+00 5.22249e-13 9.18554e-12 2 2.056785391454006e+00 2.056785391453406e+00 5.99520e-13 6.06999e-11 3 7.098916482870696e+00 7.098916482867272e+00 3.42393e-12 2.90132e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 6.94754e-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 = Cf | a0 = 4.62088012695 | (Configuration in file "config-Cf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cf 1 7.627080077265050e-01 7.627080077266645e-01 1.59428e-13 1.31506e-12 2 9.694633626637631e-01 9.694633626641785e-01 4.15445e-13 3.51807e-12 3 8.511835923400928e-01 8.511835923398132e-01 2.79554e-13 4.80438e-12 ----------------------------------------------------------------------------------------------------- 2 Cf 1 -6.792517686029259e+00 -6.792517686029687e+00 4.27214e-13 5.17186e-12 2 -4.766149324226538e+00 -4.766149324226869e+00 3.30402e-13 2.97451e-12 3 -1.630743141393566e+00 -1.630743141392590e+00 9.75886e-13 2.28040e-12 ----------------------------------------------------------------------------------------------------- 3 Cf 1 1.228929289281601e+01 1.228929289281885e+01 2.83862e-12 4.77485e-12 2 1.247355630181554e+00 1.247355630180976e+00 5.78204e-13 6.75371e-12 3 -1.681265192754108e+01 -1.681265192753966e+01 1.41753e-12 1.05516e-12 ----------------------------------------------------------------------------------------------------- 4 Cf 1 -3.106461569909745e+00 -3.106461569909710e+00 3.50830e-14 1.06839e-11 2 -3.178825083276536e+00 -3.178825083276333e+00 2.02949e-13 6.36158e-12 3 -7.916496530033120e+00 -7.916496530032338e+00 7.81597e-13 2.22400e-12 ----------------------------------------------------------------------------------------------------- 5 Cf 1 3.298815909024562e-01 3.298815909026385e-01 1.82243e-13 8.33517e-12 2 -1.359828984647120e-01 -1.359828984646103e-01 1.01669e-13 5.79051e-12 3 1.168618020349847e+00 1.168618020349832e+00 1.50990e-14 9.57501e-12 ----------------------------------------------------------------------------------------------------- 6 Cf 1 7.175153154031478e+00 7.175153154030963e+00 5.15143e-13 1.03695e-11 2 -6.345006420803493e+00 -6.345006420803358e+00 1.35003e-13 1.31255e-11 3 -1.070752804326571e+01 -1.070752804326538e+01 3.32179e-13 1.02673e-12 ----------------------------------------------------------------------------------------------------- 7 Cf 1 -8.991846099061727e-01 -8.991846099046236e-01 1.54909e-12 6.38245e-12 2 8.659166165582642e-03 8.659166164215873e-03 1.36677e-12 4.49673e-12 3 -1.217303016546699e+00 -1.217303016546573e+00 1.26121e-13 1.13896e-11 ----------------------------------------------------------------------------------------------------- 8 Cf 1 -1.139305205662211e+01 -1.139305205662167e+01 4.38760e-13 2.29505e-12 2 -1.647973101767098e+01 -1.647973101767056e+01 4.22773e-13 1.06084e-11 3 2.668010331619810e+00 2.668010331620898e+00 1.08713e-12 2.29889e-10 * ----------------------------------------------------------------------------------------------------- 9 Cf 1 -7.639187018555027e+00 -7.639187018555925e+00 8.97948e-13 6.10001e-12 2 -7.369819563231215e+00 -7.369819563232026e+00 8.10907e-13 1.22613e-11 3 -3.912203176498965e+00 -3.912203176498253e+00 7.11875e-13 2.33946e-12 ----------------------------------------------------------------------------------------------------- 10 Cf 1 5.916917211170534e+00 5.916917211169997e+00 5.37348e-13 9.89431e-13 2 7.283247098024865e+00 7.283247098023791e+00 1.07381e-12 4.82103e-12 3 -1.825231581156548e+00 -1.825231581156921e+00 3.73257e-13 6.36358e-12 ----------------------------------------------------------------------------------------------------- 11 Cf 1 1.073140392239921e+01 1.073140392239929e+01 8.17124e-14 2.97184e-12 2 -5.293843855520918e+00 -5.293843855522222e+00 1.30385e-12 1.93712e-12 3 -2.089058366305241e+00 -2.089058366305005e+00 2.36700e-13 1.42517e-11 ----------------------------------------------------------------------------------------------------- 12 Cf 1 -8.310495347528720e+00 -8.310495347528859e+00 1.38556e-13 9.17844e-12 2 9.992101022944714e+00 9.992101022942894e+00 1.82077e-12 2.88480e-12 3 1.649256898489097e+00 1.649256898488503e+00 5.94413e-13 4.44556e-12 ----------------------------------------------------------------------------------------------------- 13 Cf 1 1.521550873164462e-01 1.521550873191977e-01 2.75152e-12 6.05202e-12 2 5.410892818313338e+00 5.410892818312909e+00 4.29878e-13 5.13456e-12 3 -7.403981965117497e+00 -7.403981965117931e+00 4.34319e-13 5.10614e-12 ----------------------------------------------------------------------------------------------------- 14 Cf 1 1.147271779718066e+00 1.147271779716460e+00 1.60649e-12 6.72506e-12 2 4.264875424097568e-01 4.264875424093101e-01 4.46698e-13 6.95854e-12 3 -1.517835752904529e+00 -1.517835752900695e+00 3.83427e-12 6.95644e-12 ----------------------------------------------------------------------------------------------------- 15 Cf 1 1.036155122651953e+01 1.036155122651970e+01 1.77636e-13 1.69713e-11 2 7.668377751608006e+00 7.668377751609245e+00 1.23901e-12 4.89653e-12 3 5.087109658320014e+00 5.087109658318718e+00 1.29674e-12 9.02745e-12 ----------------------------------------------------------------------------------------------------- 16 Cf 1 -2.728627252852920e+00 -2.728627252851875e+00 1.04450e-12 6.11600e-12 2 3.403768159241892e+00 3.403768159242037e+00 1.44773e-13 5.00799e-12 3 3.977065456714241e+00 3.977065456714321e+00 7.99361e-14 7.80931e-12 ----------------------------------------------------------------------------------------------------- 17 Cf 1 -1.445268773244642e+01 -1.445268773245076e+01 4.33609e-12 3.74278e-12 2 -9.511536297073313e-01 -9.511536297077596e-01 4.28324e-13 9.43068e-12 3 1.441275452870794e+01 1.441275452870672e+01 1.22569e-12 1.45892e-11 ----------------------------------------------------------------------------------------------------- 18 Cf 1 9.719274683357471e+00 9.719274683358302e+00 8.31335e-13 2.55245e-11 2 -6.110573341438577e+00 -6.110573341438843e+00 2.65565e-13 1.05542e-11 3 3.583403044211969e+00 3.583403044212014e+00 4.44089e-14 1.20530e-11 ----------------------------------------------------------------------------------------------------- 19 Cf 1 -4.366928426823885e+00 -4.366928426823959e+00 7.37188e-14 1.21476e-11 2 -2.346481229897912e+00 -2.346481229898806e+00 8.94396e-13 9.72999e-12 3 1.945357739531464e+00 1.945357739532200e+00 7.36300e-13 3.81895e-12 ----------------------------------------------------------------------------------------------------- 20 Cf 1 -7.943129935889326e-01 -7.943129935855453e-01 3.38729e-12 8.83349e-12 2 -6.693265738343017e-01 -6.693265738340100e-01 2.91767e-13 1.55668e-10 * 3 1.196184425058408e+00 1.196184425057304e+00 1.10356e-12 2.05258e-12 ----------------------------------------------------------------------------------------------------- 21 Cf 1 4.423181689385703e+00 4.423181689383417e+00 2.28617e-12 2.17319e-11 2 8.978169412770348e-01 8.978169412741950e-01 2.83984e-12 2.94865e-11 3 -7.833899644827397e-01 -7.833899644842022e-01 1.46250e-12 4.73999e-12 ----------------------------------------------------------------------------------------------------- 22 Cf 1 5.818382618944312e+00 5.818382618947378e+00 3.06599e-12 2.73763e-11 2 -5.557323924229489e+00 -5.557323924227523e+00 1.96554e-12 3.70459e-12 3 1.215624756572233e+00 1.215624756568826e+00 3.40727e-12 2.29474e-11 ----------------------------------------------------------------------------------------------------- 23 Cf 1 1.229763436656736e+00 1.229763436657148e+00 4.11671e-13 4.48797e-12 2 -1.299955253420321e+00 -1.299955253420384e+00 6.37268e-14 4.79572e-12 3 -3.389598719570204e-01 -3.389598719568612e-01 1.59261e-13 1.29053e-11 ----------------------------------------------------------------------------------------------------- 24 Cf 1 1.714861979232594e-01 1.714861979229732e-01 2.86215e-13 1.89133e-11 2 5.588454304267526e+00 5.588454304261189e+00 6.33715e-12 6.03233e-11 * 3 1.452528867966412e-01 1.452528867954629e-01 1.17834e-12 7.39761e-12 ----------------------------------------------------------------------------------------------------- 25 Cf 1 -5.434883720245927e+00 -5.434883720243477e+00 2.44960e-12 1.63700e-11 2 6.175714331747147e+00 6.175714331746812e+00 3.34843e-13 7.72715e-12 3 6.368396995148359e+00 6.368396995157009e+00 8.64997e-12 5.28377e-12 ----------------------------------------------------------------------------------------------------- 26 Cf 1 -1.326713531107972e+00 -1.326713531113823e+00 5.85043e-12 1.68114e-11 2 2.296880386528523e-01 2.296880386529684e-01 1.16046e-13 1.02439e-11 3 -3.503009733016462e+00 -3.503009733019301e+00 2.83906e-12 6.82565e-12 ----------------------------------------------------------------------------------------------------- 27 Cf 1 8.041908343599746e-02 8.041908343610497e-02 1.07511e-13 1.76932e-11 2 -2.888340209771767e+00 -2.888340209772277e+00 5.10259e-13 3.79918e-12 3 -1.421956628916137e-01 -1.421956628893089e-01 2.30477e-12 7.23238e-12 ----------------------------------------------------------------------------------------------------- 28 Cf 1 -1.875360002908307e-01 -1.875360002903895e-01 4.41230e-13 1.20732e-11 2 1.169300940472531e-01 1.169300940480739e-01 8.20857e-13 4.23028e-12 3 -2.841287940985833e-01 -2.841287940988289e-01 2.45637e-13 1.10761e-12 ----------------------------------------------------------------------------------------------------- 29 Cf 1 -6.573895594034345e+00 -6.573895594035799e+00 1.45484e-12 7.34435e-12 2 1.148667646676796e+01 1.148667646676683e+01 1.12621e-12 1.67981e-10 * 3 1.123304998496816e+01 1.123304998496775e+01 4.08562e-13 2.18723e-11 ----------------------------------------------------------------------------------------------------- 30 Cf 1 -2.367105582761034e-02 -2.367105582292035e-02 4.68999e-12 7.77975e-12 2 3.721417909466514e+00 3.721417909468180e+00 1.66533e-12 1.79208e-11 3 -2.197888125998615e+00 -2.197888125999821e+00 1.20570e-12 1.07545e-11 ----------------------------------------------------------------------------------------------------- 31 Cf 1 -3.662286444453499e-01 -3.662286444444514e-01 8.98503e-13 6.39250e-12 2 -1.563801601381007e+00 -1.563801601379617e+00 1.38933e-12 6.37912e-12 3 4.724360361617725e+00 4.724360361617279e+00 4.45866e-13 1.87796e-11 ----------------------------------------------------------------------------------------------------- 32 Cf 1 4.087540657911529e+00 4.087540657911456e+00 7.28306e-14 4.44444e-12 2 3.292632890953346e-01 3.292632890948795e-01 4.55136e-13 6.62204e-12 3 2.056976972761984e+00 2.056976972763746e+00 1.76215e-12 1.24785e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 1.98132e-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 = 2.80552864075 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 1.217196744818626e+01 1.217196744816082e+01 2.54463e-11 5.99361e-11 2 1.299491505292061e+01 1.299491505291195e+01 8.65796e-12 1.71241e-10 3 1.292231196522654e+01 1.292231196524146e+01 1.49196e-11 5.13845e-10 ----------------------------------------------------------------------------------------------------- 2 Cl 1 -5.887943137048376e+02 -5.887943137047857e+02 5.18412e-11 2.34763e-10 2 1.456500325673333e+02 1.456500325673523e+02 1.90141e-11 1.69848e-10 3 -3.251766077089551e+02 -3.251766077089122e+02 4.29736e-11 2.51305e-10 ----------------------------------------------------------------------------------------------------- 3 Cl 1 1.858527865646168e+02 1.858527865646454e+02 2.85070e-11 8.76810e-11 2 -1.005355036168458e+02 -1.005355036168430e+02 2.82796e-12 2.82824e-10 3 -1.828834025568234e+02 -1.828834025568414e+02 1.80194e-11 1.41049e-08 * ----------------------------------------------------------------------------------------------------- 4 Cl 1 -6.813902502884877e+02 -6.813902502884283e+02 5.93445e-11 3.20256e-10 2 -1.352265622327759e+03 -1.352265622327788e+03 2.91038e-11 1.02864e-09 3 5.599594126638261e+02 5.599594126638403e+02 1.42109e-11 1.65369e-09 ----------------------------------------------------------------------------------------------------- 5 Cl 1 1.877939988539927e+02 1.877939988539906e+02 2.01794e-12 2.35019e-10 2 -2.373124072089923e+02 -2.373124072090307e+02 3.83693e-11 3.30061e-10 3 -7.782027805166531e+01 -7.782027805165471e+01 1.06013e-11 3.86393e-11 ----------------------------------------------------------------------------------------------------- 6 Cl 1 -1.130417195454106e-01 -1.130417195607363e-01 1.53257e-11 1.08900e-11 2 4.299798850412278e+00 4.299798850413543e+00 1.26477e-12 3.96740e-11 3 3.717657571523440e+00 3.717657571504235e+00 1.92055e-11 9.66094e-11 ----------------------------------------------------------------------------------------------------- 7 Cl 1 8.789713135725044e+02 8.789713135727200e+02 2.15550e-10 9.96010e-10 2 7.534053450548469e+00 7.534053450545400e+00 3.06866e-12 7.88091e-10 3 -8.875970431120550e+02 -8.875970431120045e+02 5.04770e-11 8.82210e-11 ----------------------------------------------------------------------------------------------------- 8 Cl 1 4.325572645701830e+02 4.325572645701000e+02 8.29914e-11 8.56289e-10 2 8.768686134973025e+01 8.768686134973915e+01 8.89600e-12 4.16165e-10 3 3.952115440248418e+02 3.952115440248521e+02 1.02887e-11 3.46347e-10 ----------------------------------------------------------------------------------------------------- 9 Cl 1 9.095283230026727e+01 9.095283230013756e+01 1.29717e-10 2.96041e-10 2 8.465852863460385e+02 8.465852863459110e+02 1.27557e-10 1.00715e-09 3 -1.115272403455182e+03 -1.115272403455023e+03 1.59389e-10 3.27191e-10 ----------------------------------------------------------------------------------------------------- 10 Cl 1 7.193150258529431e+01 7.193150258533349e+01 3.91793e-11 4.31086e-10 2 5.724176749522562e+01 5.724176749529928e+01 7.36620e-11 2.45670e-10 3 -1.081422930963849e+02 -1.081422930964516e+02 6.66915e-11 3.09328e-10 ----------------------------------------------------------------------------------------------------- 11 Cl 1 2.184792817625947e+03 2.184792817625832e+03 1.14596e-10 6.94399e-10 2 7.883984967300350e+02 7.883984967300418e+02 6.70752e-12 4.66116e-10 3 -1.618621180915121e+03 -1.618621180915072e+03 4.93401e-11 8.28095e-10 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -3.482137358961645e+02 -3.482137358960939e+02 7.05995e-11 1.80421e-10 2 -1.153748066286924e+01 -1.153748066281174e+01 5.75007e-11 1.31434e-10 3 -1.949158529223671e+02 -1.949158529223690e+02 1.96110e-12 3.36229e-10 ----------------------------------------------------------------------------------------------------- 13 Cl 1 -3.062083486550607e+02 -3.062083486550968e+02 3.60387e-11 5.04770e-10 2 -1.299736073920769e+03 -1.299736073920608e+03 1.61435e-10 3.74212e-09 * 3 -1.558820146654700e+03 -1.558820146654565e+03 1.35515e-10 5.49562e-10 ----------------------------------------------------------------------------------------------------- 14 Cl 1 4.352886793225424e+02 4.352886793225138e+02 2.85922e-11 2.59092e-10 2 1.827880554819422e+02 1.827880554819300e+02 1.21645e-11 4.28912e-10 3 -3.396942484671749e+02 -3.396942484671805e+02 5.62750e-12 2.38458e-10 ----------------------------------------------------------------------------------------------------- 15 Cl 1 1.452503078678265e+03 1.452503078678314e+03 4.88853e-11 1.86742e-09 2 -4.232474923432164e+02 -4.232474923432909e+02 7.44649e-11 2.68926e-10 3 -1.254768826434632e+03 -1.254768826434678e+03 4.57021e-11 1.21099e-09 ----------------------------------------------------------------------------------------------------- 16 Cl 1 -4.043169876827094e+02 -4.043169876826937e+02 1.56888e-11 3.94436e-10 2 1.341686633288657e+03 1.341686633288264e+03 3.92674e-10 1.40517e-10 3 1.595427274230950e+03 1.595427274231075e+03 1.25738e-10 8.94943e-10 ----------------------------------------------------------------------------------------------------- 17 Cl 1 -4.323553291009649e+02 -4.323553291008207e+02 1.44212e-10 1.62288e-10 2 -1.336858334966574e+02 -1.336858334966549e+02 2.52953e-12 7.26374e-10 3 7.319762652777679e+01 7.319762652773339e+01 4.34000e-11 2.31111e-10 ----------------------------------------------------------------------------------------------------- 18 Cl 1 5.259840443204413e+02 5.259840443203663e+02 7.50333e-11 1.37322e-09 2 -3.190455956100250e+02 -3.190455956100821e+02 5.70708e-11 3.04851e-10 3 3.354006268533876e+02 3.354006268533989e+02 1.13118e-11 1.93381e-10 ----------------------------------------------------------------------------------------------------- 19 Cl 1 6.308545389567173e+02 6.308545389568670e+02 1.49726e-10 7.16341e-10 2 -6.257550541279968e+02 -6.257550541279044e+02 9.24274e-11 4.94424e-10 3 1.988746192124352e+02 1.988746192126689e+02 2.33655e-10 1.87271e-10 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -7.334379128363253e+02 -7.334379128362913e+02 3.39924e-11 1.34946e-10 2 5.374588266263667e+02 5.374588266265526e+02 1.85992e-10 3.62320e-10 3 -1.518576621945344e+02 -1.518576621946547e+02 1.20338e-10 1.62004e-10 ----------------------------------------------------------------------------------------------------- 21 Cl 1 -1.090695644431321e+03 -1.090695644431316e+03 4.32010e-12 2.89333e-09 * 2 -1.256012120537661e+02 -1.256012120535751e+02 1.91065e-10 5.69031e-10 3 6.215530320683125e+02 6.215530320683232e+02 1.06866e-11 2.29170e-09 ----------------------------------------------------------------------------------------------------- 22 Cl 1 4.257202946185841e+02 4.257202946184782e+02 1.05899e-10 6.88942e-11 2 3.622252112274149e+02 3.622252112272691e+02 1.45747e-10 7.60053e-10 3 -5.410964047005093e+02 -5.410964047002749e+02 2.34422e-10 3.11957e-10 ----------------------------------------------------------------------------------------------------- 23 Cl 1 3.184534112713312e+02 3.184534112713274e+02 3.80851e-12 3.36684e-10 2 -5.932474720806338e+02 -5.932474720802657e+02 3.68118e-10 1.34412e-09 3 4.760105642312502e+02 4.760105642311527e+02 9.74865e-11 3.23837e-10 ----------------------------------------------------------------------------------------------------- 24 Cl 1 -5.714589997417133e+02 -5.714589997417601e+02 4.67253e-11 6.11749e-10 2 2.971668590593526e+02 2.971668590593427e+02 9.94760e-12 1.54688e-09 3 2.786993593812633e+02 2.786993593811553e+02 1.08002e-10 9.40531e-10 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -1.879588571201383e+03 -1.879588571201417e+03 3.38787e-11 6.15273e-10 2 2.377762170552606e+02 2.377762170553644e+02 1.03796e-10 3.67038e-10 3 1.865894504928296e+03 1.865894504928264e+03 3.18323e-11 2.41698e-10 ----------------------------------------------------------------------------------------------------- 26 Cl 1 2.683017972621761e+02 2.683017972621299e+02 4.61569e-11 8.29573e-10 2 1.376473345692753e+01 1.376473345711849e+01 1.90965e-10 1.70983e-10 3 3.082071208579602e+02 3.082071208581528e+02 1.92642e-10 1.35532e-09 ----------------------------------------------------------------------------------------------------- 27 Cl 1 1.753621918995498e+02 1.753621918995265e+02 2.32774e-11 1.87811e-10 2 3.052450174588132e+01 3.052450174584602e+01 3.52998e-11 8.31044e-10 3 1.469770925311156e+01 1.469770925303276e+01 7.87992e-11 1.57026e-10 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -7.352173945800882e+01 -7.352173945807220e+01 6.33804e-11 5.65441e-09 * 2 7.266003869596369e+01 7.266003869592166e+01 4.20357e-11 3.52699e-10 3 8.294357420992876e+00 8.294357420976539e+00 1.63372e-11 3.50218e-09 * ----------------------------------------------------------------------------------------------------- 29 Cl 1 -1.500011910869848e+03 -1.500011910870045e+03 1.97133e-10 2.45791e-10 2 -4.528199056952586e+02 -4.528199056953895e+02 1.30854e-10 3.30033e-10 3 1.308053253934518e+03 1.308053253934355e+03 1.63254e-10 7.67841e-10 ----------------------------------------------------------------------------------------------------- 30 Cl 1 2.869261115214418e+02 2.869261115213548e+02 8.70273e-11 1.33764e-09 2 5.659596345220732e+02 5.659596345218441e+02 2.29079e-10 1.17586e-09 3 2.362271461067917e+02 2.362271461069865e+02 1.94802e-10 5.40268e-10 ----------------------------------------------------------------------------------------------------- 31 Cl 1 5.440239007333872e+01 5.440239007332378e+01 1.49427e-11 1.29217e-09 2 9.223023308176569e+01 9.223023308182614e+01 6.04530e-11 6.81780e-10 3 7.721753473095350e+01 7.721753473090497e+01 4.85301e-11 4.53227e-10 ----------------------------------------------------------------------------------------------------- 32 Cl 1 -8.714235859009079e+00 -8.714235858989451e+00 1.96287e-11 9.46798e-10 2 -9.842502939060228e+00 -9.842502939074020e+00 1.37916e-11 1.39220e-10 3 -1.289930569331182e+01 -1.289930569338209e+01 7.02691e-11 3.02148e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.35576e-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 = Cm | a0 = 4.64838790894 | (Configuration in file "config-Cm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cm 1 8.181000106491785e-01 8.181000106502609e-01 1.08247e-12 8.30991e-12 2 1.029067895536432e+00 1.029067895541854e+00 5.42189e-12 9.37894e-12 3 3.326159542311855e-01 3.326159542298682e-01 1.31734e-12 1.97100e-11 ----------------------------------------------------------------------------------------------------- 2 Cm 1 3.464325373122442e+00 3.464325373128261e+00 5.81935e-12 1.20934e-11 2 -2.588030480891490e+01 -2.588030480891755e+01 2.65032e-12 6.26947e-11 3 -2.549067236872624e+01 -2.549067236872568e+01 5.57776e-13 1.97282e-11 ----------------------------------------------------------------------------------------------------- 3 Cm 1 -3.485685842312954e+01 -3.485685842312797e+01 1.57740e-12 8.76810e-12 2 -1.754280299711211e+01 -1.754280299710978e+01 2.33058e-12 1.98987e-11 3 -1.696071227290614e+01 -1.696071227290437e+01 1.77280e-12 7.36122e-12 ----------------------------------------------------------------------------------------------------- 4 Cm 1 -1.375084991713988e+01 -1.375084991713960e+01 2.80664e-13 3.59019e-11 2 -1.461646743593290e+01 -1.461646743593810e+01 5.20117e-12 1.49729e-11 3 1.855778022753643e+01 1.855778022753945e+01 3.01981e-12 1.95257e-11 ----------------------------------------------------------------------------------------------------- 5 Cm 1 -1.088871383148257e+01 -1.088871383148896e+01 6.39488e-12 1.86695e-11 2 -3.151499543785341e+00 -3.151499543785970e+00 6.28830e-13 1.29425e-11 3 -5.826950665425940e-01 -5.826950665478521e-01 5.25813e-12 1.46624e-11 ----------------------------------------------------------------------------------------------------- 6 Cm 1 5.450605351651225e+00 5.450605351650679e+00 5.46230e-13 1.00275e-12 2 7.689062558390145e+00 7.689062558386692e+00 3.45235e-12 2.98837e-11 3 -5.015568375644471e-01 -5.015568375684255e-01 3.97837e-12 6.71807e-12 ----------------------------------------------------------------------------------------------------- 7 Cm 1 1.072843499933107e+01 1.072843499933300e+01 1.92735e-12 2.50964e-11 2 -3.539812018731917e+00 -3.539812018725006e+00 6.91047e-12 1.17706e-11 3 4.238710326994585e-02 4.238710326818527e-02 1.76057e-12 8.28408e-12 ----------------------------------------------------------------------------------------------------- 8 Cm 1 1.607855521144177e+01 1.607855521144537e+01 3.59179e-12 3.38574e-11 2 3.995114407310627e+01 3.995114407309375e+01 1.25198e-11 8.92086e-11 3 -2.160317034354502e+01 -2.160317034355607e+01 1.10525e-11 2.49401e-11 ----------------------------------------------------------------------------------------------------- 9 Cm 1 -1.119012577878481e+01 -1.119012577879074e+01 5.92770e-12 7.62412e-12 2 1.231918445868630e+01 1.231918445868724e+01 9.36140e-13 2.29079e-11 3 -2.041537425795107e+01 -2.041537425795391e+01 2.83862e-12 3.02052e-11 ----------------------------------------------------------------------------------------------------- 10 Cm 1 -7.689839822208639e-01 -7.689839822154106e-01 5.45330e-12 7.20701e-12 2 4.901397987697345e-01 4.901397987688819e-01 8.52596e-13 1.48008e-11 3 1.233546770955613e+00 1.233546770956632e+00 1.01874e-12 4.31595e-11 ----------------------------------------------------------------------------------------------------- 11 Cm 1 2.079086521258245e+01 2.079086521259166e+01 9.20863e-12 8.00817e-11 2 1.325746458166002e+01 1.325746458165923e+01 7.90479e-13 1.53690e-11 3 2.652895720103799e+01 2.652895720103636e+01 1.63425e-12 2.62510e-11 ----------------------------------------------------------------------------------------------------- 12 Cm 1 -5.668579823266659e+00 -5.668579823253209e+00 1.34497e-11 1.84617e-11 2 1.221049254026196e+01 1.221049254025729e+01 4.66827e-12 8.71836e-12 3 -3.384247971934684e+00 -3.384247971937667e+00 2.98339e-12 1.36398e-11 ----------------------------------------------------------------------------------------------------- 13 Cm 1 -5.417166288831322e+00 -5.417166288829038e+00 2.28439e-12 3.87805e-11 2 2.016608761581586e-01 2.016608761626364e-01 4.47786e-12 2.35429e-11 3 -6.757490124547665e+00 -6.757490124542860e+00 4.80505e-12 3.42206e-11 ----------------------------------------------------------------------------------------------------- 14 Cm 1 1.048216649826558e+01 1.048216649826551e+01 6.92779e-14 1.22000e-11 2 1.386672630737136e+01 1.386672630737247e+01 1.10845e-12 6.99885e-12 3 -1.748974534146620e+01 -1.748974534146162e+01 4.57590e-12 1.88791e-11 ----------------------------------------------------------------------------------------------------- 15 Cm 1 2.596672461682679e+01 2.596672461682236e+01 4.43379e-12 5.70388e-11 2 -5.365519555492615e+01 -5.365519555492077e+01 5.37170e-12 2.87343e-11 3 -1.578577900313534e+01 -1.578577900312449e+01 1.08535e-11 3.85754e-11 ----------------------------------------------------------------------------------------------------- 16 Cm 1 -5.970679683210554e+01 -5.970679683211412e+01 8.57625e-12 2.77822e-11 2 2.904518003249279e+01 2.904518003248906e+01 3.73035e-12 4.74252e-11 3 -2.292449488483096e+01 -2.292449488483397e+01 3.00915e-12 7.67031e-12 ----------------------------------------------------------------------------------------------------- 17 Cm 1 -6.023754447320838e+00 -6.023754447306009e+00 1.48290e-11 4.74216e-11 2 -2.116795627959716e+01 -2.116795627960092e+01 3.75877e-12 4.89777e-11 3 -2.124491777328900e+01 -2.124491777329208e+01 3.08376e-12 1.18305e-11 ----------------------------------------------------------------------------------------------------- 18 Cm 1 4.840075144584495e+01 4.840075144584014e+01 4.80327e-12 3.77156e-11 2 -3.499524816199976e+00 -3.499524816201856e+00 1.88027e-12 2.56972e-11 3 -5.383602708720122e+01 -5.383602708720611e+01 4.88143e-12 3.66427e-11 ----------------------------------------------------------------------------------------------------- 19 Cm 1 1.035759400624442e+01 1.035759400624526e+01 8.40217e-13 7.70406e-11 2 -1.339199075693324e+01 -1.339199075693919e+01 5.94902e-12 6.97558e-11 3 6.155746288659261e-01 6.155746288608347e-01 5.09137e-12 1.32929e-11 ----------------------------------------------------------------------------------------------------- 20 Cm 1 -4.741551999217361e+01 -4.741551999217168e+01 1.93268e-12 1.31593e-11 2 2.436009597525763e+01 2.436009597525684e+01 7.95808e-13 3.58575e-11 3 6.756586488593614e+01 6.756586488593494e+01 1.19371e-12 2.57359e-11 ----------------------------------------------------------------------------------------------------- 21 Cm 1 1.099104766399293e+01 1.099104766399281e+01 1.17240e-13 2.24176e-11 2 -2.689905584164767e+01 -2.689905584166652e+01 1.88543e-11 5.62679e-11 3 3.647124991818629e+01 3.647124991817801e+01 8.27782e-12 9.90994e-11 ----------------------------------------------------------------------------------------------------- 22 Cm 1 2.307445801752626e+01 2.307445801753033e+01 4.06786e-12 1.27329e-11 2 -1.790649147222749e+01 -1.790649147223122e+01 3.73035e-12 3.40421e-11 3 -1.732266463134631e+01 -1.732266463134774e+01 1.43174e-12 5.15108e-11 ----------------------------------------------------------------------------------------------------- 23 Cm 1 1.099241287997951e+01 1.099241287998036e+01 8.49099e-13 3.79430e-12 2 -9.812228329842052e+00 -9.812228329839481e+00 2.57039e-12 3.44933e-11 3 -1.251987220064211e+00 -1.251987220063856e+00 3.55049e-13 3.58704e-11 ----------------------------------------------------------------------------------------------------- 24 Cm 1 -2.547390759937083e+01 -2.547390759935874e+01 1.20899e-11 1.57527e-11 2 1.599157301121123e+01 1.599157301121164e+01 4.12115e-13 2.68123e-11 3 1.833822019954019e+01 1.833822019954022e+01 2.48690e-14 7.13527e-11 ----------------------------------------------------------------------------------------------------- 25 Cm 1 -2.061859242468920e+01 -2.061859242469585e+01 6.65423e-12 2.57074e-11 2 -4.701990465164695e+01 -4.701990465166312e+01 1.61648e-11 7.96447e-11 3 -4.129183537795169e+01 -4.129183537795534e+01 3.65219e-12 3.70122e-11 ----------------------------------------------------------------------------------------------------- 26 Cm 1 2.771861141377798e+01 2.771861141378289e+01 4.90985e-12 4.45937e-11 2 3.867945233718108e+01 3.867945233717933e+01 1.74794e-12 8.90026e-11 3 -4.863302850834460e+01 -4.863302850833256e+01 1.20437e-11 7.79465e-11 ----------------------------------------------------------------------------------------------------- 27 Cm 1 -7.234864929804951e+00 -7.234864929804987e+00 3.55271e-14 7.79350e-11 2 -2.939319387637156e+01 -2.939319387638198e+01 1.04201e-11 3.71543e-11 3 6.021449593840568e+01 6.021449593839687e+01 8.80362e-12 1.06802e-10 ----------------------------------------------------------------------------------------------------- 28 Cm 1 -2.332399050688064e+01 -2.332399050688386e+01 3.21876e-12 1.36389e-11 2 4.275138901700715e+01 4.275138901699881e+01 8.34177e-12 1.58977e-10 * 3 6.000435897013771e+01 6.000435897013978e+01 2.07478e-12 1.21339e-10 ----------------------------------------------------------------------------------------------------- 29 Cm 1 8.402650851258050e+00 8.402650851270137e+00 1.20863e-11 4.06501e-11 2 9.772750399416987e-01 9.772750399331741e-01 8.52463e-12 8.81509e-11 3 -2.357461251803056e+01 -2.357461251802411e+01 6.45173e-12 8.27676e-11 ----------------------------------------------------------------------------------------------------- 30 Cm 1 4.152212249075295e+01 4.152212249076675e+01 1.37987e-11 2.54090e-11 2 2.345311561797170e+01 2.345311561796309e+01 8.61533e-12 3.04539e-11 3 4.904515629071260e+01 4.904515629071517e+01 2.57216e-12 5.03420e-11 ----------------------------------------------------------------------------------------------------- 31 Cm 1 2.802216222202794e+00 2.802216222203628e+00 8.33555e-13 6.16389e-10 * 2 1.050811938835774e+01 1.050811938835563e+01 2.10321e-12 4.03748e-11 3 1.392273876308104e+01 1.392273876309754e+01 1.65006e-11 4.32891e-10 * ----------------------------------------------------------------------------------------------------- 32 Cm 1 -5.702937488249087e+00 -5.702937488246826e+00 2.26130e-12 2.92371e-11 2 6.952848745080089e-01 6.952848745032099e-01 4.79905e-12 1.06043e-11 3 6.178064737481221e+00 6.178064737488050e+00 6.82920e-12 8.17115e-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 dicontinuities. Maximum error obtained for particle = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 4.15355e-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 = 3.35563468933 | (Configuration in file "config-Cn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cn 1 -5.213282335382079e-01 -5.213282335383251e-01 1.17240e-13 2.19491e-13 2 -7.064772147550727e-01 -7.064772147550111e-01 6.16174e-14 1.31339e-13 3 -3.408108397219043e-01 -3.408108397218405e-01 6.38378e-14 1.31672e-13 ----------------------------------------------------------------------------------------------------- 2 Cn 1 7.762442524333678e-02 7.762442524339798e-02 6.12010e-14 1.16539e-12 2 1.231120364433558e+00 1.231120364433584e+00 2.57572e-14 5.85976e-13 3 -7.776759151741344e-01 -7.776759151741873e-01 5.29576e-14 7.33524e-13 ----------------------------------------------------------------------------------------------------- 3 Cn 1 1.326404436915829e+00 1.326404436915857e+00 2.84217e-14 3.67040e-13 2 -1.507410246971612e+00 -1.507410246971615e+00 3.77476e-15 5.26690e-13 3 -2.179264135046582e-01 -2.179264135046448e-01 1.34337e-14 4.43895e-13 ----------------------------------------------------------------------------------------------------- 4 Cn 1 -1.864819357147691e+00 -1.864819357147694e+00 3.77476e-15 4.87610e-13 2 1.592130882072408e+00 1.592130882072403e+00 5.77316e-15 8.72635e-13 3 7.338088074866005e-01 7.338088074866198e-01 1.93179e-14 4.61187e-13 ----------------------------------------------------------------------------------------------------- 5 Cn 1 7.884194676073749e-01 7.884194676074643e-01 8.93730e-14 3.35953e-13 2 -8.697550084631981e-01 -8.697550084632071e-01 8.99281e-15 6.51479e-13 3 -3.096811628420756e-01 -3.096811628420794e-01 3.77476e-15 4.47642e-13 ----------------------------------------------------------------------------------------------------- 6 Cn 1 1.230071326165785e-01 1.230071326165279e-01 5.05845e-14 3.02938e-13 2 3.513925095143505e-01 3.513925095143153e-01 3.51386e-14 4.80727e-13 3 -2.519292736483303e-01 -2.519292736483205e-01 9.82547e-15 3.09697e-13 ----------------------------------------------------------------------------------------------------- 7 Cn 1 1.992653346926512e+00 1.992653346926462e+00 4.95159e-14 2.66054e-12 2 -7.965190883398906e-01 -7.965190883397691e-01 1.21458e-13 7.96585e-13 3 -1.256649873319721e+00 -1.256649873319670e+00 5.06262e-14 8.59091e-13 ----------------------------------------------------------------------------------------------------- 8 Cn 1 -1.767777603542656e+00 -1.767777603542836e+00 1.79412e-13 4.44533e-13 2 6.661198859537693e+00 6.661198859537850e+00 1.57208e-13 1.90070e-12 3 -5.587442354177809e+00 -5.587442354177720e+00 8.88178e-14 8.83738e-13 ----------------------------------------------------------------------------------------------------- 9 Cn 1 -9.326077547000146e-02 -9.326077547003085e-02 2.93932e-14 2.13232e-13 2 -1.692785281189038e-01 -1.692785281188145e-01 8.92897e-14 3.80779e-13 3 -1.726142342918691e-01 -1.726142342917766e-01 9.25371e-14 5.93553e-13 ----------------------------------------------------------------------------------------------------- 10 Cn 1 1.305657570671462e-01 1.305657570671889e-01 4.27158e-14 2.11497e-13 2 1.120269952194567e-01 1.120269952194917e-01 3.50137e-14 4.48669e-14 3 -2.426939689052676e-01 -2.426939689053579e-01 9.02889e-14 4.12642e-13 ----------------------------------------------------------------------------------------------------- 11 Cn 1 4.138629700472680e-01 4.138629700472199e-01 4.80727e-14 5.93525e-13 2 -3.392781094792441e-01 -3.392781094792767e-01 3.25850e-14 6.81344e-13 3 3.749085670716313e-01 3.749085670716021e-01 2.92544e-14 9.07219e-13 ----------------------------------------------------------------------------------------------------- 12 Cn 1 -2.814941124408779e-01 -2.814941124408801e-01 2.22045e-15 2.04170e-13 2 2.629489218484200e-01 2.629489218483601e-01 5.99520e-14 3.33455e-13 3 2.801196888330043e-01 2.801196888330920e-01 8.77631e-14 1.71752e-13 ----------------------------------------------------------------------------------------------------- 13 Cn 1 -7.852967540111553e-03 -7.852967540120957e-03 9.40394e-15 1.65807e-13 2 -7.097990135525256e-02 -7.097990135522883e-02 2.37310e-14 2.84413e-11 * 3 1.260347556357204e-01 1.260347556357090e-01 1.13243e-14 3.61854e-11 * ----------------------------------------------------------------------------------------------------- 14 Cn 1 -1.909567268937210e-02 -1.909567268940116e-02 2.90636e-14 1.22850e-13 2 -8.105503687407886e-02 -8.105503687406582e-02 1.30451e-14 9.38138e-14 3 1.809320048457281e-02 1.809320048460649e-02 3.36779e-14 8.68496e-13 ----------------------------------------------------------------------------------------------------- 15 Cn 1 4.849880214073914e-01 4.849880214072806e-01 1.10800e-13 2.67175e-13 2 3.822915673241132e-01 3.822915673240587e-01 5.44564e-14 1.17018e-13 3 -6.722388519831934e-01 -6.722388519831884e-01 4.99600e-15 1.42109e-13 ----------------------------------------------------------------------------------------------------- 16 Cn 1 -1.795324790924651e-01 -1.795324790924535e-01 1.16296e-14 1.83381e-13 2 -5.790468045278045e-02 -5.790468045280187e-02 2.14204e-14 4.66113e-13 3 -6.713751978016118e-02 -6.713751978014292e-02 1.82632e-14 4.09922e-13 ----------------------------------------------------------------------------------------------------- 17 Cn 1 -2.535944644502520e+00 -2.535944644502470e+00 5.06262e-14 9.97424e-13 2 -5.489553355793355e-01 -5.489553355794441e-01 1.08580e-13 2.13940e-13 3 -2.552864019278777e+00 -2.552864019278770e+00 6.66134e-15 9.69180e-12 * ----------------------------------------------------------------------------------------------------- 18 Cn 1 2.573080228700114e-01 2.573080228700032e-01 8.27116e-15 1.98785e-13 2 -7.712708969875472e-01 -7.712708969877822e-01 2.34923e-13 1.17406e-12 3 -4.416365008865648e-01 -4.416365008864422e-01 1.22624e-13 6.59084e-13 ----------------------------------------------------------------------------------------------------- 19 Cn 1 2.470699345744872e+00 2.470699345744829e+00 4.30767e-14 1.33094e-12 2 1.050211003246800e-01 1.050211003246241e-01 5.59275e-14 1.30693e-12 3 2.649318002095745e+00 2.649318002096433e+00 6.88338e-13 1.68088e-12 ----------------------------------------------------------------------------------------------------- 20 Cn 1 -2.231587873679532e-01 -2.231587873679041e-01 4.91829e-14 3.47861e-13 2 4.222347985530342e-01 4.222347985530520e-01 1.77636e-14 1.93068e-13 3 3.029707941667965e-01 3.029707941668191e-01 2.25930e-14 1.13776e-12 ----------------------------------------------------------------------------------------------------- 21 Cn 1 -1.291150901518467e+00 -1.291150901518300e+00 1.66755e-13 1.18106e-12 2 -6.720323719186807e+00 -6.720323719186628e+00 1.79412e-13 8.49099e-13 3 7.147648947254226e+00 7.147648947254078e+00 1.47438e-13 2.83693e-11 * ----------------------------------------------------------------------------------------------------- 22 Cn 1 2.090282928884896e+00 2.090282928886163e+00 1.26654e-12 2.52687e-13 2 6.978837261278648e-01 6.978837261279168e-01 5.20695e-14 2.60569e-13 3 -1.087507921589637e+00 -1.087507921589614e+00 2.30926e-14 5.76872e-13 ----------------------------------------------------------------------------------------------------- 23 Cn 1 1.034353398823792e-01 1.034353398823978e-01 1.85962e-14 2.06099e-13 2 -3.233055772228839e-01 -3.233055772228505e-01 3.34732e-14 4.59466e-13 3 2.053104719317526e-01 2.053104719316770e-01 7.56339e-14 6.75571e-14 ----------------------------------------------------------------------------------------------------- 24 Cn 1 -1.532315238891997e+00 -1.532315238891920e+00 7.70495e-14 3.60822e-13 2 -2.953113536182394e-02 -2.953113536193859e-02 1.14644e-13 2.53901e-13 3 1.176915130552468e+00 1.176915130552450e+00 1.84297e-14 5.23359e-13 ----------------------------------------------------------------------------------------------------- 25 Cn 1 -4.137407647323214e-01 -4.137407647322528e-01 6.85563e-14 9.76996e-13 2 -2.906483327263465e-01 -2.906483327263499e-01 3.44169e-15 4.60409e-13 3 -3.438618767543196e-01 -3.438618767543190e-01 5.55112e-16 2.54019e-13 ----------------------------------------------------------------------------------------------------- 26 Cn 1 -1.759657073440642e-01 -1.759657073439984e-01 6.58362e-14 1.08679e-11 * 2 2.180366190876005e+00 2.180366190876617e+00 6.12399e-13 7.68718e-13 3 -1.922499797918943e+00 -1.922499797919439e+00 4.96714e-13 1.13731e-12 ----------------------------------------------------------------------------------------------------- 27 Cn 1 -1.570433926612921e+00 -1.570433926613129e+00 2.07834e-13 6.73905e-13 2 -2.192581648619417e+00 -2.192581648619488e+00 7.10543e-14 1.82920e-12 3 3.100897968332873e+00 3.100897968332740e+00 1.32783e-13 1.51079e-12 ----------------------------------------------------------------------------------------------------- 28 Cn 1 -3.136713616017325e-02 -3.136713616030026e-02 1.27010e-13 2.17368e-13 2 1.320324176403318e-01 1.320324176403098e-01 2.19547e-14 3.97099e-13 3 2.468649410391077e-01 2.468649410391505e-01 4.27436e-14 2.01172e-13 ----------------------------------------------------------------------------------------------------- 29 Cn 1 6.507087653189065e-01 6.507087653189303e-01 2.37588e-14 1.06359e-13 2 -1.818792736116330e+00 -1.818792736116333e+00 3.10862e-15 6.51701e-13 3 -1.971750182569926e+00 -1.971750182569823e+00 1.02363e-13 7.80043e-13 ----------------------------------------------------------------------------------------------------- 30 Cn 1 8.642413162449054e-01 8.642413162448467e-01 5.87308e-14 1.37090e-12 2 8.807234744735126e-01 8.807234744733735e-01 1.39111e-13 7.15095e-13 3 -1.048749368315210e-01 -1.048749368315016e-01 1.94150e-14 1.12453e-12 ----------------------------------------------------------------------------------------------------- 31 Cn 1 1.856222993798898e-01 1.856222993799523e-01 6.24778e-14 7.68829e-13 2 3.199170317969326e-01 3.199170317969267e-01 5.99520e-15 4.97824e-13 3 1.998380028078796e-01 1.998380028078668e-01 1.28508e-14 5.86392e-13 ----------------------------------------------------------------------------------------------------- 32 Cn 1 5.494147324345052e-01 5.494147324345482e-01 4.29656e-14 1.41331e-13 2 1.962778356868164e+00 1.962778356868695e+00 5.30909e-13 2.03637e-12 3 1.759066365486437e+00 1.759066365486428e+00 8.65974e-15 1.72529e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 4.04913e-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 = 3.46565246582 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 -2.528771083094886e+00 -2.528771083095042e+00 1.55431e-13 5.83711e-12 2 -4.273309848105880e+00 -4.273309848099058e+00 6.82210e-12 1.17906e-11 3 -8.290542097340056e+00 -8.290542097340209e+00 1.52767e-13 2.35385e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 -3.795539972350046e+01 -3.795539972350134e+01 8.81073e-13 4.11049e-11 2 -2.123931367265479e+01 -2.123931367265108e+01 3.71614e-12 1.57776e-11 3 -1.925142378635843e+01 -1.925142378635920e+01 7.70939e-13 8.24230e-12 ----------------------------------------------------------------------------------------------------- 3 Co 1 6.607423670219941e+00 6.607423670216206e+00 3.73479e-12 1.69491e-11 2 -2.070197502614429e+01 -2.070197502614388e+01 4.15668e-13 2.08459e-10 * 3 3.193033565154365e+00 3.193033565149515e+00 4.85079e-12 1.63514e-11 ----------------------------------------------------------------------------------------------------- 4 Co 1 -6.743881073273514e+00 -6.743881073269177e+00 4.33786e-12 1.36788e-11 2 7.000885525951695e+00 7.000885525951005e+00 6.90115e-13 6.74305e-12 3 1.504473641441572e+01 1.504473641441357e+01 2.15472e-12 2.65921e-11 ----------------------------------------------------------------------------------------------------- 5 Co 1 4.974156741277397e+00 4.974156741272505e+00 4.89209e-12 1.29017e-11 2 -4.690132098784699e+00 -4.690132098786777e+00 2.07834e-12 8.41105e-12 3 -2.611839572301343e+00 -2.611839572305855e+00 4.51195e-12 1.34945e-11 ----------------------------------------------------------------------------------------------------- 6 Co 1 2.893124484483415e+01 2.893124484484274e+01 8.58691e-12 1.99307e-11 2 -1.267544736633419e+01 -1.267544736634051e+01 6.32561e-12 4.31299e-12 3 -3.414446532788640e+01 -3.414446532788444e+01 1.96110e-12 3.80567e-11 ----------------------------------------------------------------------------------------------------- 7 Co 1 -7.888452189229735e-01 -7.888452189260374e-01 3.06388e-12 2.34446e-12 2 -7.223543957050739e+00 -7.223543957055327e+00 4.58744e-12 1.62839e-11 3 1.833554567733565e-01 1.833554567729911e-01 3.65347e-13 3.08214e-11 ----------------------------------------------------------------------------------------------------- 8 Co 1 -2.194844050670000e+01 -2.194844050670045e+01 4.51195e-13 5.59801e-11 2 -3.829006649420189e+01 -3.829006649419861e+01 3.28981e-12 3.43121e-11 3 7.444972193506976e+01 7.444972193506625e+01 3.51008e-12 4.40110e-11 ----------------------------------------------------------------------------------------------------- 9 Co 1 -2.878692901423929e+01 -2.878692901424193e+01 2.63967e-12 8.24940e-12 2 -1.311770863162017e+01 -1.311770863162448e+01 4.30411e-12 7.43228e-12 3 -1.038311005162615e+01 -1.038311005162422e+01 1.93090e-12 1.61524e-11 ----------------------------------------------------------------------------------------------------- 10 Co 1 1.155604901417389e+01 1.155604901417407e+01 1.79412e-13 5.96732e-11 2 3.638105928553937e+01 3.638105928554069e+01 1.31450e-12 2.30429e-11 3 -2.060152362757193e+01 -2.060152362757711e+01 5.18341e-12 2.27587e-11 ----------------------------------------------------------------------------------------------------- 11 Co 1 -2.905142971498509e+01 -2.905142971496839e+01 1.67013e-11 2.58922e-11 2 -9.365119294926039e+01 -9.365119294926417e+01 3.78009e-12 3.17613e-11 3 -4.216694951137362e+01 -4.216694951137779e+01 4.16378e-12 3.44258e-11 ----------------------------------------------------------------------------------------------------- 12 Co 1 -2.571417863349647e+01 -2.571417863350338e+01 6.90648e-12 5.91456e-11 2 1.044810688600859e+02 1.044810688600771e+02 8.79652e-12 1.60156e-10 * 3 -1.116798577509247e+02 -1.116798577509134e+02 1.12976e-11 2.37605e-11 ----------------------------------------------------------------------------------------------------- 13 Co 1 2.631941022913881e+01 2.631941022914212e+01 3.30758e-12 2.57394e-11 2 6.544507428831157e+01 6.544507428831908e+01 7.50333e-12 2.13873e-11 3 -4.558401859282706e+01 -4.558401859283033e+01 3.26850e-12 5.21609e-11 ----------------------------------------------------------------------------------------------------- 14 Co 1 -8.555182154988870e-01 -8.555182154972945e-01 1.59250e-12 1.73730e-11 2 2.077851026791650e+00 2.077851026792830e+00 1.18039e-12 7.28573e-12 3 -3.054911747053680e+00 -3.054911747050959e+00 2.72049e-12 2.65477e-11 ----------------------------------------------------------------------------------------------------- 15 Co 1 4.596391749045428e+00 4.596391749048336e+00 2.90790e-12 3.23315e-11 2 1.448374982917668e+01 1.448374982918271e+01 6.03784e-12 1.19113e-09 * 3 1.494002960526422e+01 1.494002960525554e+01 8.67928e-12 7.39444e-11 ----------------------------------------------------------------------------------------------------- 16 Co 1 5.167505407959718e+01 5.167505407958693e+01 1.02531e-11 2.90825e-11 2 3.310424025899444e+01 3.310424025900051e+01 6.07514e-12 3.84759e-11 3 2.476938357012994e+00 2.476938357014068e+00 1.07336e-12 3.06737e-11 ----------------------------------------------------------------------------------------------------- 17 Co 1 -2.352935926072323e+01 -2.352935926072277e+01 4.54747e-13 4.71161e-11 2 -1.156658577529340e+01 -1.156658577529837e+01 4.97025e-12 5.55538e-11 3 -2.264831742331723e+01 -2.264831742331590e+01 1.32871e-12 1.31486e-11 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.149101992457161e+01 -1.149101992457452e+01 2.90612e-12 2.54143e-11 2 1.996233016952743e+01 1.996233016952527e+01 2.16005e-12 1.73728e-11 3 -1.249282228644848e+01 -1.249282228644835e+01 1.29674e-13 3.00400e-11 ----------------------------------------------------------------------------------------------------- 19 Co 1 2.317620828256621e+01 2.317620828256332e+01 2.88836e-12 1.33227e-11 2 -1.012613766811997e+01 -1.012613766812972e+01 9.74687e-12 4.12683e-11 3 1.676322611477663e+01 1.676322611477051e+01 6.12133e-12 7.02155e-10 * ----------------------------------------------------------------------------------------------------- 20 Co 1 -1.248878420718048e+01 -1.248878420717468e+01 5.79448e-12 3.71081e-12 2 1.329372660103885e+01 1.329372660103969e+01 8.41993e-13 2.62297e-11 3 6.335867206029454e+00 6.335867206028126e+00 1.32871e-12 4.67049e-11 ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.054249417026507e+01 -1.054249417026482e+01 2.50466e-13 1.42393e-11 2 -1.763273010645811e+01 -1.763273010645591e+01 2.19558e-12 1.95861e-11 3 -6.667014814804550e+00 -6.667014814808247e+00 3.69660e-12 1.61728e-11 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.770499902643057e+01 1.770499902643219e+01 1.61293e-12 4.52012e-11 2 1.273051824318705e+01 1.273051824318252e+01 4.52971e-12 2.74483e-11 3 7.989456271983881e+00 7.989456271990675e+00 6.79368e-12 3.65130e-12 ----------------------------------------------------------------------------------------------------- 23 Co 1 3.577393406661995e+00 3.577393406659910e+00 2.08455e-12 1.47322e-11 2 1.413390924947764e+00 1.413390924944750e+00 3.01426e-12 1.18185e-11 3 3.686502701861831e+00 3.686502701870842e+00 9.01101e-12 1.51084e-11 ----------------------------------------------------------------------------------------------------- 24 Co 1 2.774453032736315e+01 2.774453032735799e+01 5.16565e-12 4.69385e-11 2 -2.614873055796390e+01 -2.614873055796041e+01 3.49587e-12 3.34666e-12 3 3.304367036119758e+01 3.304367036119022e+01 7.35412e-12 1.54685e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.140254256225540e+01 -1.140254256225851e+01 3.10507e-12 2.76774e-11 2 -1.209714771666100e+02 -1.209714771666212e+02 1.12266e-11 6.68763e-11 3 9.341454891318632e+01 9.341454891318864e+01 2.31637e-12 8.18687e-11 ----------------------------------------------------------------------------------------------------- 26 Co 1 1.055692193154647e+01 1.055692193154707e+01 6.00409e-13 5.76037e-11 2 5.103175361604773e+01 5.103175361605079e+01 3.05533e-12 1.23350e-11 3 4.280658223026403e+01 4.280658223027006e+01 6.02540e-12 1.66978e-11 ----------------------------------------------------------------------------------------------------- 27 Co 1 -2.707430588190784e+01 -2.707430588190120e+01 6.64357e-12 5.63638e-11 2 1.777937280400393e+01 1.777937280399872e+01 5.21183e-12 2.87308e-11 3 2.164705075368125e+01 2.164705075367655e+01 4.70735e-12 1.34364e-11 ----------------------------------------------------------------------------------------------------- 28 Co 1 -4.461814235515808e+00 -4.461814235506380e+00 9.42801e-12 4.04334e-11 2 1.823260746939326e+01 1.823260746939224e+01 1.02318e-12 4.01243e-11 3 2.394122109650630e+01 2.394122109650671e+01 4.05009e-13 1.69322e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 4.039121084127962e+01 4.039121084128660e+01 6.97753e-12 4.08349e-11 2 7.033862370711657e+00 7.033862370717136e+00 5.47917e-12 3.00711e-11 3 -1.462671956898193e+01 -1.462671956898338e+01 1.45839e-12 3.57012e-11 ----------------------------------------------------------------------------------------------------- 30 Co 1 3.068353776337291e+00 3.068353776329727e+00 7.56328e-12 3.19988e-11 2 1.879364289606274e+01 1.879364289605663e+01 6.10711e-12 2.58886e-11 3 -2.799622867612086e+01 -2.799622867612339e+01 2.52243e-12 2.05098e-11 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.703026237591132e+01 1.703026237590838e+01 2.94165e-12 3.23475e-11 2 -3.848948645088895e+01 -3.848948645088966e+01 7.10543e-13 2.52101e-11 3 2.190741643022770e+01 2.190741643021614e+01 1.15641e-11 2.46914e-11 ----------------------------------------------------------------------------------------------------- 32 Co 1 -2.254589687025239e+01 -2.254589687025277e+01 3.76588e-13 2.59384e-11 2 1.755270359971972e+01 1.755270359972980e+01 1.00790e-11 1.61862e-11 3 3.763874215309988e-01 3.763874215305485e-01 4.50306e-13 8.40344e-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 dicontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 3.88401e-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 = Cr | a0 = 3.82322978973 | (Configuration in file "config-Cr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cr 1 -7.264788903450616e+00 -7.264788903450786e+00 1.69642e-13 4.02611e-12 2 -4.387999633511649e+00 -4.387999633511318e+00 3.31291e-13 5.47384e-12 3 -6.115501159445214e+00 -6.115501159439392e+00 5.82201e-12 6.92868e-12 ----------------------------------------------------------------------------------------------------- 2 Cr 1 -1.734191895240024e+00 -1.734191895238484e+00 1.54077e-12 9.90608e-12 2 4.238968635682903e+01 4.238968635683035e+01 1.32161e-12 5.12301e-12 3 -7.352547302768687e+01 -7.352547302769214e+01 5.27223e-12 1.08571e-11 ----------------------------------------------------------------------------------------------------- 3 Cr 1 3.609385310590658e+00 3.609385310589811e+00 8.47322e-13 1.09881e-11 2 -5.324834001524858e+01 -5.324834001524685e+01 1.73372e-12 2.48477e-11 3 4.297112652463311e+01 4.297112652463660e+01 3.48166e-12 7.42517e-12 ----------------------------------------------------------------------------------------------------- 4 Cr 1 -1.933405829257152e+01 -1.933405829256826e+01 3.26494e-12 1.59872e-11 2 -2.062899454367138e+00 -2.062899454366600e+00 5.37792e-13 6.12044e-12 3 2.692440595185688e+01 2.692440595186168e+01 4.79261e-12 2.28297e-11 ----------------------------------------------------------------------------------------------------- 5 Cr 1 -1.459044745008194e+01 -1.459044745008146e+01 4.83169e-13 1.13047e-11 2 -3.225557293325195e+00 -3.225557293325573e+00 3.78808e-13 4.24771e-12 3 -1.648446494121176e+01 -1.648446494120987e+01 1.89360e-12 9.18376e-12 ----------------------------------------------------------------------------------------------------- 6 Cr 1 2.306955949362880e+00 2.306955949363228e+00 3.48166e-13 7.93099e-12 2 -3.355471766917689e+00 -3.355471766919109e+00 1.42020e-12 1.39340e-10 3 2.976344941298029e-01 2.976344941298629e-01 6.00631e-14 1.89269e-11 ----------------------------------------------------------------------------------------------------- 7 Cr 1 1.333832168458265e+01 1.333832168458213e+01 5.24025e-13 5.66480e-12 2 2.586823108427410e+00 2.586823108428611e+00 1.20171e-12 1.23612e-11 3 1.605183848717965e+01 1.605183848717963e+01 2.13163e-14 5.63887e-11 ----------------------------------------------------------------------------------------------------- 8 Cr 1 3.451857392926337e+01 3.451857392926467e+01 1.30029e-12 2.56222e-11 2 1.613195737693287e+01 1.613195737693064e+01 2.23110e-12 4.09237e-11 3 2.908812751191258e+01 2.908812751191175e+01 8.34888e-13 8.15277e-11 ----------------------------------------------------------------------------------------------------- 9 Cr 1 2.167319443871826e+00 2.167319443875454e+00 3.62776e-12 1.80114e-11 2 1.993734898900646e+01 1.993734898901129e+01 4.82459e-12 2.45812e-11 3 -1.505329749505704e+01 -1.505329749505322e+01 3.81384e-12 2.64535e-11 ----------------------------------------------------------------------------------------------------- 10 Cr 1 -4.770139947079215e+00 -4.770139947079106e+00 1.08358e-13 4.59153e-11 2 3.858631609356681e+00 3.858631609354250e+00 2.43094e-12 4.38227e-12 3 4.424525934882921e+00 4.424525934880306e+00 2.61569e-12 1.53424e-11 ----------------------------------------------------------------------------------------------------- 11 Cr 1 1.082852577288579e+00 1.082852577283260e+00 5.31819e-12 2.22886e-11 2 -3.378355329435254e+01 -3.378355329434035e+01 1.21858e-11 3.50227e-11 3 -2.863959119237484e+01 -2.863959119236359e+01 1.12514e-11 7.22729e-11 ----------------------------------------------------------------------------------------------------- 12 Cr 1 -7.562548823207952e+00 -7.562548823212423e+00 4.47109e-12 2.60343e-11 2 -9.659214330518065e-02 -9.659214330293647e-02 2.24418e-12 1.58640e-11 3 -9.837094948540985e+00 -9.837094948539848e+00 1.13687e-12 1.18536e-11 ----------------------------------------------------------------------------------------------------- 13 Cr 1 2.331678225404813e+00 2.331678225399779e+00 5.03464e-12 5.53118e-11 2 -2.024529615191744e+00 -2.024529615186682e+00 5.06173e-12 7.04814e-12 3 4.360117604800586e+00 4.360117604788472e+00 1.21139e-11 8.34381e-11 ----------------------------------------------------------------------------------------------------- 14 Cr 1 -1.640801800561076e+00 -1.640801800556952e+00 4.12359e-12 8.69593e-12 2 -1.104342267359560e+00 -1.104342267371446e+00 1.18858e-11 4.25955e-11 3 1.875199160855527e-01 1.875199160876116e-01 2.05883e-12 4.94008e-11 ----------------------------------------------------------------------------------------------------- 15 Cr 1 1.417279928606391e+00 1.417279928601606e+00 4.78462e-12 5.00178e-11 2 -1.945392301252238e+01 -1.945392301253271e+01 1.03277e-11 1.98987e-11 3 -1.367600377033048e+01 -1.367600377034218e+01 1.16955e-11 3.49747e-11 ----------------------------------------------------------------------------------------------------- 16 Cr 1 -4.393883957991457e+01 -4.393883957991243e+01 2.14584e-12 4.95248e-12 2 4.680063829792472e+00 4.680063829794335e+00 1.86340e-12 1.25935e-11 3 -4.242306053902480e+01 -4.242306053902501e+01 2.13163e-13 5.02425e-11 ----------------------------------------------------------------------------------------------------- 17 Cr 1 -2.162819245543047e+01 -2.162819245543364e+01 3.17257e-12 4.56453e-11 2 -2.646214805977833e+01 -2.646214805977721e+01 1.11910e-12 1.77387e-11 3 5.240005118867542e+00 5.240005118878085e+00 1.05427e-11 6.00577e-11 ----------------------------------------------------------------------------------------------------- 18 Cr 1 2.874792279663025e+01 2.874792279663096e+01 7.03437e-13 5.21883e-10 * 2 2.677123806315764e+01 2.677123806314588e+01 1.17666e-11 2.89475e-11 3 -1.130801082741786e+01 -1.130801082741807e+01 2.14939e-13 2.10747e-11 ----------------------------------------------------------------------------------------------------- 19 Cr 1 -1.414087024108466e+00 -1.414087024107330e+00 1.13598e-12 5.43467e-11 2 -2.777534751527700e+00 -2.777534751531904e+00 4.20464e-12 6.91201e-09 * 3 5.830506565188998e+00 5.830506565187227e+00 1.77103e-12 4.43938e-11 ----------------------------------------------------------------------------------------------------- 20 Cr 1 -1.115002753527289e+01 -1.115002753525951e+01 1.33795e-11 2.50626e-11 2 -1.561777404668696e+01 -1.561777404668746e+01 4.95604e-13 3.18021e-11 3 2.125348467747410e+01 2.125348467747376e+01 3.41061e-13 4.97984e-11 ----------------------------------------------------------------------------------------------------- 21 Cr 1 2.157537275841672e-01 2.157537275772752e-01 6.89199e-12 1.99045e-11 2 1.454216485807465e+00 1.454216485812391e+00 4.92539e-12 1.62370e-11 3 -6.148525922874589e+00 -6.148525922876003e+00 1.41398e-12 1.09361e-11 ----------------------------------------------------------------------------------------------------- 22 Cr 1 5.232183166881687e+00 5.232183166878631e+00 3.05622e-12 1.96874e-11 2 8.422695385827797e+00 8.422695385828995e+00 1.19726e-12 2.32419e-11 3 -1.877198914923622e+01 -1.877198914923309e+01 3.13705e-12 3.07203e-11 ----------------------------------------------------------------------------------------------------- 23 Cr 1 2.044529609027753e-01 2.044529609017191e-01 1.05621e-12 2.25397e-11 2 -8.416400353987775e+00 -8.416400353990813e+00 3.03757e-12 1.17216e-10 3 1.018388802355924e+01 1.018388802355955e+01 3.09086e-13 1.85345e-11 ----------------------------------------------------------------------------------------------------- 24 Cr 1 -3.302320345923503e+01 -3.302320345922869e+01 6.33804e-12 9.85310e-11 2 -5.421295310445221e+01 -5.421295310445502e+01 2.80664e-12 1.41611e-11 3 3.478096793059206e+01 3.478096793058533e+01 6.73595e-12 1.05587e-11 ----------------------------------------------------------------------------------------------------- 25 Cr 1 -1.951509606005642e+01 -1.951509606005399e+01 2.43006e-12 5.34257e-11 2 -3.653916014182206e+01 -3.653916014182785e+01 5.79092e-12 3.89733e-11 3 -5.979660688431007e+01 -5.979660688429987e+01 1.02034e-11 4.84022e-11 ----------------------------------------------------------------------------------------------------- 26 Cr 1 3.070761089319225e+01 3.070761089319044e+01 1.80833e-12 1.95780e-09 * 2 3.556612992334078e+01 3.556612992334324e+01 2.45848e-12 1.47082e-11 3 6.959624401362780e+00 6.959624401366505e+00 3.72502e-12 3.94982e-11 ----------------------------------------------------------------------------------------------------- 27 Cr 1 2.555362942977823e+01 2.555362942976852e+01 9.70957e-12 2.32490e-11 2 -3.236007007826284e+01 -3.236007007826579e+01 2.94875e-12 1.90639e-11 3 1.004784440257402e+01 1.004784440257336e+01 6.57252e-13 7.45359e-12 ----------------------------------------------------------------------------------------------------- 28 Cr 1 -2.898969259121138e+01 -2.898969259121778e+01 6.39844e-12 1.44453e-11 2 6.794337965545411e+01 6.794337965545722e+01 3.11218e-12 3.53961e-09 * 3 5.602082068929325e+01 5.602082068929678e+01 3.53140e-12 5.49463e-11 ----------------------------------------------------------------------------------------------------- 29 Cr 1 -2.827907270844710e+01 -2.827907270844484e+01 2.25953e-12 6.97611e-11 2 1.495904375645847e+01 1.495904375646162e+01 3.14948e-12 1.40972e-11 3 -5.115361070838719e+01 -5.115361070838552e+01 1.66978e-12 9.74048e-10 * ----------------------------------------------------------------------------------------------------- 30 Cr 1 4.366300046614757e+01 4.366300046614656e+01 1.01608e-12 7.60281e-11 2 1.984225856818770e+01 1.984225856819517e+01 7.47491e-12 4.76206e-11 3 5.664444152844357e+01 5.664444152843910e+01 4.47642e-12 2.12452e-11 ----------------------------------------------------------------------------------------------------- 31 Cr 1 4.091590882484220e+01 4.091590882484552e+01 3.31823e-12 3.99396e-11 2 2.631696641486256e+01 2.631696641486528e+01 2.72138e-12 1.19940e-11 3 2.114251875476055e+01 2.114251875475443e+01 6.11777e-12 3.18039e-11 ----------------------------------------------------------------------------------------------------- 32 Cr 1 8.822359210938346e+00 8.822359210935456e+00 2.89013e-12 3.09601e-11 2 8.268809509178055e+00 8.268809509190081e+00 1.20259e-11 4.85212e-11 3 5.238320483007567e-01 5.238320483006482e-01 1.08469e-13 4.47220e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 3.19438e-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 = 6.71128368378 | (Configuration in file "config-Cs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -1.873112862985826e+00 -1.873112862985983e+00 1.56319e-13 9.89875e-13 2 -1.845258823055107e+00 -1.845258823054937e+00 1.70530e-13 3.87002e-12 3 -1.759667559851880e+00 -1.759667559851696e+00 1.83853e-13 1.32960e-12 ----------------------------------------------------------------------------------------------------- 2 Cs 1 4.161771892574979e-01 4.161771892574479e-01 4.99600e-14 1.30879e-12 2 2.977002818328253e+00 2.977002818328139e+00 1.14575e-13 2.83373e-12 3 -2.890053522670151e+00 -2.890053522669124e+00 1.02762e-12 6.69731e-12 ----------------------------------------------------------------------------------------------------- 3 Cs 1 -1.128697109353594e+00 -1.128697109353642e+00 4.86278e-14 2.46692e-12 2 -2.850257538216927e+00 -2.850257538214883e+00 2.04370e-12 1.96643e-12 3 3.974730314298077e+00 3.974730314298032e+00 4.48530e-14 4.87743e-12 ----------------------------------------------------------------------------------------------------- 4 Cs 1 -1.327313549644143e+00 -1.327313549643866e+00 2.76223e-13 5.81535e-13 2 1.689221368205871e+00 1.689221368205637e+00 2.33813e-13 1.57896e-12 3 1.575650641334406e+00 1.575650641335139e+00 7.32747e-13 1.83831e-12 ----------------------------------------------------------------------------------------------------- 5 Cs 1 1.138003539043353e+00 1.138003539043183e+00 1.70530e-13 2.72449e-12 2 -8.059844166595893e-01 -8.059844166595664e-01 2.28706e-14 4.37517e-12 3 -2.334359920332612e+00 -2.334359920332449e+00 1.62537e-13 5.80647e-12 ----------------------------------------------------------------------------------------------------- 6 Cs 1 -3.842546319404999e-01 -3.842546319420079e-01 1.50807e-12 4.49474e-12 2 2.506048297484820e-01 2.506048297476010e-01 8.81017e-13 2.94498e-12 3 -1.190561353348079e-01 -1.190561353344876e-01 3.20313e-13 4.48895e-12 ----------------------------------------------------------------------------------------------------- 7 Cs 1 7.005120416436929e-01 7.005120416440618e-01 3.68927e-13 2.06046e-12 2 -7.034418775633271e-02 -7.034418775608876e-02 2.43944e-13 9.86558e-13 3 1.229773173192048e+00 1.229773173192818e+00 7.69607e-13 2.09610e-12 ----------------------------------------------------------------------------------------------------- 8 Cs 1 1.603052539557107e+00 1.603052539557278e+00 1.71418e-13 2.63656e-12 2 1.318551444303481e+00 1.318551444303413e+00 6.83897e-14 4.74687e-12 3 3.319735018115854e-01 3.319735018112537e-01 3.31679e-13 1.17478e-12 ----------------------------------------------------------------------------------------------------- 9 Cs 1 -1.444022840493313e+00 -1.444022840493198e+00 1.15463e-13 1.98419e-12 2 -1.783444198255360e+00 -1.783444198255485e+00 1.25455e-13 5.38036e-12 3 -9.854717128732456e-01 -9.854717128736250e-01 3.79363e-13 1.03645e-11 ----------------------------------------------------------------------------------------------------- 10 Cs 1 9.930343676255785e-01 9.930343676248859e-01 6.92557e-13 2.90734e-12 2 1.125038451638410e+00 1.125038451637962e+00 4.48086e-13 1.57416e-11 3 3.537084504145206e-01 3.537084504148499e-01 3.29237e-13 1.64868e-12 ----------------------------------------------------------------------------------------------------- 11 Cs 1 -1.120465985257881e+00 -1.120465985257864e+00 1.66533e-14 5.46230e-12 2 5.200762890570734e-01 5.200762890577486e-01 6.75238e-13 5.32907e-12 3 1.647561361151005e+00 1.647561361150404e+00 6.01519e-13 4.00213e-12 ----------------------------------------------------------------------------------------------------- 12 Cs 1 -1.670180601007552e+00 -1.670180601007303e+00 2.48690e-13 2.62381e-11 2 1.523667521385457e+00 1.523667521383940e+00 1.51745e-12 5.85265e-12 3 -2.206822662784158e+00 -2.206822662784179e+00 2.13163e-14 6.78568e-12 ----------------------------------------------------------------------------------------------------- 13 Cs 1 1.438378951478274e+00 1.438378951477952e+00 3.21743e-13 2.55618e-12 2 -4.846857120374559e-01 -4.846857120385193e-01 1.06343e-12 4.01856e-12 3 -1.662940954335550e+00 -1.662940954335005e+00 5.45342e-13 1.20617e-11 ----------------------------------------------------------------------------------------------------- 14 Cs 1 5.124539383241832e-01 5.124539383234258e-01 7.57394e-13 1.26792e-11 2 1.472665133522637e+00 1.472665133522919e+00 2.81997e-13 2.84217e-12 3 -1.995769090842061e+00 -1.995769090840370e+00 1.69087e-12 2.42273e-12 ----------------------------------------------------------------------------------------------------- 15 Cs 1 1.975349267635755e-01 1.975349267634148e-01 1.60649e-13 5.34869e-12 2 -1.836881610881342e+00 -1.836881610881416e+00 7.34968e-14 1.11662e-11 3 1.700563668342346e+00 1.700563668342942e+00 5.95968e-13 2.39253e-12 ----------------------------------------------------------------------------------------------------- 16 Cs 1 -2.299945035767577e+00 -2.299945035768757e+00 1.17950e-12 5.94147e-12 2 5.918662264383177e-01 5.918662264381608e-01 1.56875e-13 3.09952e-12 3 -5.316887930482809e-01 -5.316887930494185e-01 1.13765e-12 2.24909e-12 ----------------------------------------------------------------------------------------------------- 17 Cs 1 3.133373210379793e-02 3.133373210333674e-02 4.61187e-13 2.77212e-12 2 -1.668460448919043e-01 -1.668460448916308e-01 2.73531e-13 1.22169e-11 3 -2.166769182346089e-01 -2.166769182342794e-01 3.29459e-13 4.24971e-12 ----------------------------------------------------------------------------------------------------- 18 Cs 1 1.660832945088595e+00 1.660832945089240e+00 6.45262e-13 7.38081e-11 * 2 -1.395246602703232e+00 -1.395246602705891e+00 2.65943e-12 5.69300e-12 3 -3.207758375144569e+00 -3.207758375137949e+00 6.62004e-12 1.00719e-11 ----------------------------------------------------------------------------------------------------- 19 Cs 1 -1.360554052239151e+00 -1.360554052237204e+00 1.94778e-12 9.67826e-12 2 -6.369580028692543e-01 -6.369580028694444e-01 1.90070e-13 1.71330e-11 3 5.817257271253428e-01 5.817257271245966e-01 7.46181e-13 4.52749e-12 ----------------------------------------------------------------------------------------------------- 20 Cs 1 -2.551488885617051e+00 -2.551488885616722e+00 3.29070e-13 1.22480e-11 2 -2.058729535487169e+00 -2.058729535487748e+00 5.79536e-13 1.75158e-11 3 1.892156659294695e+00 1.892156659295976e+00 1.28142e-12 2.43849e-12 ----------------------------------------------------------------------------------------------------- 21 Cs 1 1.076829211714377e+00 1.076829211715495e+00 1.11799e-12 5.44564e-12 2 -7.580643793989720e-01 -7.580643793952849e-01 3.68705e-12 4.82658e-12 3 -5.802078228153944e-01 -5.802078228151590e-01 2.35367e-13 2.29439e-12 ----------------------------------------------------------------------------------------------------- 22 Cs 1 1.583020779829575e-02 1.583020779678953e-02 1.50623e-12 5.67319e-12 2 -2.796200582284798e-01 -2.796200582290021e-01 5.22304e-13 3.79730e-12 3 1.912812045451041e-01 1.912812045449679e-01 1.36197e-13 8.90341e-12 ----------------------------------------------------------------------------------------------------- 23 Cs 1 3.958613213607375e-01 3.958613213585504e-01 2.18714e-12 3.18029e-12 2 -3.869504703453469e-01 -3.869504703459743e-01 6.27387e-13 1.09061e-11 3 2.319261233873066e-02 2.319261233872754e-02 3.11209e-15 9.33854e-12 ----------------------------------------------------------------------------------------------------- 24 Cs 1 1.311707978360183e+00 1.311707978360393e+00 2.10720e-13 9.92739e-12 2 1.852792224096351e+00 1.852792224098007e+00 1.65623e-12 5.69100e-12 3 7.161751451953894e-01 7.161751451955235e-01 1.34115e-13 7.99272e-12 ----------------------------------------------------------------------------------------------------- 25 Cs 1 -2.278131065998700e+00 -2.278131065997483e+00 1.21725e-12 1.31442e-11 2 -2.031325501592208e+00 -2.031325501592135e+00 7.32747e-14 2.11369e-11 3 -1.447521993517537e+00 -1.447521993516582e+00 9.55014e-13 4.06386e-12 ----------------------------------------------------------------------------------------------------- 26 Cs 1 3.097699323645193e+00 3.097699323645526e+00 3.33067e-13 6.72218e-12 2 1.635907878698212e+00 1.635907878697648e+00 5.63105e-13 1.39229e-11 3 1.351189923841865e+00 1.351189923842207e+00 3.42393e-13 4.22706e-12 ----------------------------------------------------------------------------------------------------- 27 Cs 1 2.120704101781027e+00 2.120704101780023e+00 1.00409e-12 1.00369e-11 2 2.635386623527514e+00 2.635386623526960e+00 5.54223e-13 1.18212e-11 3 1.884766178811814e+00 1.884766178811831e+00 1.68754e-14 1.20524e-11 ----------------------------------------------------------------------------------------------------- 28 Cs 1 -1.836709749710529e-01 -1.836709749706577e-01 3.95184e-13 9.82212e-12 2 7.810591790224491e-01 7.810591790216287e-01 8.20455e-13 8.72646e-12 3 9.105621712046337e-01 9.105621712043457e-01 2.87992e-13 1.50369e-12 ----------------------------------------------------------------------------------------------------- 29 Cs 1 3.826764674845919e-01 3.826764674848079e-01 2.15994e-13 1.96382e-12 2 -9.446336651684080e-01 -9.446336651698642e-01 1.45628e-12 4.51383e-12 3 4.437512378600882e-01 4.437512378582438e-01 1.84436e-12 5.24275e-12 ----------------------------------------------------------------------------------------------------- 30 Cs 1 1.640651956656551e+00 1.640651956657631e+00 1.08002e-12 1.17861e-12 2 -1.519010086237732e-02 -1.519010086232049e-02 5.68295e-14 4.20403e-12 3 8.144557382292066e-01 8.144557382296786e-01 4.72067e-13 1.34767e-11 ----------------------------------------------------------------------------------------------------- 31 Cs 1 -4.078945200659576e-01 -4.078945200653633e-01 5.94247e-13 1.21662e-11 2 -2.261202855412446e-01 -2.261202855422776e-01 1.03301e-12 2.47444e-12 3 -5.005954224759586e-01 -5.005954224771428e-01 1.18427e-12 4.15501e-12 ----------------------------------------------------------------------------------------------------- 32 Cs 1 -7.035426243443121e-01 -7.035426243433404e-01 9.71778e-13 1.54943e-12 2 2.027011459782041e-01 2.027011459774239e-01 7.80154e-13 1.41929e-11 3 8.153731752699529e-01 8.153731752687691e-01 1.18383e-12 9.22407e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 9.51490e-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 = 3.63068675995 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.241168919165272e+00 2.241168919164579e+00 6.93223e-13 8.42615e-12 2 1.697041280404975e+00 1.697041280404834e+00 1.40998e-13 9.98202e-12 3 1.192547882763455e+00 1.192547882767580e+00 4.12448e-12 9.45688e-12 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -5.880675458272179e+01 -5.880675458272562e+01 3.82983e-12 7.90905e-11 2 3.886436727336045e+01 3.886436727336005e+01 4.05009e-13 1.16600e-11 3 -1.533832578962610e+00 -1.533832578959123e+00 3.48654e-12 1.57176e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.074706956996372e+01 2.074706956996360e+01 1.17240e-13 1.59268e-11 2 -3.205204591932112e+01 -3.205204591931918e+01 1.93268e-12 7.17648e-12 3 -3.435327734721267e+01 -3.435327734721270e+01 3.55271e-14 1.97815e-11 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -1.101753517637314e+02 -1.101753517637201e+02 1.12976e-11 2.10889e-11 2 -8.603923718385441e+01 -8.603923718386596e+01 1.15534e-11 2.80096e-11 3 7.539571650784259e+00 7.539571650784850e+00 5.91527e-13 5.85603e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 3.313427779307570e+01 3.313427779306259e+01 1.31024e-11 1.53335e-11 2 -6.593999259732752e+01 -6.593999259732549e+01 2.03215e-12 1.09992e-11 3 3.240108901729737e+00 3.240108901729536e+00 2.01172e-13 2.24558e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 3.701172807408198e+01 3.701172807408244e+01 4.61853e-13 5.51736e-11 2 1.786144081591033e+01 1.786144081591265e+01 2.31992e-12 1.30029e-12 3 -1.988777849480572e+01 -1.988777849480709e+01 1.37845e-12 8.98481e-12 ----------------------------------------------------------------------------------------------------- 7 Cu 1 2.359440486289915e+01 2.359440486290217e+01 3.01625e-12 6.11493e-11 2 5.846391448176951e-01 5.846391448140312e-01 3.66385e-12 4.00475e-11 3 -2.092085835257809e+01 -2.092085835257790e+01 1.91847e-13 2.47020e-11 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.159545498110726e+02 -1.159545498110635e+02 9.09495e-12 7.67244e-11 2 -9.729206760197295e+01 -9.729206760197928e+01 6.33804e-12 6.55547e-11 3 2.050129896881481e+01 2.050129896881120e+01 3.60956e-12 3.08127e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -4.624063746783076e+00 -4.624063746782437e+00 6.38600e-13 4.23244e-11 2 -1.871947953189846e+01 -1.871947953189556e+01 2.90257e-12 2.43148e-11 3 -3.824667754880104e+01 -3.824667754880197e+01 9.30811e-13 1.16877e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -2.737243686063605e+01 -2.737243686063149e+01 4.55813e-12 2.84572e-12 2 2.212033465670709e+01 2.212033465671065e+01 3.56337e-12 1.86233e-11 3 -1.461904955349479e+01 -1.461904955349651e+01 1.72840e-12 1.78435e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 9.576663383289154e+01 9.576663383288430e+01 7.24754e-12 5.13012e-12 2 8.771467538815584e+01 8.771467538812652e+01 2.93170e-11 2.55795e-11 3 2.853702252144323e+01 2.853702252144279e+01 4.40536e-13 1.06613e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.981367613837445e-01 6.981367613822136e-01 1.53089e-12 5.92149e-12 2 3.119219647597102e+01 3.119219647597755e+01 6.53344e-12 2.02185e-11 3 2.863426380875236e+01 2.863426380875806e+01 5.70566e-12 5.73408e-12 ----------------------------------------------------------------------------------------------------- 13 Cu 1 3.990424308117316e+01 3.990424308116462e+01 8.54072e-12 2.92530e-11 2 -1.010180039182616e+01 -1.010180039182617e+01 1.42109e-14 4.69669e-12 3 -2.778196739694890e+01 -2.778196739695125e+01 2.34479e-12 5.03313e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -9.493537019377577e-01 -9.493537019393498e-01 1.59206e-12 5.08833e-11 2 -1.391229016398053e+00 -1.391229016402779e+00 4.72578e-12 1.08178e-11 3 2.856089853131564e+00 2.856089853138992e+00 7.42784e-12 4.25882e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 7.637042843085463e+01 7.637042843085685e+01 2.21689e-12 4.53326e-11 2 1.533874472140947e+02 1.533874472140828e+02 1.18519e-11 6.32667e-11 3 -8.446470369545665e+01 -8.446470369545308e+01 3.56692e-12 1.86446e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.402301195905106e+01 1.402301195905178e+01 7.12319e-13 2.47198e-11 2 1.648007816416782e+01 1.648007816420056e+01 3.27347e-11 3.20419e-11 3 -6.519657036210648e+00 -6.519657036194385e+00 1.62634e-11 1.01245e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -4.729869674138649e+01 -4.729869674137753e+01 8.95994e-12 3.87601e-11 2 -2.255424442798720e+00 -2.255424442778616e+00 2.01035e-11 3.94382e-11 3 -3.187688357963660e+01 -3.187688357963614e+01 4.58300e-13 4.86367e-12 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.359051722880133e+01 1.359051722879203e+01 9.29745e-12 1.96270e-11 2 1.548893219412319e+01 1.548893219412104e+01 2.14762e-12 4.27924e-12 3 1.287885945452829e+01 1.287885945453402e+01 5.72697e-12 2.24709e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 4.257616654047450e+01 4.257616654046736e+01 7.14095e-12 1.29084e-10 2 -1.647752439758070e+01 -1.647752439758389e+01 3.18678e-12 7.15161e-11 3 3.012312686234561e+01 3.012312686234673e+01 1.11200e-12 4.91802e-11 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -2.907706721629665e+01 -2.907706721630216e+01 5.50671e-12 3.97335e-11 2 6.084301648022220e-01 6.084301647884580e-01 1.37640e-11 2.27224e-11 3 1.544278387019737e+01 1.544278387019620e+01 1.16884e-12 4.54392e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.673830836522077e+01 -5.673830836521898e+01 1.79767e-12 6.27551e-11 2 -2.203451771169420e+00 -2.203451771178234e+00 8.81384e-12 3.61724e-11 3 -6.269050133018113e+00 -6.269050133015965e+00 2.14762e-12 3.20348e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.247839914028825e+01 1.247839914028710e+01 1.14397e-12 8.08242e-11 2 -6.275757366803542e+01 -6.275757366805578e+01 2.03642e-11 2.12594e-11 3 6.919689650130067e+01 6.919689650130914e+01 8.46967e-12 2.85354e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 3.278714462798119e+01 3.278714462797882e+01 2.37321e-12 1.97886e-11 2 -1.027661280128792e+01 -1.027661280128708e+01 8.33111e-13 2.36380e-11 3 3.266566994399879e+01 3.266566994399896e+01 1.77636e-13 3.90514e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 6.769713870322052e-01 6.769713870340797e-01 1.87450e-12 2.52887e-11 2 3.211974899613259e+00 3.211974899618999e+00 5.73941e-12 3.68399e-11 3 -6.557959039120516e-01 -6.557959039148125e-01 2.76090e-12 9.53659e-12 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -2.261648181373884e+01 -2.261648181373234e+01 6.50147e-12 2.23288e-11 2 -1.815765149675008e+02 -1.815765149675415e+02 4.06999e-11 1.31593e-10 3 -1.826497401628420e+02 -1.826497401628420e+02 2.84217e-14 7.33564e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.318280841560812e+02 -1.318280841560854e+02 4.20641e-12 1.01750e-11 2 1.718043797449704e+02 1.718043797449934e+02 2.29363e-11 2.65288e-10 * 3 -4.167949210327958e+01 -4.167949210328663e+01 7.04858e-12 1.34506e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.740126603369850e+01 1.740126603369898e+01 4.76064e-13 3.10543e-11 2 -1.076288453548719e+01 -1.076288453548703e+01 1.63425e-13 1.11982e-11 3 6.029335090167827e+01 6.029335090168199e+01 3.71614e-12 7.34843e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -3.708246043264910e+01 -3.708246043263820e+01 1.08997e-11 2.74838e-11 2 1.656696518111250e+02 1.656696518110921e+02 3.29123e-11 1.29711e-09 * 3 1.728578596890688e+02 1.728578596890652e+02 3.60956e-12 3.47313e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 1.604832748340031e+02 1.604832748339881e+02 1.50067e-11 2.92744e-11 2 -1.599132746663683e+02 -1.599132746663269e+02 4.13536e-11 8.00924e-11 3 -1.810371137906959e+01 -1.810371137906931e+01 2.73559e-13 2.31672e-11 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.035386676243476e+00 -1.035386676238588e+00 4.88720e-12 1.49891e-11 2 1.709542082781438e+01 1.709542082781276e+01 1.61648e-12 1.97844e-10 * 3 -6.682734066911338e+00 -6.682734066913998e+00 2.66009e-12 3.82405e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.680059125770972e+00 -4.680059125763476e+00 7.49623e-12 5.30314e-11 2 -4.402057718297228e+00 -4.402057718296015e+00 1.21325e-12 3.95124e-11 3 1.934086364809002e+01 1.934086364809365e+01 3.62732e-12 4.65370e-11 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.475421191745111e+01 2.475421191744645e+01 4.65761e-12 6.92033e-11 2 1.838016115508588e+01 1.838016115509734e+01 1.14611e-11 1.79234e-11 3 3.094489487451322e+01 3.094489487451074e+01 2.47269e-12 4.15668e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 2.26221e-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 = 4.09828281403 | (Configuration in file "config-Db.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Db 1 -4.462550903363943e+01 -4.462550903364195e+01 2.52243e-12 2.07550e-11 2 -6.631744596937457e+01 -6.631744596938029e+01 5.71276e-12 7.77334e-12 3 -3.377890346368858e+01 -3.377890346368842e+01 1.63425e-13 1.04500e-10 ----------------------------------------------------------------------------------------------------- 2 Db 1 1.780862983293108e+02 1.780862983293142e+02 3.35376e-12 4.23199e-11 2 -6.771696425161007e+01 -6.771696425161221e+01 2.14584e-12 1.41540e-11 3 -1.646749723897609e+01 -1.646749723898022e+01 4.12470e-12 2.73808e-11 ----------------------------------------------------------------------------------------------------- 3 Db 1 -1.895917421582206e+01 -1.895917421581175e+01 1.03029e-11 3.54881e-11 2 2.152058731693571e+00 2.152058731695234e+00 1.66311e-12 1.61826e-11 3 -6.925132903108183e+00 -6.925132903110435e+00 2.25153e-12 5.41398e-11 ----------------------------------------------------------------------------------------------------- 4 Db 1 -5.125353194629636e+01 -5.125353194630525e+01 8.89600e-12 3.66782e-11 2 6.260280203592689e+01 6.260280203592094e+01 5.95435e-12 7.68736e-11 3 -2.405409762804246e+01 -2.405409762804448e+01 2.02505e-12 2.02753e-11 ----------------------------------------------------------------------------------------------------- 5 Db 1 -6.507497627797675e+01 -6.507497627798162e+01 4.87432e-12 2.30216e-11 2 -3.332190420515953e+01 -3.332190420515568e+01 3.85114e-12 5.42641e-11 3 -4.967793609044501e+01 -4.967793609045964e+01 1.46301e-11 6.42331e-11 ----------------------------------------------------------------------------------------------------- 6 Db 1 4.720811413867838e+01 4.720811413867603e+01 2.34479e-12 9.02460e-11 2 1.656615777582145e+02 1.656615777582181e+02 3.66640e-12 4.32010e-11 3 -1.496200397341678e+02 -1.496200397341605e+02 7.30438e-12 1.11413e-11 ----------------------------------------------------------------------------------------------------- 7 Db 1 2.395874821598059e+01 2.395874821598221e+01 1.62004e-12 2.71001e-11 2 -1.408657367544722e+02 -1.408657367544793e+02 7.07701e-12 6.34657e-11 3 1.834531700723951e+02 1.834531700723869e+02 8.21387e-12 5.25517e-11 ----------------------------------------------------------------------------------------------------- 8 Db 1 -4.622330086025020e+01 -4.622330086025281e+01 2.60769e-12 2.39169e-11 2 -2.905753765645830e+01 -2.905753765647694e+01 1.86375e-11 3.32676e-11 3 -5.171169978977345e+01 -5.171169978977245e+01 9.94760e-13 7.30438e-11 ----------------------------------------------------------------------------------------------------- 9 Db 1 -1.257276193672316e+02 -1.257276193672421e+02 1.05018e-11 4.30731e-11 2 1.190264977885464e+02 1.190264977885553e+02 8.95284e-12 1.60583e-11 3 -4.855382612755416e+00 -4.855382612755089e+00 3.26850e-13 7.28884e-11 ----------------------------------------------------------------------------------------------------- 10 Db 1 -1.323780382988483e+01 -1.323780382989635e+01 1.15232e-11 2.01137e-11 2 1.331796085549630e+01 1.331796085549638e+01 7.63833e-14 1.51346e-12 3 -1.413026230221480e+01 -1.413026230220592e+01 8.87823e-12 6.53593e-11 ----------------------------------------------------------------------------------------------------- 11 Db 1 4.470478485130121e+01 4.470478485130988e+01 8.66862e-12 3.46034e-11 2 -2.866963451499379e+01 -2.866963451499454e+01 7.53175e-13 7.20643e-10 * 3 -3.412444962742066e+01 -3.412444962741812e+01 2.54374e-12 1.70530e-12 ----------------------------------------------------------------------------------------------------- 12 Db 1 -5.001628136148697e+01 -5.001628136150900e+01 2.20268e-11 4.82174e-11 2 1.468346212292826e+01 1.468346212292863e+01 3.62377e-13 4.08473e-11 3 -3.815954120118673e+01 -3.815954120119462e+01 7.89413e-12 2.95586e-12 ----------------------------------------------------------------------------------------------------- 13 Db 1 -3.084663223634483e+01 -3.084663223633354e+01 1.12941e-11 4.88356e-11 2 -6.116616521940218e+01 -6.116616521940266e+01 4.83169e-13 5.63389e-11 3 -1.074437622512473e+01 -1.074437622511138e+01 1.33475e-11 6.05986e-11 ----------------------------------------------------------------------------------------------------- 14 Db 1 5.289898967901380e+01 5.289898967901678e+01 2.97717e-12 1.33440e-11 2 4.189789030683804e+01 4.189789030683121e+01 6.82121e-12 2.31495e-11 3 -1.921713198221347e+01 -1.921713198222028e+01 6.80345e-12 7.57794e-11 ----------------------------------------------------------------------------------------------------- 15 Db 1 2.663744179698379e+01 2.663744179699234e+01 8.54428e-12 6.48630e-10 * 2 3.249546815341345e+01 3.249546815341787e+01 4.41958e-12 5.44773e-11 3 3.206432620257842e+01 3.206432620257980e+01 1.37845e-12 3.38432e-11 ----------------------------------------------------------------------------------------------------- 16 Db 1 -1.747797487251047e+01 -1.747797487249571e+01 1.47544e-11 4.06629e-10 * 2 -3.494697861072685e+00 -3.494697861062776e+00 9.90896e-12 9.83302e-11 3 3.571020741902077e+01 3.571020741902278e+01 2.01084e-12 3.19886e-11 ----------------------------------------------------------------------------------------------------- 17 Db 1 -2.035245378316037e+01 -2.035245378313940e+01 2.09681e-11 1.92824e-10 2 -6.757898426850350e+01 -6.757898426850134e+01 2.16005e-12 2.39908e-10 * 3 3.581099402472644e+01 3.581099402472465e+01 1.79057e-12 4.42668e-11 ----------------------------------------------------------------------------------------------------- 18 Db 1 8.285472087929276e+01 8.285472087929315e+01 3.97904e-13 4.14104e-11 2 3.706109474756524e+01 3.706109474756210e+01 3.14060e-12 4.25473e-11 3 2.142124309443815e+01 2.142124309443713e+01 1.01252e-12 3.89981e-11 ----------------------------------------------------------------------------------------------------- 19 Db 1 -1.543439850248460e+00 -1.543439850248313e+00 1.46549e-13 7.61562e-11 2 -2.276534161690090e+01 -2.276534161690437e+01 3.46745e-12 6.85709e-11 3 2.900752447256449e+01 2.900752447256018e+01 4.30589e-12 5.46908e-10 * ----------------------------------------------------------------------------------------------------- 20 Db 1 -2.867841800371773e+01 -2.867841800372052e+01 2.78533e-12 6.38956e-11 2 1.032945262085299e+01 1.032945262084773e+01 5.25624e-12 4.69598e-11 3 2.058712949212747e+01 2.058712949214091e+01 1.34470e-11 7.04397e-11 ----------------------------------------------------------------------------------------------------- 21 Db 1 4.205164898564583e+01 4.205164898564875e+01 2.92033e-12 6.20446e-11 2 -7.148294519602071e+00 -7.148294519590287e+00 1.17835e-11 1.32426e-10 3 1.984075290842443e+01 1.984075290842283e+01 1.59872e-12 9.21752e-11 ----------------------------------------------------------------------------------------------------- 22 Db 1 6.996953063693910e+01 6.996953063692078e+01 1.83178e-11 1.44098e-11 2 -2.900339589965781e+01 -2.900339589965050e+01 7.30793e-12 4.87681e-11 3 -7.752875761776620e+01 -7.752875761776582e+01 3.83693e-13 9.05089e-11 ----------------------------------------------------------------------------------------------------- 23 Db 1 1.037665132994144e+01 1.037665132994649e+01 5.04485e-12 9.82787e-11 2 -3.492910279843630e+01 -3.492910279839501e+01 4.12825e-11 1.53875e-10 3 1.699232201327668e+01 1.699232201329611e+01 1.94262e-11 4.28564e-11 ----------------------------------------------------------------------------------------------------- 24 Db 1 -8.672635872714174e+01 -8.672635872714591e+01 4.16378e-12 1.32026e-09 * 2 -2.197999716884427e+01 -2.197999716883955e+01 4.72156e-12 1.89885e-10 3 5.881877285963476e+01 5.881877285964351e+01 8.74678e-12 4.11546e-11 ----------------------------------------------------------------------------------------------------- 25 Db 1 -5.951894972204637e+01 -5.951894972206644e+01 2.00728e-11 2.72493e-11 2 -5.456528294604762e+01 -5.456528294604286e+01 4.76064e-12 4.29168e-12 3 -8.043984075242102e+00 -8.043984075244614e+00 2.51177e-12 3.10010e-11 ----------------------------------------------------------------------------------------------------- 26 Db 1 7.510220262498999e+01 7.510220262493736e+01 5.26228e-11 4.43379e-11 2 4.739200767803874e+01 4.739200767804724e+01 8.49099e-12 7.43583e-11 3 4.736375733667452e+01 4.736375733667392e+01 6.03961e-13 6.29726e-10 * ----------------------------------------------------------------------------------------------------- 27 Db 1 4.109884808933979e+01 4.109884808933153e+01 8.26361e-12 5.51807e-11 2 -3.580342586496023e+01 -3.580342586496683e+01 6.59384e-12 2.73083e-10 * 3 3.590201604960236e+00 3.590201604959588e+00 6.47482e-13 2.23226e-11 ----------------------------------------------------------------------------------------------------- 28 Db 1 -3.390412854387063e+01 -3.390412854387473e+01 4.09983e-12 1.96678e-11 2 4.431852502632380e+01 4.431852502628869e+01 3.51079e-11 5.84421e-11 3 2.053197262636076e+01 2.053197262635007e+01 1.06866e-11 5.14291e-11 ----------------------------------------------------------------------------------------------------- 29 Db 1 -4.058122192128453e+01 -4.058122192128346e+01 1.06581e-12 4.64340e-11 2 4.836493292676342e+01 4.836493292674849e+01 1.49214e-11 6.19821e-10 * 3 -2.171808598312142e+01 -2.171808598310075e+01 2.06661e-11 3.01128e-11 ----------------------------------------------------------------------------------------------------- 30 Db 1 4.577988961173170e+01 4.577988961173862e+01 6.92069e-12 1.15314e-10 2 3.176214174903373e+01 3.176214174903961e+01 5.87619e-12 2.79385e-11 3 -7.320661640514649e+01 -7.320661640517538e+01 2.88907e-11 4.48637e-11 ----------------------------------------------------------------------------------------------------- 31 Db 1 4.190921682111225e+01 4.190921682111152e+01 7.31859e-13 2.56648e-11 2 1.509772126671908e+01 1.509772126673292e+01 1.38414e-11 5.07026e-11 3 6.757894506470390e+01 6.757894506472194e+01 1.80336e-11 1.16032e-10 ----------------------------------------------------------------------------------------------------- 32 Db 1 -4.788931143734823e+01 -4.788931143734050e+01 7.73070e-12 5.63105e-11 2 1.822031774714171e+01 1.822031774714380e+01 2.09610e-12 6.25278e-12 3 4.119257568850740e+01 4.119257568852615e+01 1.87512e-11 3.88390e-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 dicontinuities. Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 2.83543e-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 = 3.52066898346 | (Configuration in file "config-Ds.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ds 1 5.418453629845531e+00 5.418453629846125e+00 5.94191e-13 4.04263e-11 2 -3.918274616285203e+01 -3.918274616284792e+01 4.11404e-12 1.00374e-09 * 3 -4.028930597999187e+01 -4.028930597999320e+01 1.33582e-12 1.49072e-11 ----------------------------------------------------------------------------------------------------- 2 Ds 1 -7.876424437081465e+01 -7.876424437081586e+01 1.20792e-12 2.13447e-11 2 -1.525562567098718e+01 -1.525562567098666e+01 5.15143e-13 8.13714e-11 3 -2.287987131518381e+01 -2.287987131519317e+01 9.36495e-12 1.67688e-11 ----------------------------------------------------------------------------------------------------- 3 Ds 1 -8.965684352619596e+01 -8.965684352620126e+01 5.30065e-12 3.62235e-11 2 -6.298558239794482e+01 -6.298558239796572e+01 2.09042e-11 1.33937e-11 3 1.570767654901819e+01 1.570767654902214e+01 3.94351e-12 6.62403e-12 ----------------------------------------------------------------------------------------------------- 4 Ds 1 -1.290607489951649e+01 -1.290607489951758e+01 1.08358e-12 1.54561e-11 2 5.010064774653216e+01 5.010064774653656e+01 4.39826e-12 1.18689e-09 * 3 3.146580230945339e+01 3.146580230945721e+01 3.81917e-12 5.45377e-11 ----------------------------------------------------------------------------------------------------- 5 Ds 1 6.608115347368785e+01 6.608115347368361e+01 4.23483e-12 7.44080e-11 2 -7.108173215581596e+01 -7.108173215581824e+01 2.28795e-12 4.98801e-11 3 -7.104554549593530e+01 -7.104554549595692e+01 2.16147e-11 1.13261e-10 ----------------------------------------------------------------------------------------------------- 6 Ds 1 1.603599934602017e+01 1.603599934601718e+01 2.99494e-12 3.57048e-11 2 -1.870990998741378e+01 -1.870990998741722e+01 3.43192e-12 3.14273e-11 3 4.968416428501870e-01 4.968416428520982e-01 1.91119e-12 6.78391e-11 ----------------------------------------------------------------------------------------------------- 7 Ds 1 5.741615689210658e+00 5.741615689212026e+00 1.36868e-12 2.14646e-11 2 -1.417348220842022e+01 -1.417348220843518e+01 1.49587e-11 6.62670e-11 3 -1.266464531134931e+01 -1.266464531135026e+01 9.48575e-13 4.48139e-11 ----------------------------------------------------------------------------------------------------- 8 Ds 1 3.184087233322870e+01 3.184087233323526e+01 6.55476e-12 4.18499e-10 * 2 1.295858662723439e+02 1.295858662723403e+02 3.63798e-12 4.74643e-11 3 -5.159176258592166e+01 -5.159176258592477e+01 3.10507e-12 3.54390e-10 * ----------------------------------------------------------------------------------------------------- 9 Ds 1 -1.393494283012122e+01 -1.393494283012218e+01 9.64562e-13 5.03521e-10 * 2 -5.199227827159885e+00 -5.199227827163965e+00 4.08029e-12 7.08322e-12 3 -9.513423822585262e+00 -9.513423822621183e+00 3.59215e-11 2.91269e-11 ----------------------------------------------------------------------------------------------------- 10 Ds 1 8.954428454294126e+00 8.954428454279894e+00 1.42322e-11 3.84475e-11 2 -2.258602886698116e+00 -2.258602886702497e+00 4.38050e-12 3.92273e-11 3 4.131274209760747e+00 4.131274209770558e+00 9.81082e-12 2.65663e-11 ----------------------------------------------------------------------------------------------------- 11 Ds 1 6.279533303752698e+01 6.279533303752377e+01 3.21165e-12 3.16341e-10 * 2 -3.752545287023932e+00 -3.752545287016736e+00 7.19558e-12 8.73435e-12 3 -3.939811160226119e+01 -3.939811160227325e+01 1.20579e-11 9.32658e-11 ----------------------------------------------------------------------------------------------------- 12 Ds 1 -9.351702948992606e+01 -9.351702948991593e+01 1.01323e-11 1.18661e-11 2 6.152934224940432e+01 6.152934224938669e+01 1.76215e-11 9.11982e-11 3 -1.025294466568684e+02 -1.025294466568602e+02 8.22808e-12 5.80371e-11 ----------------------------------------------------------------------------------------------------- 13 Ds 1 2.145368257991526e+01 2.145368257991569e+01 4.22773e-13 2.54694e-11 2 4.288259551771349e+01 4.288259551770712e+01 6.37357e-12 7.48202e-12 3 -1.001431941708672e+01 -1.001431941709751e+01 1.07914e-11 7.24345e-11 ----------------------------------------------------------------------------------------------------- 14 Ds 1 -5.533320138772871e-02 -5.533320138791682e-02 1.88113e-13 1.12880e-11 2 -4.676588251444632e+00 -4.676588251445311e+00 6.79456e-13 1.45777e-11 3 8.835931745541262e-02 8.835931745692002e-02 1.50741e-12 5.30634e-12 ----------------------------------------------------------------------------------------------------- 15 Ds 1 3.249571437345192e+01 3.249571437345058e+01 1.34293e-12 6.85674e-12 2 8.087068979416114e+01 8.087068979417036e+01 9.22284e-12 5.82077e-11 3 -9.648596582916625e+01 -9.648596582917035e+01 4.10694e-12 2.66454e-11 ----------------------------------------------------------------------------------------------------- 16 Ds 1 -1.968928347932164e+01 -1.968928347932820e+01 6.56186e-12 3.06812e-11 2 3.874221403782000e+01 3.874221403781419e+01 5.81224e-12 4.45297e-11 3 1.766011762273971e+01 1.766011762275502e+01 1.53122e-11 6.03997e-11 ----------------------------------------------------------------------------------------------------- 17 Ds 1 7.887085375109928e+00 7.887085375116721e+00 6.79279e-12 1.12141e-11 2 2.342163222598160e+00 2.342163222601247e+00 3.08686e-12 4.12479e-11 3 -1.599042167400613e+00 -1.599042167408187e+00 7.57394e-12 1.20557e-11 ----------------------------------------------------------------------------------------------------- 18 Ds 1 2.117700169193871e+01 2.117700169194175e+01 3.04468e-12 1.37597e-11 2 -5.232865168536974e+00 -5.232865168530618e+00 6.35580e-12 2.74332e-11 3 2.767777666698658e+01 2.767777666698360e+01 2.98783e-12 1.46926e-10 ----------------------------------------------------------------------------------------------------- 19 Ds 1 -6.121624544159437e+01 -6.121624544159602e+01 1.64846e-12 1.40311e-10 2 -1.403659653907368e+02 -1.403659653907355e+02 1.27898e-12 1.95314e-10 3 8.906953421750000e+00 8.906953421753384e+00 3.38396e-12 2.57305e-11 ----------------------------------------------------------------------------------------------------- 20 Ds 1 -2.747628123757197e+01 -2.747628123754997e+01 2.20020e-11 8.62244e-12 2 2.927182419229081e+01 2.927182419231123e+01 2.04103e-11 3.11040e-11 3 8.972832750718879e+00 8.972832750728369e+00 9.48930e-12 3.88258e-11 ----------------------------------------------------------------------------------------------------- 21 Ds 1 9.406894051068207e+00 9.406894051056820e+00 1.13864e-11 4.59099e-11 2 -7.713548794728342e+01 -7.713548794728334e+01 8.52651e-14 2.24532e-11 3 3.515321379902601e+01 3.515321379903801e+01 1.20011e-11 5.52447e-11 ----------------------------------------------------------------------------------------------------- 22 Ds 1 1.192372789982392e+02 1.192372789982528e+02 1.35998e-11 2.98940e-10 * 2 -1.897187384746159e+02 -1.897187384746239e+02 8.04334e-12 7.73070e-11 3 9.430604413303169e+01 9.430604413303357e+01 1.87583e-12 1.09239e-10 ----------------------------------------------------------------------------------------------------- 23 Ds 1 3.851947438502301e+00 3.851947438538813e+00 3.65126e-11 3.45164e-11 2 5.806253003655708e-01 5.806253003605407e-01 5.03009e-12 9.08159e-11 3 5.050542665558130e+00 5.050542665555871e+00 2.25864e-12 2.17870e-11 ----------------------------------------------------------------------------------------------------- 24 Ds 1 7.896577083795133e+01 7.896577083795518e+01 3.85114e-12 5.04627e-11 2 1.359682682210077e+02 1.359682682210104e+02 2.78533e-12 1.47566e-10 3 1.935556956050225e+01 1.935556956050817e+01 5.91172e-12 3.68878e-11 ----------------------------------------------------------------------------------------------------- 25 Ds 1 -1.274988258493501e+02 -1.274988258493687e+02 1.86020e-11 1.12877e-10 2 -8.248068291397918e+01 -8.248068291398442e+01 5.24381e-12 2.30500e-11 3 7.982482810798849e+01 7.982482810798588e+01 2.61480e-12 4.35151e-10 * ----------------------------------------------------------------------------------------------------- 26 Ds 1 1.725961703451265e+02 1.725961703451322e+02 5.71276e-12 8.39577e-11 2 5.236237308333135e+01 5.236237308332438e+01 6.97042e-12 6.03109e-11 3 8.280288312854505e+01 8.280288312847927e+01 6.57820e-11 9.76002e-11 ----------------------------------------------------------------------------------------------------- 27 Ds 1 1.226890718732887e+01 1.226890718732996e+01 1.09246e-12 4.73683e-11 2 -1.317670352328728e+01 -1.317670352330930e+01 2.20197e-11 7.14628e-11 3 -6.314199365478114e+00 -6.314199365486282e+00 8.16858e-12 1.86660e-10 ----------------------------------------------------------------------------------------------------- 28 Ds 1 -1.136054258544101e+01 -1.136054258544038e+01 6.37712e-13 1.97762e-11 2 1.148115520723330e+01 1.148115520723817e+01 4.86722e-12 8.27338e-11 3 -4.509773221654639e+00 -4.509773221648022e+00 6.61693e-12 5.29408e-11 ----------------------------------------------------------------------------------------------------- 29 Ds 1 -1.560570540621194e+02 -1.560570540621127e+02 6.65068e-12 6.85816e-11 2 1.066506357667631e+02 1.066506357667137e+02 4.94680e-11 1.42450e-10 3 -2.431330670243812e+00 -2.431330670238148e+00 5.66436e-12 6.11995e-11 ----------------------------------------------------------------------------------------------------- 30 Ds 1 1.547558618951179e+01 1.547558618950399e+01 7.80886e-12 4.48921e-11 2 -3.414442240561568e+00 -3.414442240547788e+00 1.37801e-11 1.18443e-10 3 -1.846896220701369e+01 -1.846896220701423e+01 5.40012e-13 1.50777e-11 ----------------------------------------------------------------------------------------------------- 31 Ds 1 2.672687606651522e+01 2.672687606651219e+01 3.02336e-12 5.30598e-11 2 1.366215338705473e+00 1.366215338714657e+00 9.18376e-12 5.69127e-11 3 4.776401472265817e+01 4.776401472267306e+01 1.48859e-11 3.01625e-11 ----------------------------------------------------------------------------------------------------- 32 Ds 1 -2.627807012511275e+01 -2.627807012511949e+01 6.73950e-12 5.08606e-11 2 5.066312544491199e+00 5.066312544510382e+00 1.91838e-11 7.88907e-11 3 1.037097504009773e+01 1.037097504009546e+01 2.26841e-12 6.01865e-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 dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 1.70599e-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 = Dy | a0 = 5.28100395203 | (Configuration in file "config-Dy.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Dy 1 -2.370249500316280e-01 -2.370249500308452e-01 7.82790e-13 9.63629e-12 2 -1.457996977554194e+00 -1.457996977553068e+00 1.12554e-12 1.43445e-11 3 -5.735564722927197e-01 -5.735564722917613e-01 9.58345e-13 7.01028e-12 ----------------------------------------------------------------------------------------------------- 2 Dy 1 1.224800534090540e+01 1.224800534090503e+01 3.67706e-13 2.45315e-12 2 -9.506999517295075e+00 -9.506999517295268e+00 1.93623e-13 7.20846e-12 3 -8.130550908136467e-01 -8.130550908122979e-01 1.34881e-12 1.54755e-11 ----------------------------------------------------------------------------------------------------- 3 Dy 1 -1.630684524178202e+00 -1.630684524178941e+00 7.39631e-13 5.28955e-12 2 -1.831687591090310e+00 -1.831687591089815e+00 4.94715e-13 6.35847e-12 3 -6.411163141216751e+00 -6.411163141217212e+00 4.60965e-13 6.45439e-12 ----------------------------------------------------------------------------------------------------- 4 Dy 1 1.207964347928375e-01 1.207964347932066e-01 3.69121e-13 9.69502e-13 2 -1.985672564154954e+00 -1.985672564155091e+00 1.37446e-13 6.12066e-12 3 4.959066933357271e+00 4.959066933359247e+00 1.97620e-12 1.87885e-11 ----------------------------------------------------------------------------------------------------- 5 Dy 1 -1.126253263622413e+00 -1.126253263622477e+00 6.39488e-14 9.55502e-12 2 -9.080894417018592e-01 -9.080894417023089e-01 4.49640e-13 5.46585e-12 3 -2.249829901683008e-01 -2.249829901673847e-01 9.16045e-13 3.56495e-12 ----------------------------------------------------------------------------------------------------- 6 Dy 1 3.328559536575620e+00 3.328559536577087e+00 1.46683e-12 2.63789e-13 2 -5.325080501868737e+00 -5.325080501865894e+00 2.84306e-12 1.09663e-11 3 -1.081544545114375e+01 -1.081544545114231e+01 1.44418e-12 4.95248e-12 ----------------------------------------------------------------------------------------------------- 7 Dy 1 2.313539978433386e+00 2.313539978433909e+00 5.23137e-13 5.66125e-12 2 -6.384818958077386e+00 -6.384818958079341e+00 1.95577e-12 6.76437e-12 3 -4.599194492855284e+00 -4.599194492857741e+00 2.45670e-12 2.96208e-12 ----------------------------------------------------------------------------------------------------- 8 Dy 1 -8.158411897909611e+00 -8.158411897909836e+00 2.25597e-13 8.81801e-11 * 2 4.876014446393252e+00 4.876014446394086e+00 8.34000e-13 2.16618e-11 3 -2.315524941081876e+00 -2.315524941082330e+00 4.53859e-13 7.49045e-12 ----------------------------------------------------------------------------------------------------- 9 Dy 1 -9.052712758251930e+00 -9.052712758247162e+00 4.76774e-12 1.97922e-11 2 1.248998856364195e+01 1.248998856364355e+01 1.60050e-12 9.39160e-12 3 -1.375154554021990e+00 -1.375154554021235e+00 7.54730e-13 8.08931e-12 ----------------------------------------------------------------------------------------------------- 10 Dy 1 2.272656662546492e+00 2.272656662548639e+00 2.14628e-12 8.84137e-12 2 -2.033834877749699e-01 -2.033834877748913e-01 7.86038e-14 2.25825e-12 3 -2.450684679121376e+00 -2.450684679120335e+00 1.04095e-12 1.82077e-12 ----------------------------------------------------------------------------------------------------- 11 Dy 1 -5.994133515437088e+00 -5.994133515438298e+00 1.20970e-12 1.13101e-11 2 -1.478635869033695e+00 -1.478635869033671e+00 2.37588e-14 7.80354e-12 3 -5.696300419757115e+00 -5.696300419756101e+00 1.01430e-12 1.74705e-11 ----------------------------------------------------------------------------------------------------- 12 Dy 1 -2.303973612211578e+00 -2.303973612212630e+00 1.05160e-12 4.60902e-11 2 -7.563074369585229e-01 -7.563074369554303e-01 3.09253e-12 3.38907e-12 3 3.817678298321353e+00 3.817678298321615e+00 2.61569e-13 3.29557e-10 * ----------------------------------------------------------------------------------------------------- 13 Dy 1 8.000254097885650e-01 8.000254097873032e-01 1.26177e-12 4.61864e-12 2 -3.718288383402353e+00 -3.718288383402524e+00 1.70530e-13 7.87637e-12 3 -3.861514458705947e+00 -3.861514458707712e+00 1.76525e-12 1.69806e-11 ----------------------------------------------------------------------------------------------------- 14 Dy 1 3.555300206229324e-01 3.555300206229721e-01 3.96905e-14 6.71396e-12 2 -2.228064408232191e-01 -2.228064408244170e-01 1.19796e-12 2.11424e-11 3 1.796456065003242e-01 1.796456065005193e-01 1.95066e-13 4.20045e-12 ----------------------------------------------------------------------------------------------------- 15 Dy 1 5.927418309884543e-01 5.927418309886376e-01 1.83298e-13 9.46643e-12 2 7.583022087983209e+00 7.583022087981553e+00 1.65556e-12 8.57536e-12 3 7.722619000446393e+00 7.722619000447259e+00 8.65974e-13 5.15055e-12 ----------------------------------------------------------------------------------------------------- 16 Dy 1 -5.790762652401273e-02 -5.790762652251070e-02 1.50203e-12 5.01516e-12 2 1.924452107055238e+00 1.924452107055359e+00 1.21014e-13 8.60800e-12 3 3.192887251454543e+00 3.192887251458521e+00 3.97815e-12 2.09253e-09 * ----------------------------------------------------------------------------------------------------- 17 Dy 1 -1.920273288723831e+00 -1.920273288721191e+00 2.64033e-12 3.64064e-12 2 -1.347940328508097e-01 -1.347940328517794e-01 9.69724e-13 7.40127e-12 3 4.092897405984085e-02 4.092897406062977e-02 7.88918e-13 2.40265e-12 ----------------------------------------------------------------------------------------------------- 18 Dy 1 -1.321999882665439e+01 -1.321999882665440e+01 5.32907e-15 1.18359e-11 2 1.107777828415756e+01 1.107777828415686e+01 7.03437e-13 9.19087e-12 3 5.579599423992045e-01 5.579599423964342e-01 2.77034e-12 4.65783e-12 ----------------------------------------------------------------------------------------------------- 19 Dy 1 -4.415030768972810e+00 -4.415030768975064e+00 2.25420e-12 2.20099e-11 2 -3.086744636351012e+00 -3.086744636351621e+00 6.08846e-13 7.79243e-12 3 3.329213034923790e+00 3.329213034922752e+00 1.03872e-12 2.27569e-11 ----------------------------------------------------------------------------------------------------- 20 Dy 1 4.549615701116435e-01 4.549615701076009e-01 4.04254e-12 6.35736e-12 2 -1.377868808685725e+01 -1.377868808685223e+01 5.01821e-12 1.12461e-11 3 1.407974053723584e+01 1.407974053723197e+01 3.87068e-12 3.80442e-11 ----------------------------------------------------------------------------------------------------- 21 Dy 1 1.129052985528427e+01 1.129052985528145e+01 2.81375e-12 1.94902e-11 2 -1.683724697729897e+01 -1.683724697729650e+01 2.46914e-12 3.41878e-11 3 3.501226170146963e-01 3.501226170126051e-01 2.09122e-12 1.14646e-11 ----------------------------------------------------------------------------------------------------- 22 Dy 1 5.279462008645707e+00 5.279462008642803e+00 2.90346e-12 1.31815e-11 2 7.835210887262625e+00 7.835210887261274e+00 1.35092e-12 1.27898e-12 3 6.533217535302391e+00 6.533217535303096e+00 7.04325e-13 2.54374e-12 ----------------------------------------------------------------------------------------------------- 23 Dy 1 -2.593990791284445e-02 -2.593990791373975e-02 8.95298e-13 8.83846e-12 2 -1.007322586268653e+00 -1.007322586261395e+00 7.25819e-12 9.09488e-11 * 3 5.800874519159286e-01 5.800874519156383e-01 2.90323e-13 7.06757e-12 ----------------------------------------------------------------------------------------------------- 24 Dy 1 4.471690734145235e+00 4.471690734147105e+00 1.87050e-12 3.52305e-11 2 4.780285278006727e+00 4.780285278009059e+00 2.33236e-12 4.70592e-11 3 4.164488339213648e+00 4.164488339214897e+00 1.24878e-12 1.07523e-11 ----------------------------------------------------------------------------------------------------- 25 Dy 1 1.790655783640626e-01 1.790655783654443e-01 1.38170e-12 1.24409e-11 2 1.359228218757625e+01 1.359228218757645e+01 2.06057e-13 1.76659e-11 3 -1.446835434648228e+01 -1.446835434648150e+01 7.78044e-13 1.63993e-11 ----------------------------------------------------------------------------------------------------- 26 Dy 1 -6.015838255547456e+00 -6.015838255550911e+00 3.45501e-12 3.82698e-11 2 4.899831339648541e+00 4.899831339644650e+00 3.89111e-12 2.81286e-12 3 -2.073168378388498e+00 -2.073168378394351e+00 5.85354e-12 1.03650e-11 ----------------------------------------------------------------------------------------------------- 27 Dy 1 -1.579338141106211e+00 -1.579338141106504e+00 2.93099e-13 1.51148e-11 2 -5.516117195106784e-01 -5.516117195090843e-01 1.59417e-12 1.81204e-11 3 1.169366842190812e+00 1.169366842188681e+00 2.13096e-12 9.76130e-12 ----------------------------------------------------------------------------------------------------- 28 Dy 1 8.298185001158134e-01 8.298185001139708e-01 1.84253e-12 1.68401e-11 2 -5.605881007935463e-01 -5.605881007935092e-01 3.70814e-14 3.50098e-12 3 -5.717726116980963e-01 -5.717726116977737e-01 3.22631e-13 2.79976e-12 ----------------------------------------------------------------------------------------------------- 29 Dy 1 8.240001703339312e+00 8.240001703344408e+00 5.09637e-12 1.18270e-11 2 4.942531177016517e-02 4.942531176834564e-02 1.81953e-12 2.63736e-11 3 2.962118728524379e+00 2.962118728524100e+00 2.79332e-13 6.63207e-11 * ----------------------------------------------------------------------------------------------------- 30 Dy 1 6.768416629467577e-02 6.768416628824182e-02 6.43395e-12 1.00746e-11 2 3.009525655259949e+00 3.009525655259568e+00 3.81917e-13 1.11475e-11 3 -3.652115189735403e+00 -3.652115189735414e+00 1.15463e-14 2.84528e-11 ----------------------------------------------------------------------------------------------------- 31 Dy 1 -7.914423675959568e-01 -7.914423675966401e-01 6.83342e-13 1.20540e-11 2 -3.383153885154343e+00 -3.383153885155183e+00 8.40217e-13 6.07780e-12 3 2.841408615574212e+00 2.841408615573211e+00 1.00098e-12 2.74820e-11 ----------------------------------------------------------------------------------------------------- 32 Dy 1 3.683894373725560e+00 3.683894373725390e+00 1.70086e-13 9.26548e-12 2 1.002101046065074e+00 1.002101046059169e+00 5.90505e-12 2.80092e-11 3 3.421437509048407e+00 3.421437509048439e+00 3.24185e-14 2.03766e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 9.50584e-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 = 5.19849395752 | (Configuration in file "config-Er.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Er 1 -2.009621650299109e+00 -2.009621650298772e+00 3.37064e-13 4.42313e-12 2 -2.676928563817100e-01 -2.676928563815358e-01 1.74250e-13 6.15663e-12 3 -1.977923509912692e+00 -1.977923509914015e+00 1.32339e-12 5.40723e-12 ----------------------------------------------------------------------------------------------------- 2 Er 1 -1.764473446649071e-01 -1.764473446655485e-01 6.41459e-13 6.55598e-12 2 -3.483707428844463e+00 -3.483707428845532e+00 1.06937e-12 6.09202e-12 3 -5.244747269597104e+00 -5.244747269597106e+00 1.77636e-15 1.97913e-11 ----------------------------------------------------------------------------------------------------- 3 Er 1 3.035225247111149e+00 3.035225247111944e+00 7.94920e-13 7.46958e-13 2 -7.511759803103896e-01 -7.511759803089024e-01 1.48714e-12 2.16709e-11 3 2.751191877714019e+00 2.751191877713758e+00 2.61124e-13 4.09006e-12 ----------------------------------------------------------------------------------------------------- 4 Er 1 -5.270989657179105e+00 -5.270989657177990e+00 1.11555e-12 1.12665e-11 2 2.190214545555443e+00 2.190214545555455e+00 1.15463e-14 5.14033e-12 3 -9.986020366166530e-02 -9.986020366461598e-02 2.95068e-12 1.18611e-11 ----------------------------------------------------------------------------------------------------- 5 Er 1 1.581954888769484e+00 1.581954888770670e+00 1.18616e-12 9.51172e-12 2 8.536078418497675e-02 8.536078418724292e-02 2.26617e-12 6.47374e-12 3 -1.072029092701078e-02 -1.072029092683979e-02 1.70985e-13 1.07439e-11 ----------------------------------------------------------------------------------------------------- 6 Er 1 1.130658309165837e+00 1.130658309166059e+00 2.22267e-13 1.36804e-10 * 2 -4.995141496089851e-01 -4.995141496097700e-01 7.84928e-13 6.94034e-12 3 -1.909607619784207e+00 -1.909607619783669e+00 5.37792e-13 1.29909e-11 ----------------------------------------------------------------------------------------------------- 7 Er 1 2.504247511291573e+00 2.504247511291430e+00 1.43885e-13 1.76641e-11 2 -3.972674765047156e+00 -3.972674765047159e+00 2.66454e-15 1.62448e-12 3 -2.818520963553441e+00 -2.818520963554003e+00 5.62661e-13 1.84404e-11 ----------------------------------------------------------------------------------------------------- 8 Er 1 1.883098580903586e+00 1.883098580903328e+00 2.58460e-13 1.67799e-12 2 -1.955315125639427e+00 -1.955315125640662e+00 1.23457e-12 1.42273e-11 3 -5.663522915200836e+00 -5.663522915202358e+00 1.52234e-12 1.93427e-11 ----------------------------------------------------------------------------------------------------- 9 Er 1 -5.018526947000449e+00 -5.018526947000489e+00 3.99680e-14 4.19664e-11 2 -5.540425550845818e+00 -5.540425550846273e+00 4.54747e-13 1.14078e-11 3 -7.853761292117541e-01 -7.853761292111209e-01 6.33271e-13 4.28446e-12 ----------------------------------------------------------------------------------------------------- 10 Er 1 8.036665612575865e+00 8.036665612577606e+00 1.74083e-12 1.46034e-11 2 5.911783713698116e+00 5.911783713698493e+00 3.76588e-13 2.28280e-11 3 -1.525974920455884e+00 -1.525974920454983e+00 9.00835e-13 3.05680e-11 ----------------------------------------------------------------------------------------------------- 11 Er 1 -1.797587425050155e+00 -1.797587425050190e+00 3.50830e-14 2.49332e-11 2 5.982214301180576e+00 5.982214301177327e+00 3.24807e-12 6.62403e-12 3 -2.716017996761763e-01 -2.716017996787944e-01 2.61813e-12 5.84754e-13 ----------------------------------------------------------------------------------------------------- 12 Er 1 -2.609545409767213e+00 -2.609545409771238e+00 4.02567e-12 1.74838e-11 2 -3.024879961207841e-01 -3.024879961244459e-01 3.66174e-12 6.67699e-12 3 3.097664461895874e+00 3.097664461893317e+00 2.55751e-12 8.16458e-12 ----------------------------------------------------------------------------------------------------- 13 Er 1 4.487674631499236e+00 4.487674631497470e+00 1.76570e-12 1.61000e-11 2 4.007058833626119e+00 4.007058833626552e+00 4.33431e-13 2.30838e-12 3 -1.568358013560875e+00 -1.568358013558888e+00 1.98708e-12 9.30900e-12 ----------------------------------------------------------------------------------------------------- 14 Er 1 1.550734153556823e+00 1.550734153557469e+00 6.46150e-13 1.07686e-10 * 2 1.562695223164779e+00 1.562695223163636e+00 1.14353e-12 1.95652e-11 3 -3.972174742354992e+00 -3.972174742355795e+00 8.02913e-13 1.99678e-10 * ----------------------------------------------------------------------------------------------------- 15 Er 1 4.984430220487012e+00 4.984430220487362e+00 3.49942e-13 1.19762e-11 2 -3.523588538218799e+00 -3.523588538220780e+00 1.98064e-12 9.31166e-12 3 9.458539957678632e-01 9.458539957696960e-01 1.83276e-12 1.20105e-11 ----------------------------------------------------------------------------------------------------- 16 Er 1 -7.143142674189397e+00 -7.143142674185442e+00 3.95506e-12 1.01528e-11 2 3.887729248656634e+00 3.887729248656612e+00 2.17604e-14 7.53175e-13 3 1.468289846221301e+00 1.468289846216675e+00 4.62652e-12 8.10352e-12 ----------------------------------------------------------------------------------------------------- 17 Er 1 -1.772688472308641e+00 -1.772688472306571e+00 2.06946e-12 3.82117e-12 2 -3.399379833235272e+00 -3.399379833237260e+00 1.98819e-12 3.26856e-10 * 3 3.911210599505205e+00 3.911210599502658e+00 2.54730e-12 7.53086e-12 ----------------------------------------------------------------------------------------------------- 18 Er 1 -8.484576345772913e+00 -8.484576345769016e+00 3.89733e-12 1.11573e-11 2 5.613630033445501e+00 5.613630033445780e+00 2.78888e-13 1.59552e-11 3 5.037221226111857e+00 5.037221226111922e+00 6.48370e-14 6.45972e-12 ----------------------------------------------------------------------------------------------------- 19 Er 1 -6.710413063782507e-01 -6.710413063797113e-01 1.46061e-12 2.77960e-11 2 -8.299084417875431e-01 -8.299084417861069e-01 1.43618e-12 1.65206e-11 3 -4.319876910311680e-01 -4.319876910300337e-01 1.13431e-12 1.73088e-11 ----------------------------------------------------------------------------------------------------- 20 Er 1 5.171320620932514e-01 5.171320620977938e-01 4.54248e-12 4.00139e-11 2 -8.963428337910758e-01 -8.963428337940100e-01 2.93421e-12 1.01488e-11 3 9.603528099665878e-01 9.603528099671684e-01 5.80647e-13 5.62650e-12 ----------------------------------------------------------------------------------------------------- 21 Er 1 5.311004881175890e+00 5.311004881178270e+00 2.38032e-12 2.18057e-11 2 -8.594511806933378e+00 -8.594511806931253e+00 2.12452e-12 2.89528e-11 3 3.495803552907697e+00 3.495803552907397e+00 3.00204e-13 2.11067e-11 ----------------------------------------------------------------------------------------------------- 22 Er 1 3.832813512786147e+00 3.832813512798567e+00 1.24203e-11 2.28891e-10 * 2 -4.191042660050126e+00 -4.191042660049996e+00 1.29674e-13 1.04823e-11 3 2.427411963438018e+00 2.427411963435731e+00 2.28706e-12 1.34008e-11 ----------------------------------------------------------------------------------------------------- 23 Er 1 -4.036310393695481e-01 -4.036310393760286e-01 6.48043e-12 5.86673e-10 * 2 9.268773814391077e-01 9.268773814335177e-01 5.58997e-12 5.57321e-11 3 -4.568799801232144e-01 -4.568799801206329e-01 2.58149e-12 7.03965e-12 ----------------------------------------------------------------------------------------------------- 24 Er 1 3.855453443612410e+00 3.855453443613404e+00 9.94316e-13 1.03606e-11 2 -7.254269696042156e+00 -7.254269696041102e+00 1.05427e-12 5.37348e-12 3 3.757352006949421e+00 3.757352006947688e+00 1.73239e-12 1.19935e-11 ----------------------------------------------------------------------------------------------------- 25 Er 1 -4.051821824801899e+00 -4.051821824804952e+00 3.05267e-12 1.96625e-11 2 8.843247600242132e-01 8.843247600243759e-01 1.62648e-13 2.96709e-10 * 3 -2.547754559176090e+00 -2.547754559176063e+00 2.66454e-14 3.05729e-11 ----------------------------------------------------------------------------------------------------- 26 Er 1 1.977838973944501e+00 1.977838973947649e+00 3.14815e-12 7.61746e-12 2 4.758573714465939e+00 4.758573714464948e+00 9.91207e-13 9.21663e-12 3 5.679633750426634e-01 5.679633750410558e-01 1.60760e-12 4.72933e-12 ----------------------------------------------------------------------------------------------------- 27 Er 1 -4.959153389483467e+00 -4.959153389488111e+00 4.64428e-12 8.00693e-12 2 2.321743977239177e+00 2.321743977239561e+00 3.84581e-13 1.09917e-11 3 5.162416492045937e+00 5.162416492046232e+00 2.94875e-13 8.57980e-12 ----------------------------------------------------------------------------------------------------- 28 Er 1 -5.570707356541263e-01 -5.570707356543556e-01 2.29261e-13 4.38625e-11 2 1.859480156346208e-01 1.859480156319537e-01 2.66712e-12 1.31858e-11 3 -9.946780968231335e-02 -9.946780968109986e-02 1.21349e-12 4.01260e-11 ----------------------------------------------------------------------------------------------------- 29 Er 1 -4.434641597363018e+00 -4.434641597359050e+00 3.96749e-12 3.00933e-11 2 6.468096205160494e+00 6.468096205160106e+00 3.88134e-13 6.29363e-12 3 -9.673313743890658e+00 -9.673313743890652e+00 5.32907e-15 3.66747e-11 ----------------------------------------------------------------------------------------------------- 30 Er 1 9.678529330499568e-01 9.678529330511815e-01 1.22469e-12 3.25173e-12 2 -5.133178309631040e-01 -5.133178309634054e-01 3.01426e-13 7.21989e-12 3 -1.284923207111589e+00 -1.284923207109404e+00 2.18559e-12 1.89493e-11 ----------------------------------------------------------------------------------------------------- 31 Er 1 5.630187774449599e+00 5.630187774458249e+00 8.64997e-12 7.23954e-12 2 1.551981062455477e+00 1.551981062454719e+00 7.57838e-13 3.08344e-11 3 6.617060021212096e+00 6.617060021212138e+00 4.17444e-14 1.27240e-11 ----------------------------------------------------------------------------------------------------- 32 Er 1 -1.926486917190127e+00 -1.926486917190812e+00 6.85674e-13 4.52838e-12 2 -3.628763061109890e-01 -3.628763061115113e-01 5.22360e-13 5.35899e-12 3 1.429231401331302e-01 1.429231401324066e-01 7.23616e-13 8.10154e-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 dicontinuities. Maximum error obtained for particle = 4, direction = 3: |F_model - F_numer| error = ----------------------- = 2.95481e-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 = 4.53837013245 | (Configuration in file "config-Es.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Es 1 -9.664430753553981e+00 -9.664430753551937e+00 2.04459e-12 4.39471e-12 2 -4.611182038829337e+00 -4.611182038829512e+00 1.75859e-13 8.31424e-12 3 -5.563339065386356e+00 -5.563339065385883e+00 4.73399e-13 5.98455e-12 ----------------------------------------------------------------------------------------------------- 2 Es 1 1.077354451384548e+01 1.077354451384546e+01 1.77636e-14 1.00844e-11 2 9.899998875456223e+00 9.899998875456326e+00 1.03029e-13 6.83187e-12 3 -1.103025990592574e+01 -1.103025990592486e+01 8.73968e-13 1.13154e-12 ----------------------------------------------------------------------------------------------------- 3 Es 1 7.125153776898066e-01 7.125153776895099e-01 2.96652e-13 1.41358e-11 2 -5.260537159599433e+00 -5.260537159599291e+00 1.42109e-13 7.08322e-12 3 1.437422723913662e+01 1.437422723913788e+01 1.26477e-12 7.50866e-12 ----------------------------------------------------------------------------------------------------- 4 Es 1 -6.453203141641113e+00 -6.453203141640051e+00 1.06226e-12 6.83897e-12 2 6.044637573594386e-01 6.044637573585955e-01 8.43103e-13 2.18747e-12 3 9.301510986985456e+00 9.301510986984427e+00 1.02851e-12 1.84492e-11 ----------------------------------------------------------------------------------------------------- 5 Es 1 5.072398644004877e+00 5.072398644003838e+00 1.03917e-12 2.32641e-11 2 -1.880623950969846e-01 -1.880623950978493e-01 8.64725e-13 4.71254e-12 3 -4.001964812142395e+00 -4.001964812143163e+00 7.67386e-13 3.73213e-12 ----------------------------------------------------------------------------------------------------- 6 Es 1 9.719599203243693e+00 9.719599203242879e+00 8.13571e-13 5.38058e-12 2 -2.159503023328569e+01 -2.159503023328617e+01 4.76064e-13 1.55858e-11 3 -1.205541434520609e+01 -1.205541434520631e+01 2.25597e-13 8.24230e-12 ----------------------------------------------------------------------------------------------------- 7 Es 1 -1.394885370278702e-02 -1.394885370345987e-02 6.72854e-13 2.66668e-12 2 2.700395147503087e-02 2.700395147517420e-02 1.43330e-13 4.61053e-12 3 4.761624716662270e-02 4.761624716689257e-02 2.69874e-13 1.68342e-12 ----------------------------------------------------------------------------------------------------- 8 Es 1 1.765340855167735e+00 1.765340855168259e+00 5.24025e-13 8.78631e-13 2 -2.230799670172689e+00 -2.230799670173430e+00 7.41629e-13 1.40257e-11 3 4.689450277862283e+00 4.689450277861848e+00 4.35207e-13 2.03544e-11 ----------------------------------------------------------------------------------------------------- 9 Es 1 -1.688681345932973e+00 -1.688681345932741e+00 2.31815e-13 5.74896e-12 2 -9.602715783559962e+00 -9.602715783563779e+00 3.81739e-12 1.35820e-11 3 -1.282143815266461e+01 -1.282143815266470e+01 8.88178e-14 7.52109e-12 ----------------------------------------------------------------------------------------------------- 10 Es 1 4.303857429449256e+00 4.303857429450026e+00 7.70051e-13 8.01137e-13 2 9.265886572138951e-01 9.265886572136059e-01 2.89102e-13 6.85629e-12 3 -2.359520159813667e+00 -2.359520159812121e+00 1.54587e-12 5.42677e-12 ----------------------------------------------------------------------------------------------------- 11 Es 1 -7.498201839583900e+00 -7.498201839583444e+00 4.56524e-13 1.24816e-11 2 -1.923236541590034e+00 -1.923236541589198e+00 8.35332e-13 3.38796e-12 3 -6.470487817553243e+00 -6.470487817553418e+00 1.74971e-13 2.82885e-12 ----------------------------------------------------------------------------------------------------- 12 Es 1 -1.739859905125253e+00 -1.739859905124103e+00 1.14975e-12 6.32161e-12 2 9.106289630815981e+00 9.106289630817630e+00 1.64846e-12 3.25784e-12 3 1.435371327318449e+01 1.435371327318449e+01 8.88178e-15 1.06599e-11 ----------------------------------------------------------------------------------------------------- 13 Es 1 -2.185987555067155e+01 -2.185987555067120e+01 3.44613e-13 2.30393e-11 2 7.562611983426943e+00 7.562611983428528e+00 1.58540e-12 8.00693e-12 3 -1.176632372112799e+01 -1.176632372112709e+01 9.02389e-13 9.46621e-12 ----------------------------------------------------------------------------------------------------- 14 Es 1 7.804174815546007e+00 7.804174815543051e+00 2.95586e-12 6.07869e-12 2 1.786320569957403e+00 1.786320569958599e+00 1.19615e-12 1.94951e-11 3 -8.470167356640042e+00 -8.470167356643515e+00 3.47278e-12 2.38973e-11 ----------------------------------------------------------------------------------------------------- 15 Es 1 1.214933333503368e+01 1.214933333503531e+01 1.62714e-12 1.48361e-11 2 9.176750129102413e+00 9.176750129102045e+00 3.67706e-13 9.41647e-12 3 2.163016010750702e+01 2.163016010750014e+01 6.88161e-12 5.78382e-12 ----------------------------------------------------------------------------------------------------- 16 Es 1 -7.449178222758805e+00 -7.449178222757951e+00 8.53539e-13 9.49107e-12 2 3.647448267392939e+00 3.647448267392029e+00 9.09939e-13 9.40759e-12 3 1.083583847550482e+01 1.083583847550384e+01 9.76996e-13 7.56017e-12 ----------------------------------------------------------------------------------------------------- 17 Es 1 -3.297879060489390e+00 -3.297879060490752e+00 1.36202e-12 1.10356e-11 2 -5.366841021465845e+00 -5.366841021466106e+00 2.61124e-13 7.09388e-12 3 -4.713908471218228e+00 -4.713908471219945e+00 1.71685e-12 1.26237e-11 ----------------------------------------------------------------------------------------------------- 18 Es 1 5.445254811377525e-01 5.445254811371811e-01 5.71321e-13 1.58448e-11 2 2.316088553244371e+01 2.316088553244458e+01 8.70415e-13 3.68914e-11 3 -1.916422806885159e+01 -1.916422806884928e+01 2.30571e-12 2.44604e-11 ----------------------------------------------------------------------------------------------------- 19 Es 1 -2.983744429587903e+00 -2.983744429579296e+00 8.60689e-12 4.88409e-12 2 -1.758407831994016e+01 -1.758407831994307e+01 2.90612e-12 1.74580e-11 3 2.506946805597033e+01 2.506946805596845e+01 1.88294e-12 2.13802e-11 ----------------------------------------------------------------------------------------------------- 20 Es 1 -3.357041187725578e-01 -3.357041187704747e-01 2.08311e-12 7.59781e-12 2 3.656630069426619e+00 3.656630069423636e+00 2.98339e-12 2.45906e-11 3 3.714754216838826e+00 3.714754216839173e+00 3.47722e-13 8.72635e-12 ----------------------------------------------------------------------------------------------------- 21 Es 1 4.415389018207644e+00 4.415389018206571e+00 1.07292e-12 1.30358e-11 2 -4.594138813734133e-01 -4.594138813713926e-01 2.02072e-12 1.51107e-12 3 -1.016566143371518e+01 -1.016566143371893e+01 3.75344e-12 7.42695e-12 ----------------------------------------------------------------------------------------------------- 22 Es 1 1.139229101081407e+01 1.139229101081847e+01 4.40004e-12 4.39346e-11 2 -6.328877262086869e+00 -6.328877262089716e+00 2.84750e-12 1.46736e-11 3 -1.388348503212812e+01 -1.388348503212813e+01 1.77636e-14 2.56026e-11 ----------------------------------------------------------------------------------------------------- 23 Es 1 2.491964780094859e+00 2.491964780094737e+00 1.22569e-13 5.74740e-12 2 -1.169009351621610e-01 -1.169009351666397e-01 4.47867e-12 2.46715e-11 3 2.604213212375583e+00 2.604213212378492e+00 2.90878e-12 7.93943e-12 ----------------------------------------------------------------------------------------------------- 24 Es 1 -1.376873994849770e+01 -1.376873994849918e+01 1.48503e-12 1.01590e-11 2 -9.973816248060597e+00 -9.973816248057908e+00 2.68940e-12 1.13687e-11 3 1.488771504836768e+01 1.488771504836678e+01 8.98837e-13 1.96430e-11 ----------------------------------------------------------------------------------------------------- 25 Es 1 9.534399863162636e-01 9.534399863129444e-01 3.31923e-12 2.52052e-11 2 -5.129088903502718e+00 -5.129088903503764e+00 1.04539e-12 3.08109e-12 3 -4.192589970920598e+00 -4.192589970918505e+00 2.09344e-12 2.87850e-11 ----------------------------------------------------------------------------------------------------- 26 Es 1 -7.773054516896347e-01 -7.773054516889686e-01 6.66134e-13 1.88364e-11 2 2.225376372269919e+00 2.225376372267748e+00 2.17026e-12 1.48499e-11 3 1.979685249100592e+00 1.979685249099516e+00 1.07669e-12 3.37668e-11 ----------------------------------------------------------------------------------------------------- 27 Es 1 -2.421246633288963e+00 -2.421246633287331e+00 1.63203e-12 1.19664e-11 2 -2.257198125120433e+00 -2.257198125121475e+00 1.04228e-12 8.27516e-12 3 -2.592177038033598e-01 -2.592177038045078e-01 1.14792e-12 3.85203e-12 ----------------------------------------------------------------------------------------------------- 28 Es 1 5.189829056960276e-01 5.189829056958939e-01 1.33671e-13 3.72058e-12 2 4.146981613161461e+00 4.146981613162710e+00 1.24878e-12 5.01110e-12 3 3.220482603609211e+00 3.220482603605429e+00 3.78142e-12 1.25726e-11 ----------------------------------------------------------------------------------------------------- 29 Es 1 -1.519859223281458e+01 -1.519859223281718e+01 2.59526e-12 6.40021e-12 2 1.354101594994567e+00 1.354101594993335e+00 1.23146e-12 8.85736e-13 3 -1.613264098271155e+01 -1.613264098270927e+01 2.27374e-12 1.41789e-11 ----------------------------------------------------------------------------------------------------- 30 Es 1 6.493289255461763e+00 6.493289255460449e+00 1.31362e-12 2.07301e-12 2 2.372572193663947e+01 2.372572193664434e+01 4.87432e-12 5.12337e-11 * 3 -1.979656927316302e+01 -1.979656927316283e+01 1.84741e-13 1.18838e-11 ----------------------------------------------------------------------------------------------------- 31 Es 1 1.662570876961197e+01 1.662570876961230e+01 3.23297e-13 3.34097e-11 2 -1.221678898776111e+01 -1.221678898776120e+01 8.52651e-14 6.89226e-13 3 3.484682211321890e+01 3.484682211320915e+01 9.74865e-12 2.13802e-11 ----------------------------------------------------------------------------------------------------- 32 Es 1 -5.857638932097953e-01 -5.857638932092503e-01 5.45008e-13 4.98990e-12 2 3.837394565471428e+00 3.837394565473146e+00 1.71818e-12 1.18257e-11 3 1.291559166143333e+00 1.291559166140902e+00 2.43072e-12 3.15437e-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 dicontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 4.82372e-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 = 5.44603824615 | (Configuration in file "config-Eu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Eu 1 -3.168032560512044e-01 -3.168032560504286e-01 7.75824e-13 4.26525e-12 2 -4.012317990487902e-01 -4.012317990487179e-01 7.23865e-14 1.77003e-12 3 2.950715712988095e-01 2.950715712986260e-01 1.83464e-13 5.07205e-13 ----------------------------------------------------------------------------------------------------- 2 Eu 1 4.088027810965858e+00 4.088027810965920e+00 6.12843e-14 7.94387e-12 2 1.003722349721709e+00 1.003722349721357e+00 3.51719e-13 1.97176e-12 3 -3.463148134948259e+00 -3.463148134949741e+00 1.48237e-12 8.97060e-13 ----------------------------------------------------------------------------------------------------- 3 Eu 1 7.433183458305835e-01 7.433183458298687e-01 7.14873e-13 2.79388e-12 2 -9.264017970354682e-02 -9.264017970394725e-02 4.00430e-13 3.83264e-12 3 -1.362132831372395e+00 -1.362132831371855e+00 5.40679e-13 4.51172e-12 ----------------------------------------------------------------------------------------------------- 4 Eu 1 -5.711267805023856e+00 -5.711267805023565e+00 2.91323e-13 7.85416e-12 2 -2.848516406087924e+00 -2.848516406088755e+00 8.30891e-13 1.35980e-12 3 4.060026331933200e+00 4.060026331933286e+00 8.61533e-14 9.34364e-13 ----------------------------------------------------------------------------------------------------- 5 Eu 1 -1.476828396122006e+00 -1.476828396121757e+00 2.48690e-13 2.86478e-11 2 -1.719019948015540e+00 -1.719019948014144e+00 1.39555e-12 9.22595e-13 3 -6.070775730689491e-01 -6.070775730676388e-01 1.31029e-12 1.94267e-12 ----------------------------------------------------------------------------------------------------- 6 Eu 1 9.087719652947298e-01 9.087719652942703e-01 4.59521e-13 1.56086e-12 2 5.598745551850826e+00 5.598745551850382e+00 4.44089e-13 1.11582e-11 3 -3.805129550540137e+00 -3.805129550541793e+00 1.65601e-12 2.69784e-12 ----------------------------------------------------------------------------------------------------- 7 Eu 1 7.693859113828332e-01 7.693859113839316e-01 1.09845e-12 6.84675e-12 2 -3.839525750903884e+00 -3.839525750903915e+00 3.01981e-14 4.15179e-12 3 5.070875157673868e+00 5.070875157673956e+00 8.79297e-14 7.56994e-12 ----------------------------------------------------------------------------------------------------- 8 Eu 1 -1.189191475606380e+00 -1.189191475607070e+00 6.89671e-13 3.74833e-12 2 -1.242703475057683e+00 -1.242703475057704e+00 2.15383e-14 1.11156e-12 3 -6.220238323863709e+00 -6.220238323863970e+00 2.61124e-13 4.76774e-12 ----------------------------------------------------------------------------------------------------- 9 Eu 1 4.369033705015370e-01 4.369033705014391e-01 9.79217e-14 3.08831e-11 2 -1.207396241792050e+00 -1.207396241791923e+00 1.26565e-13 3.08420e-12 3 -2.759210580845202e+00 -2.759210580845378e+00 1.76748e-13 2.07745e-12 ----------------------------------------------------------------------------------------------------- 10 Eu 1 -1.361520925035546e+00 -1.361520925036255e+00 7.08988e-13 1.66069e-11 2 1.034883229236910e-01 1.034883229231112e-01 5.79814e-13 5.95601e-12 3 -8.860427730115734e-01 -8.860427730116459e-01 7.24976e-14 2.52454e-12 ----------------------------------------------------------------------------------------------------- 11 Eu 1 -1.003810552852877e-01 -1.003810552856576e-01 3.69899e-13 9.10082e-12 2 2.636533940776661e+00 2.636533940775092e+00 1.56897e-12 4.29745e-12 3 -2.349963611645447e+00 -2.349963611643355e+00 2.09210e-12 2.57927e-12 ----------------------------------------------------------------------------------------------------- 12 Eu 1 3.600027780947084e-01 3.600027780937809e-01 9.27480e-13 5.12068e-12 2 1.819313104909069e+00 1.819313104909398e+00 3.29070e-13 2.69074e-12 3 2.158418116799458e+00 2.158418116801316e+00 1.85763e-12 1.35056e-11 ----------------------------------------------------------------------------------------------------- 13 Eu 1 7.681160937750992e-01 7.681160937758945e-01 7.95364e-13 1.21834e-11 2 -2.110428560030499e+00 -2.110428560033468e+00 2.96962e-12 1.57598e-11 3 -2.748648242504169e+00 -2.748648242503955e+00 2.14051e-13 1.75340e-11 ----------------------------------------------------------------------------------------------------- 14 Eu 1 1.437021753129779e-01 1.437021753129053e-01 7.26363e-14 3.07551e-12 2 9.764975956802739e-02 9.764975956790579e-02 1.21597e-13 6.43367e-12 3 -2.797850229799106e-02 -2.797850229707432e-02 9.16739e-13 4.40937e-12 ----------------------------------------------------------------------------------------------------- 15 Eu 1 2.189412602277158e+00 2.189412602276257e+00 9.01057e-13 4.79572e-12 2 -5.831943783006515e+00 -5.831943783007095e+00 5.80869e-13 1.23723e-12 3 -7.044399327856589e+00 -7.044399327856310e+00 2.79776e-13 1.03215e-11 ----------------------------------------------------------------------------------------------------- 16 Eu 1 2.518299443340393e+00 2.518299443337274e+00 3.11928e-12 1.44360e-11 2 3.554610591335700e+00 3.554610591334910e+00 7.90035e-13 5.11147e-12 3 -1.577872278217768e+00 -1.577872278217367e+00 4.00791e-13 6.24278e-12 ----------------------------------------------------------------------------------------------------- 17 Eu 1 -7.326962241364340e-01 -7.326962241367571e-01 3.23075e-13 6.69398e-12 2 4.503868629800895e-01 4.503868629805316e-01 4.42091e-13 6.67300e-13 3 6.866858283343215e-01 6.866858283335787e-01 7.42739e-13 6.09268e-12 ----------------------------------------------------------------------------------------------------- 18 Eu 1 -1.690041217498315e+00 -1.690041217498338e+00 2.28706e-14 7.60503e-13 2 -1.465605550849436e+00 -1.465605550847847e+00 1.58895e-12 7.01239e-12 3 2.098689357103554e+00 2.098689357103237e+00 3.16636e-13 1.79101e-12 ----------------------------------------------------------------------------------------------------- 19 Eu 1 -3.974385463768716e+00 -3.974385463770454e+00 1.73817e-12 1.12577e-12 2 -3.632114589902462e+00 -3.632114589904724e+00 2.26263e-12 2.97198e-11 3 1.453623321744592e+00 1.453623321745653e+00 1.06071e-12 4.76152e-12 ----------------------------------------------------------------------------------------------------- 20 Eu 1 -5.114825685839450e-01 -5.114825685856073e-01 1.66223e-12 1.88030e-11 2 -5.054267838465117e-01 -5.054267838453685e-01 1.14320e-12 4.59677e-12 3 8.372136186264195e-01 8.372136186256782e-01 7.41296e-13 6.08713e-12 ----------------------------------------------------------------------------------------------------- 21 Eu 1 1.474117226109186e+00 1.474117226110752e+00 1.56652e-12 3.74811e-13 2 -3.273140779965060e+00 -3.273140779963626e+00 1.43396e-12 4.49063e-12 3 -1.809738648289052e+00 -1.809738648281106e+00 7.94653e-12 1.12164e-11 ----------------------------------------------------------------------------------------------------- 22 Eu 1 5.322101961173794e+00 5.322101961173071e+00 7.22977e-13 5.74296e-12 2 -1.537483880126212e+00 -1.537483880127323e+00 1.11111e-12 1.64324e-11 3 2.531809213467648e+00 2.531809213469056e+00 1.40776e-12 1.14166e-10 * ----------------------------------------------------------------------------------------------------- 23 Eu 1 6.792612088658700e-01 6.792612088661962e-01 3.26184e-13 1.69016e-11 2 -3.193924431444883e-01 -3.193924431474111e-01 2.92277e-12 2.88951e-11 3 8.483701080155515e-01 8.483701080145247e-01 1.02673e-12 4.15890e-12 ----------------------------------------------------------------------------------------------------- 24 Eu 1 2.807379959755862e+00 2.807379959753097e+00 2.76534e-12 9.82325e-13 2 3.793727517401472e+00 3.793727517401548e+00 7.59393e-14 3.39240e-12 3 1.198247063181176e+00 1.198247063181685e+00 5.09370e-13 1.59290e-11 ----------------------------------------------------------------------------------------------------- 25 Eu 1 -2.733730799293140e+00 -2.733730799286535e+00 6.60449e-12 6.91847e-12 2 1.543020495050770e+00 1.543020495049509e+00 1.26121e-12 1.94544e-11 3 -4.411873966092332e-01 -4.411873966078570e-01 1.37623e-12 1.48396e-11 ----------------------------------------------------------------------------------------------------- 26 Eu 1 -3.120863527193997e+00 -3.120863527195743e+00 1.74527e-12 1.21090e-11 2 1.360379630407222e+00 1.360379630405759e+00 1.46283e-12 8.55560e-12 3 1.942028089835312e+00 1.942028089836196e+00 8.84404e-13 4.01523e-12 ----------------------------------------------------------------------------------------------------- 27 Eu 1 1.092109220220241e+00 1.092109220221417e+00 1.17550e-12 5.89240e-12 2 -1.857729162562875e+00 -1.857729162563026e+00 1.51434e-13 1.08420e-11 3 1.188866556995879e+00 1.188866556994575e+00 1.30385e-12 5.54756e-12 ----------------------------------------------------------------------------------------------------- 28 Eu 1 -7.746993377384600e-01 -7.746993377420038e-01 3.54383e-12 1.12136e-11 2 8.043332318669052e-01 8.043332318667431e-01 1.62093e-13 3.94673e-12 3 -1.987176237318512e-01 -1.987176237332541e-01 1.40293e-12 1.68593e-12 ----------------------------------------------------------------------------------------------------- 29 Eu 1 -2.931576570174499e+00 -2.931576570174288e+00 2.11831e-13 3.80718e-12 2 1.565432307114735e+00 1.565432307112054e+00 2.68097e-12 1.02185e-12 3 4.131912342078872e+00 4.131912342078945e+00 7.37188e-14 1.12026e-11 ----------------------------------------------------------------------------------------------------- 30 Eu 1 1.425470783600890e+00 1.425470783600592e+00 2.97984e-13 1.69464e-11 2 7.574402448842748e+00 7.574402448842482e+00 2.65565e-13 1.07638e-11 3 6.028856267118519e+00 6.028856267117739e+00 7.79821e-13 3.08376e-12 ----------------------------------------------------------------------------------------------------- 31 Eu 1 -3.795551477829395e-02 -3.795551477713690e-02 1.15705e-12 1.10233e-11 2 -1.018040199343739e+00 -1.018040199343376e+00 3.63487e-13 1.84053e-12 3 5.196018474087637e-01 5.196018474080386e-01 7.25087e-13 1.65146e-11 ----------------------------------------------------------------------------------------------------- 32 Eu 1 9.370432797883539e-01 9.370432797890053e-01 6.51368e-13 1.01478e-11 2 9.965934186375884e-01 9.965934186360204e-01 1.56808e-12 4.55980e-12 3 2.511906071863801e-01 2.511906071879467e-01 1.56664e-12 5.86819e-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 dicontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 3.27658e-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 = 1.56779098511 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -8.613848531766124e+00 -8.613848531417164e+00 3.48960e-10 2.44236e-09 2 -4.626866011245422e+01 -4.626866011240929e+01 4.49276e-11 4.26773e-10 3 -4.374824539174945e+01 -4.374824539163493e+01 1.14518e-10 1.86325e-09 ----------------------------------------------------------------------------------------------------- 2 F 1 -9.066115302443530e+00 -9.066115303539622e+00 1.09609e-09 3.72296e-09 2 -2.168540442415552e+01 -2.168540442401379e+01 1.41728e-10 2.57520e-09 3 3.491985194675441e+00 3.491985194256821e+00 4.18621e-10 1.29756e-09 ----------------------------------------------------------------------------------------------------- 3 F 1 -4.448828388786006e+01 -4.448828388639374e+01 1.46633e-09 2.33661e-09 2 -9.223944645788117e+01 -9.223944645812756e+01 2.46388e-10 6.76008e-09 3 -5.131506445446708e+01 -5.131506445458465e+01 1.17566e-10 1.38593e-09 ----------------------------------------------------------------------------------------------------- 4 F 1 -1.344473739446199e+02 -1.344473739450069e+02 3.86962e-10 5.08561e-09 2 1.351439451520124e+02 1.351439451522714e+02 2.59007e-10 1.48003e-09 3 -2.014886220696023e+01 -2.014886220735224e+01 3.92003e-10 3.21840e-09 ----------------------------------------------------------------------------------------------------- 5 F 1 -3.345231571623062e+02 -3.345231571621667e+02 1.39494e-10 1.23708e-09 2 -5.668948734949462e+02 -5.668948734949379e+02 8.29914e-12 4.34011e-09 3 -1.438148841704663e+03 -1.438148841705509e+03 8.45375e-10 1.99043e-09 ----------------------------------------------------------------------------------------------------- 6 F 1 1.282185858650162e+03 1.282185858651125e+03 9.62473e-10 5.00017e-09 2 -1.161647906346514e+03 -1.161647906347170e+03 6.55746e-10 6.49766e-09 3 -2.049983228769044e+03 -2.049983228769103e+03 5.91172e-11 1.99543e-09 ----------------------------------------------------------------------------------------------------- 7 F 1 5.746860564668757e+03 5.746860564668870e+03 1.12777e-10 3.48155e-09 2 -1.876652554456804e+03 -1.876652554457251e+03 4.46335e-10 4.49404e-09 3 -3.195267804641622e+03 -3.195267804639149e+03 2.47292e-09 1.10822e-09 ----------------------------------------------------------------------------------------------------- 8 F 1 -2.106736890328599e+03 -2.106736890328356e+03 2.42835e-10 2.80615e-08 2 9.717305733791112e+02 9.717305733790164e+02 9.48148e-11 4.87637e-09 3 8.061208841803840e+02 8.061208841810504e+02 6.66432e-10 4.68924e-09 ----------------------------------------------------------------------------------------------------- 9 F 1 -3.435517989674856e+00 -3.435517989866079e+00 1.91223e-10 1.42070e-09 2 -2.535127621027981e+01 -2.535127621010582e+01 1.73991e-10 2.18022e-08 3 -6.608349720897751e+01 -6.608349720994109e+01 9.63581e-10 3.19852e-09 ----------------------------------------------------------------------------------------------------- 10 F 1 1.189775196698990e+01 1.189775196738170e+01 3.91797e-10 1.19765e-09 2 -4.372045973329704e+00 -4.372045973768360e+00 4.38656e-10 8.07118e-10 3 2.396701766597187e+00 2.396701766654201e+00 5.70139e-11 1.36986e-08 ----------------------------------------------------------------------------------------------------- 11 F 1 2.843603851062993e+03 2.843603851062660e+03 3.32420e-10 2.21689e-09 2 1.179813503316573e+03 1.179813503316289e+03 2.84444e-10 2.34377e-09 3 -6.799668334289321e+03 -6.799668334290129e+03 8.07631e-10 5.86442e-09 ----------------------------------------------------------------------------------------------------- 12 F 1 9.335263586973216e+00 9.335263587185700e+00 2.12484e-10 8.33795e-10 2 1.919893793756012e+01 1.919893793759269e+01 3.25677e-11 1.79889e-09 3 6.922643983738386e+01 6.922643983780993e+01 4.26070e-10 1.78903e-09 ----------------------------------------------------------------------------------------------------- 13 F 1 -7.860608775315298e+00 -7.860608775485655e+00 1.70357e-10 4.08011e-09 2 1.419186202153820e+02 1.419186202155543e+02 1.72349e-10 2.29394e-09 3 -3.293365665622483e+02 -3.293365665628384e+02 5.90092e-10 1.17376e-09 ----------------------------------------------------------------------------------------------------- 14 F 1 2.131902762559283e+01 2.131902762517316e+01 4.19668e-10 3.07620e-09 2 2.815985670296883e+01 2.815985670318215e+01 2.13319e-10 2.29275e-09 3 -5.220704575049145e+00 -5.220704574949912e+00 9.92326e-11 1.43896e-09 ----------------------------------------------------------------------------------------------------- 15 F 1 3.808935400215798e+02 3.808935400223210e+02 7.41181e-10 3.01748e-09 2 1.855454641651040e+03 1.855454641651204e+03 1.63482e-10 6.89761e-09 3 1.096689870964070e+03 1.096689870964166e+03 9.68612e-11 2.70938e-09 ----------------------------------------------------------------------------------------------------- 16 F 1 -1.509567646611814e+04 -1.509567646611986e+04 1.71349e-09 4.95493e-09 2 2.429426849891888e+04 2.429426849891642e+04 2.46655e-09 2.08274e-08 3 -3.927868428828680e+04 -3.927868428828664e+04 1.60071e-10 7.56772e-08 * ----------------------------------------------------------------------------------------------------- 17 F 1 7.993142399566588e+00 7.993142399437888e+00 1.28701e-10 2.56040e-09 2 1.030379676302828e+01 1.030379676297795e+01 5.03295e-11 1.68385e-09 3 -2.805419851335374e+00 -2.805419851336593e+00 1.21858e-12 3.46551e-09 ----------------------------------------------------------------------------------------------------- 18 F 1 -7.570247908497950e+03 -7.570247908496004e+03 1.94541e-09 9.70795e-09 2 -7.074005116605807e+03 -7.074005116604504e+03 1.30331e-09 3.43243e-09 3 -3.021726839189489e+03 -3.021726839189928e+03 4.38831e-10 2.06819e-09 ----------------------------------------------------------------------------------------------------- 19 F 1 -4.741451336872884e+03 -4.741451336875094e+03 2.21007e-09 2.98523e-08 2 -1.092389027122814e+03 -1.092389027122960e+03 1.45064e-10 1.79625e-09 3 -4.751697548316144e+02 -4.751697548324591e+02 8.44693e-10 4.36400e-08 * ----------------------------------------------------------------------------------------------------- 20 F 1 4.997497117689721e+03 4.997497117688884e+03 8.36735e-10 2.81034e-09 2 -1.549047707232902e+04 -1.549047707232872e+04 3.00133e-10 5.98084e-09 3 1.954375477013844e+04 1.954375477013897e+04 5.38421e-10 1.11173e-07 * ----------------------------------------------------------------------------------------------------- 21 F 1 -5.140877897775657e+03 -5.140877897775533e+03 1.24601e-10 5.92718e-09 2 1.571746110325202e+01 1.571746110278842e+01 4.63594e-10 4.41197e-09 3 4.242291378383335e+03 4.242291378382871e+03 4.63842e-10 4.57749e-08 * ----------------------------------------------------------------------------------------------------- 22 F 1 2.494584643722764e+02 2.494584643729739e+02 6.97440e-10 3.80169e-10 2 2.094625182159955e+03 2.094625182159984e+03 2.95586e-11 2.28620e-08 3 -5.859380582361972e+02 -5.859380582364140e+02 2.16801e-10 2.60786e-08 ----------------------------------------------------------------------------------------------------- 23 F 1 4.184404701866499e+02 4.184404701887183e+02 2.06842e-09 3.50229e-09 2 -1.550019464699887e+03 -1.550019464700749e+03 8.61746e-10 2.68142e-09 3 1.112307454367834e+03 1.112307454367065e+03 7.69205e-10 6.69525e-09 ----------------------------------------------------------------------------------------------------- 24 F 1 4.514511641967380e+03 4.514511641965983e+03 1.39789e-09 2.15377e-08 2 1.188047611853078e+03 1.188047611852718e+03 3.59933e-10 4.13502e-09 3 6.371143498678014e+02 6.371143498687658e+02 9.64405e-10 2.42335e-09 ----------------------------------------------------------------------------------------------------- 25 F 1 -4.988652405670043e+03 -4.988652405669984e+03 5.91172e-11 4.21733e-09 2 1.548699164321811e+04 1.548699164321963e+04 1.51158e-09 3.87772e-08 3 -1.953951038646291e+04 -1.953951038645878e+04 4.13274e-09 1.25183e-08 ----------------------------------------------------------------------------------------------------- 26 F 1 -5.579963033399225e+04 -5.579963033400039e+04 8.14180e-09 7.90897e-09 2 6.455995723039050e+04 6.455995723038966e+04 8.36735e-10 3.82934e-08 3 -2.590970404648338e+03 -2.590970404648413e+03 7.50333e-11 3.08773e-10 ----------------------------------------------------------------------------------------------------- 27 F 1 -4.530488790431602e+02 -4.530488790431868e+02 2.65459e-11 9.01343e-09 2 -6.521189206854917e+02 -6.521189206868262e+02 1.33446e-09 2.57182e-09 3 2.590363372649789e+03 2.590363372651081e+03 1.29194e-09 7.82711e-09 ----------------------------------------------------------------------------------------------------- 28 F 1 -3.987106166799842e+03 -3.987106166798917e+03 9.24956e-10 3.59164e-08 2 4.052038407839510e+03 4.052038407842037e+03 2.52703e-09 2.44590e-08 3 2.365307660382530e+03 2.365307660381812e+03 7.17591e-10 1.19144e-08 ----------------------------------------------------------------------------------------------------- 29 F 1 6.460662682566421e+04 6.460662682565908e+04 5.12955e-09 8.20481e-07 * 2 -6.238025349938995e+04 -6.238025349939074e+04 7.85803e-10 2.25627e-08 3 7.707201409684799e+03 7.707201409684490e+03 3.09228e-10 2.01344e-08 ----------------------------------------------------------------------------------------------------- 30 F 1 1.612017078696472e+04 1.612017078696600e+04 1.28239e-09 1.23309e-08 2 -2.402107292676349e+04 -2.402107292676320e+04 2.83762e-10 1.37734e-08 3 3.680397632622464e+04 3.680397632622084e+04 3.79805e-09 3.36076e-08 ----------------------------------------------------------------------------------------------------- 31 F 1 2.259442436992901e+01 2.259442437081708e+01 8.88065e-10 2.25995e-09 2 5.787545932890922e+01 5.787545932817520e+01 7.34019e-10 1.34156e-08 3 7.981522824815986e+00 7.981522825113577e+00 2.97591e-10 2.99652e-09 ----------------------------------------------------------------------------------------------------- 32 F 1 -8.075255405049646e+02 -8.075255405056677e+02 7.03039e-10 3.29453e-09 2 -3.579717485706760e+01 -3.579717485695487e+01 1.12735e-10 1.64251e-08 3 2.505502174843706e+03 2.505502174844748e+03 1.04274e-09 2.33740e-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 dicontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 1.20900e-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 = 3.63068675995 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -6.081058448473150e+00 -6.081058448474026e+00 8.75744e-13 1.08589e-11 2 -1.072377347283824e+01 -1.072377347283556e+01 2.67697e-12 7.70406e-12 3 -5.391808035068311e+00 -5.391808035067505e+00 8.06466e-13 9.72733e-12 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -6.931815688742062e+00 -6.931815688742301e+00 2.38920e-13 1.84297e-12 2 1.710173771983288e+01 1.710173771983496e+01 2.08189e-12 2.04967e-10 * 3 -6.534954304568376e+00 -6.534954304571129e+00 2.75335e-12 2.75957e-12 ----------------------------------------------------------------------------------------------------- 3 Fe 1 -7.096269068375441e+00 -7.096269068370658e+00 4.78284e-12 1.11680e-11 2 -3.299100273605950e+01 -3.299100273605872e+01 7.81597e-13 1.26256e-10 * 3 -4.548296245321722e+00 -4.548296245320427e+00 1.29496e-12 2.34470e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -3.280622337664231e+01 -3.280622337664098e+01 1.33582e-12 3.29052e-11 2 5.222230489223239e+01 5.222230489222848e+01 3.91509e-12 1.34435e-11 3 -7.316758909860667e+01 -7.316758909861036e+01 3.69482e-12 1.62430e-11 ----------------------------------------------------------------------------------------------------- 5 Fe 1 8.559976999231420e+00 8.559976999231823e+00 4.03233e-13 1.18536e-11 2 -8.179946007266148e+00 -8.179946007266635e+00 4.86722e-13 1.69962e-11 3 -6.960615801376310e+00 -6.960615801378281e+00 1.97087e-12 1.57527e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 9.554951935100465e+00 9.554951935100961e+00 4.95604e-13 1.08695e-11 2 -3.943850032287332e+01 -3.943850032287383e+01 5.04485e-13 1.62714e-11 3 -4.432904440041236e+01 -4.432904440041367e+01 1.30740e-12 1.95328e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.550161289207758e-02 -1.550161289193208e-02 1.45505e-13 4.03677e-12 2 6.777816828996039e-01 6.777816828991866e-01 4.17333e-13 3.58158e-12 3 5.240733934612083e+00 5.240733934612914e+00 8.30447e-13 6.33449e-12 ----------------------------------------------------------------------------------------------------- 8 Fe 1 5.391840633324610e+00 5.391840633325937e+00 1.32694e-12 3.51363e-12 2 -1.534468564495837e+01 -1.534468564495779e+01 5.80869e-13 1.03419e-11 3 2.153019012948001e+01 2.153019012947903e+01 9.80549e-13 9.53193e-12 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.168520731594964e-01 1.168520731593234e-01 1.72959e-13 6.95979e-12 2 -7.922734862636950e+00 -7.922734862631336e+00 5.61329e-12 2.68701e-11 3 -3.813893461131617e+00 -3.813893461132972e+00 1.35492e-12 2.21299e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.350210407318032e-01 6.350210407319566e-01 1.53433e-13 2.43935e-11 2 1.026619175411911e+01 1.026619175411311e+01 6.00053e-12 2.91553e-11 3 -6.160820659475493e+00 -6.160820659474883e+00 6.10179e-13 1.25198e-11 ----------------------------------------------------------------------------------------------------- 11 Fe 1 4.823857226581377e+01 4.823857226581823e+01 4.46221e-12 3.08376e-12 2 -4.833213330763559e+01 -4.833213330763537e+01 2.27374e-13 1.23663e-10 * 3 -3.346798214868263e+00 -3.346798214866296e+00 1.96643e-12 3.71925e-12 ----------------------------------------------------------------------------------------------------- 12 Fe 1 -4.821340808561492e+01 -4.821340808561752e+01 2.59348e-12 6.32383e-12 2 4.524939532226617e+01 4.524939532227018e+01 4.00746e-12 4.76703e-11 3 4.988407885774581e+00 4.988407885775398e+00 8.16236e-13 1.43663e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.238374416024296e+01 -1.238374416023155e+01 1.14024e-11 1.21680e-11 2 1.648448606358974e+01 1.648448606359281e+01 3.07310e-12 3.43476e-11 3 -2.879424459925692e+01 -2.879424459926124e+01 4.32010e-12 1.02414e-10 * ----------------------------------------------------------------------------------------------------- 14 Fe 1 2.141931297644008e+00 2.141931297643031e+00 9.76996e-13 3.44316e-11 2 3.016114938468745e+00 3.016114938470341e+00 1.59606e-12 2.19309e-11 3 -1.274680536019683e+00 -1.274680536023355e+00 3.67217e-12 1.67109e-11 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.928251580591714e+01 2.928251580591738e+01 2.48690e-13 4.68354e-11 2 3.788699021912095e+01 3.788699021911538e+01 5.57776e-12 3.34808e-11 3 4.780824225205016e+01 4.780824225205721e+01 7.04858e-12 1.41327e-11 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -9.203554925520043e+00 -9.203554925516347e+00 3.69660e-12 1.18927e-11 2 4.227622968690179e+01 4.227622968689990e+01 1.88294e-12 1.62501e-11 3 -4.004581444293860e+01 -4.004581444294501e+01 6.40910e-12 2.84643e-11 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -9.745781224873161e+00 -9.745781224879838e+00 6.67733e-12 3.24807e-11 2 -6.104278049038012e+01 -6.104278049037475e+01 5.37881e-12 2.26024e-11 3 3.024444638730774e+01 3.024444638731224e+01 4.50129e-12 1.67333e-12 ----------------------------------------------------------------------------------------------------- 18 Fe 1 3.315505070015283e+01 3.315505070015531e+01 2.48690e-12 7.11253e-12 2 1.121209305604253e+01 1.121209305604268e+01 1.58096e-13 1.07416e-11 3 5.184818080436214e+01 5.184818080436388e+01 1.74794e-12 3.70122e-11 ----------------------------------------------------------------------------------------------------- 19 Fe 1 1.129332779756769e+01 1.129332779757252e+01 4.82991e-12 3.29621e-11 2 -9.078369479766030e+00 -9.078369479769892e+00 3.86180e-12 1.65397e-11 3 -3.485828969485550e-01 -3.485828969500073e-01 1.45228e-12 7.44999e-12 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -5.166384399273862e+00 -5.166384399276033e+00 2.17071e-12 3.01359e-12 2 1.213471153848390e+01 1.213471153848799e+01 4.08917e-12 2.26841e-11 3 2.910356636743615e+01 2.910356636743774e+01 1.58451e-12 3.65219e-12 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.777878392327840e+01 -1.777878392327856e+01 1.59872e-13 8.82210e-11 2 -1.717665809847794e+01 -1.717665809847992e+01 1.97886e-12 6.48015e-12 3 -2.710063852266186e+01 -2.710063852266394e+01 2.07834e-12 1.90532e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.401255038188780e+01 1.401255038188669e+01 1.11200e-12 5.82112e-12 2 -2.070088342016540e+01 -2.070088342016643e+01 1.03029e-12 2.35616e-11 3 -4.410445580774318e+01 -4.410445580774537e+01 2.18847e-12 1.72236e-11 ----------------------------------------------------------------------------------------------------- 23 Fe 1 1.670556356313093e+01 1.670556356313049e+01 4.33431e-13 1.64313e-11 2 -1.477803711896679e+01 -1.477803711896642e+01 3.64153e-13 7.43032e-11 3 2.155563991194514e+01 2.155563991194380e+01 1.33582e-12 3.07772e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -1.810851273728925e+01 -1.810851273728686e+01 2.39098e-12 1.29070e-11 2 1.482491197923063e+01 1.482491197922909e+01 1.54543e-12 4.65761e-11 3 2.247912121126137e+01 2.247912121125588e+01 5.48894e-12 1.86340e-11 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -1.220836700833128e+01 -1.220836700833319e+01 1.91136e-12 3.11395e-11 2 1.187652657893016e+01 1.187652657893349e+01 3.33245e-12 2.59679e-10 * 3 -2.466638115015111e+01 -2.466638115014862e+01 2.49045e-12 1.68257e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -4.636285898784161e+01 -4.636285898783963e+01 1.98241e-12 6.74873e-11 2 1.522304373808528e+01 1.522304373808237e+01 2.90257e-12 2.09539e-11 3 -5.193381445231612e+01 -5.193381445231428e+01 1.84031e-12 1.30456e-11 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.173263795716775e-01 1.173263795716676e-01 9.89486e-15 2.66681e-11 2 -1.707281628916724e+01 -1.707281628917169e+01 4.44800e-12 1.54117e-11 3 1.659435603722068e+01 1.659435603722202e+01 1.33582e-12 9.73124e-11 * ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.387827208715292e+00 1.387827208716207e+00 9.15046e-13 1.93836e-11 2 4.404052726474753e+00 4.404052726475141e+00 3.87246e-13 1.89653e-11 3 3.168080878362368e+00 3.168080878360917e+00 1.45128e-12 1.95333e-11 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.970283031652836e+01 -3.970283031652601e+01 2.35190e-12 5.50884e-11 2 -4.645017537879728e+01 -4.645017537879797e+01 6.89226e-13 5.95435e-12 3 1.514656931966533e+01 1.514656931967188e+01 6.54943e-12 2.21441e-11 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.673994204583195e+01 1.673994204583369e+01 1.74083e-12 5.01004e-11 2 2.125201754188404e+01 2.125201754187889e+01 5.15499e-12 3.45004e-11 3 -2.273282856732118e+00 -2.273282856727194e+00 4.92362e-12 1.31348e-11 ----------------------------------------------------------------------------------------------------- 31 Fe 1 2.591733198856324e+01 2.591733198856303e+01 2.02505e-13 2.30489e-10 * 2 2.158360353074738e+01 2.158360353074623e+01 1.15463e-12 4.10978e-11 3 5.206664194158483e+01 5.206664194160986e+01 2.50253e-11 2.80380e-11 ----------------------------------------------------------------------------------------------------- 32 Fe 1 4.855451184757480e+01 4.855451184757902e+01 4.22062e-12 2.63753e-11 2 1.154030366067886e+01 1.154030366067220e+01 6.66667e-12 1.46567e-11 3 5.302153842453462e+01 5.302153842453274e+01 1.87583e-12 8.61888e-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 dicontinuities. Maximum error obtained for particle = 7, direction = 1: |F_model - F_numer| error = ----------------------- = 9.38645e-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 = Fl | a0 = 3.9332485199 | (Configuration in file "config-Fl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fl 1 -1.719042880171168e+00 -1.719042880171184e+00 1.57652e-14 9.10161e-13 2 -4.170341581703938e+00 -4.170341581703480e+00 4.58300e-13 2.82263e-12 3 -2.458689749035022e+00 -2.458689749035410e+00 3.88134e-13 1.55209e-12 ----------------------------------------------------------------------------------------------------- 2 Fl 1 -1.336707022302038e+01 -1.336707022301843e+01 1.94866e-12 9.99734e-12 2 1.605209481703965e+01 1.605209481703995e+01 2.98428e-13 4.72511e-12 3 1.581131800502424e-01 1.581131800512600e-01 1.01760e-12 1.37391e-11 ----------------------------------------------------------------------------------------------------- 3 Fl 1 -1.626104340894590e+01 -1.626104340894737e+01 1.47438e-12 2.35723e-11 2 -6.380556454882417e+00 -6.380556454882452e+00 3.46390e-14 2.56328e-12 3 -2.806245170875708e+00 -2.806245170875549e+00 1.58984e-13 1.30442e-11 ----------------------------------------------------------------------------------------------------- 4 Fl 1 1.504771284846508e+00 1.504771284847918e+00 1.40976e-12 7.06346e-12 2 1.317984514100082e+01 1.317984514100067e+01 1.49214e-13 5.86908e-12 3 -4.647774036960768e+00 -4.647774036959591e+00 1.17684e-12 7.26086e-12 ----------------------------------------------------------------------------------------------------- 5 Fl 1 2.540388588963335e+00 2.540388588962146e+00 1.18927e-12 1.08158e-11 2 -2.810042827677632e+01 -2.810042827677626e+01 6.03961e-14 1.40048e-11 3 -7.238789546393403e+00 -7.238789546393842e+00 4.38760e-13 1.67333e-12 ----------------------------------------------------------------------------------------------------- 6 Fl 1 2.019556047782178e+01 2.019556047782295e+01 1.17595e-12 7.72360e-12 2 1.447167163165615e+01 1.447167163165761e+01 1.46549e-12 4.84768e-12 3 5.025181779623085e-01 5.025181779624897e-01 1.81188e-13 4.42102e-12 ----------------------------------------------------------------------------------------------------- 7 Fl 1 -2.409071635347077e+00 -2.409071635345144e+00 1.93356e-12 6.21059e-12 2 -8.907787558629908e+00 -8.907787558629597e+00 3.10862e-13 2.73577e-11 3 -8.582787893035432e+00 -8.582787893035258e+00 1.74083e-13 1.50830e-11 ----------------------------------------------------------------------------------------------------- 8 Fl 1 9.051576141343636e+00 9.051576141345661e+00 2.02505e-12 2.89013e-12 2 -2.916832117684497e+00 -2.916832117684645e+00 1.47882e-13 1.19662e-10 * 3 -2.686884217699925e+00 -2.686884217697615e+00 2.31060e-12 9.23039e-12 ----------------------------------------------------------------------------------------------------- 9 Fl 1 1.608177696380834e+00 1.608177696379537e+00 1.29718e-12 8.52829e-12 2 -7.139493510901375e+00 -7.139493510901960e+00 5.84421e-13 2.23199e-12 3 -5.408161887478731e+00 -5.408161887477672e+00 1.05960e-12 6.64357e-12 ----------------------------------------------------------------------------------------------------- 10 Fl 1 -2.557099354081546e+00 -2.557099354082001e+00 4.54747e-13 1.00000e-11 2 4.865008463311561e+00 4.865008463310693e+00 8.67750e-13 5.31841e-12 3 -1.101183951691766e+01 -1.101183951691693e+01 7.24754e-13 2.82974e-12 ----------------------------------------------------------------------------------------------------- 11 Fl 1 7.429514601138120e+00 7.429514601137659e+00 4.60965e-13 2.42117e-12 2 -2.433360945443359e+01 -2.433360945444017e+01 6.58318e-12 1.31628e-11 3 -1.611449434164825e+01 -1.611449434164822e+01 3.19744e-14 6.35580e-12 ----------------------------------------------------------------------------------------------------- 12 Fl 1 -8.578298204398562e+00 -8.578298204400593e+00 2.03038e-12 1.06741e-11 2 1.071013204636823e+01 1.071013204636768e+01 5.47118e-13 4.44622e-12 3 5.539629058473085e+00 5.539629058472514e+00 5.71099e-13 2.73825e-12 ----------------------------------------------------------------------------------------------------- 13 Fl 1 -2.487995108181200e+00 -2.487995108181321e+00 1.21680e-13 7.77645e-12 2 7.538531664866943e+00 7.538531664866625e+00 3.17968e-13 1.70175e-12 3 -6.277394750003400e+00 -6.277394750002504e+00 8.96172e-13 9.49942e-11 * ----------------------------------------------------------------------------------------------------- 14 Fl 1 8.472000640600420e+00 8.472000640600918e+00 4.97380e-13 1.20242e-11 2 4.313703181215769e-01 4.313703181209966e-01 5.80258e-13 1.01008e-12 3 -9.897615482319278e+00 -9.897615482320896e+00 1.61826e-12 1.36566e-11 ----------------------------------------------------------------------------------------------------- 15 Fl 1 1.341775341055714e+01 1.341775341055482e+01 2.32525e-12 2.05382e-11 2 -2.152712395235962e+01 -2.152712395236830e+01 8.67928e-12 3.01522e-10 * 3 -2.480641033914619e+00 -2.480641033917447e+00 2.82885e-12 1.55027e-11 ----------------------------------------------------------------------------------------------------- 16 Fl 1 -1.668414893006420e+01 -1.668414893006610e+01 1.90425e-12 1.75326e-11 2 1.354931234088053e+01 1.354931234087398e+01 6.55831e-12 8.19966e-12 3 1.323764730157839e+01 1.323764730157727e+01 1.11733e-12 1.63691e-11 ----------------------------------------------------------------------------------------------------- 17 Fl 1 -3.854193697823285e+00 -3.854193697829492e+00 6.20659e-12 2.60769e-12 2 -1.021074781845594e+01 -1.021074781845317e+01 2.77467e-12 2.54534e-11 3 3.650894692247749e+00 3.650894692247132e+00 6.17284e-13 2.02149e-12 ----------------------------------------------------------------------------------------------------- 18 Fl 1 -7.331845863822668e+00 -7.331845863824903e+00 2.23466e-12 4.09726e-11 2 4.037385301987151e+01 4.037385301987202e+01 5.11591e-13 1.18590e-11 3 -2.152218940873496e+01 -2.152218940873214e+01 2.82085e-12 2.05880e-11 ----------------------------------------------------------------------------------------------------- 19 Fl 1 3.281076349490546e+01 3.281076349490855e+01 3.09086e-12 1.74154e-11 2 -6.228090422084510e+01 -6.228090422084641e+01 1.30740e-12 4.20997e-11 3 3.016539931851010e+01 3.016539931850588e+01 4.22773e-12 1.39977e-11 ----------------------------------------------------------------------------------------------------- 20 Fl 1 -3.874464148625245e+01 -3.874464148625044e+01 2.00373e-12 1.98952e-11 2 3.912701126787289e+01 3.912701126787358e+01 6.89226e-13 1.62430e-11 3 5.811880594995663e+00 5.811880594979685e+00 1.59783e-11 4.02300e-11 ----------------------------------------------------------------------------------------------------- 21 Fl 1 1.565046800649543e+01 1.565046800649751e+01 2.08367e-12 8.45368e-12 2 -1.008802824774850e+01 -1.008802824775138e+01 2.87947e-12 5.26565e-11 3 3.709534200626625e+00 3.709534200625138e+00 1.48770e-12 1.59548e-11 ----------------------------------------------------------------------------------------------------- 22 Fl 1 -3.358948569332400e-02 -3.358948569221124e-02 1.11277e-12 4.66480e-12 2 1.345378504385189e+01 1.345378504385356e+01 1.66622e-12 3.04947e-11 3 5.741551057871670e+00 5.741551057875347e+00 3.67706e-12 3.34470e-11 ----------------------------------------------------------------------------------------------------- 23 Fl 1 2.637981254894061e+01 2.637981254893243e+01 8.17479e-12 1.67972e-11 2 -2.574521804049698e+01 -2.574521804049686e+01 1.24345e-13 3.72218e-11 3 1.931784379595302e+00 1.931784379596982e+00 1.67999e-12 2.43650e-12 ----------------------------------------------------------------------------------------------------- 24 Fl 1 -2.510369695235357e+01 -2.510369695235263e+01 9.34364e-13 1.54010e-11 2 2.587875313894213e+01 2.587875313893948e+01 2.65032e-12 3.73390e-12 3 2.310558738035960e+00 2.310558738035950e+00 9.76996e-15 8.04246e-12 ----------------------------------------------------------------------------------------------------- 25 Fl 1 -2.399720977993179e+01 -2.399720977993336e+01 1.56319e-12 1.61933e-11 2 -2.562554113366545e+01 -2.562554113366983e+01 4.37339e-12 3.03331e-11 3 3.387998044852436e+00 3.387998044851126e+00 1.31006e-12 3.99503e-12 ----------------------------------------------------------------------------------------------------- 26 Fl 1 1.593385719473135e+01 1.593385719472112e+01 1.02300e-11 2.46274e-11 2 4.396574425034644e+01 4.396574425034770e+01 1.26477e-12 6.52989e-12 3 4.988201089114494e+00 4.988201089111908e+00 2.58549e-12 4.18519e-11 ----------------------------------------------------------------------------------------------------- 27 Fl 1 -9.056464791479875e+00 -9.056464791479705e+00 1.70530e-13 3.55698e-11 2 -1.748502213630336e+01 -1.748502213630176e+01 1.60227e-12 3.10553e-09 * 3 1.354834970556609e+01 1.354834970556705e+01 9.57456e-13 3.16458e-11 ----------------------------------------------------------------------------------------------------- 28 Fl 1 -1.182840787997774e+01 -1.182840787997824e+01 4.92051e-13 2.49649e-11 2 7.982956919214573e+00 7.982956919215265e+00 6.91891e-13 2.80247e-11 3 9.760199473229834e+00 9.760199473233213e+00 3.37863e-12 6.02665e-11 ----------------------------------------------------------------------------------------------------- 29 Fl 1 1.837159417316762e+01 1.837159417316306e+01 4.55813e-12 1.03384e-11 2 -1.948667787014246e+01 -1.948667787014700e+01 4.53682e-12 1.08500e-11 3 -2.347603806637535e+01 -2.347603806637165e+01 3.69837e-12 7.42624e-11 ----------------------------------------------------------------------------------------------------- 30 Fl 1 2.064796375471140e+00 2.064796375470769e+00 3.70814e-13 9.59322e-12 2 8.083306195798071e+00 8.083306195793304e+00 4.76774e-12 7.99183e-12 3 3.838862296463875e+00 3.838862296465110e+00 1.23546e-12 9.78684e-12 ----------------------------------------------------------------------------------------------------- 31 Fl 1 2.066096900414147e+01 2.066096900414620e+01 4.72511e-12 2.93063e-11 2 -2.281741221270342e+01 -2.281741221270059e+01 2.83151e-12 1.99868e-09 * 3 2.140523736321255e+00 2.140523736319337e+00 1.91802e-12 5.94280e-12 ----------------------------------------------------------------------------------------------------- 32 Fl 1 -1.207818395796011e+01 -1.207818395796114e+01 1.02673e-12 7.05214e-12 2 3.755234832858994e+01 3.755234832858550e+01 4.44089e-12 1.06297e-11 3 1.418590005589742e+01 1.418590005589965e+01 2.22578e-12 2.61036e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 3.31285e-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 = Fm | a0 = 4.5933713913 | (Configuration in file "config-Fm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fm 1 2.293335976193958e-01 2.293335976198824e-01 4.86639e-13 9.43881e-12 2 -1.598671612569050e-01 -1.598671612580357e-01 1.13071e-12 4.07321e-12 3 -3.029220229390043e-02 -3.029220229358480e-02 3.15626e-13 9.26638e-12 ----------------------------------------------------------------------------------------------------- 2 Fm 1 -1.156748085730097e+01 -1.156748085729953e+01 1.44418e-12 7.70228e-12 2 7.747450942394361e+00 7.747450942393276e+00 1.08535e-12 1.49469e-10 * 3 -3.835902684854193e+00 -3.835902684854988e+00 7.95364e-13 1.78384e-10 * ----------------------------------------------------------------------------------------------------- 3 Fm 1 2.065965507125015e+00 2.065965507126287e+00 1.27187e-12 7.31015e-12 2 -2.758794304753843e+00 -2.758794304752400e+00 1.44329e-12 7.75424e-12 3 -6.410526621960991e+00 -6.410526621961425e+00 4.34319e-13 5.90195e-12 ----------------------------------------------------------------------------------------------------- 4 Fm 1 -2.644306256155028e+00 -2.644306256155271e+00 2.42473e-13 9.03499e-12 2 -1.325562911027509e+00 -1.325562911028557e+00 1.04738e-12 5.77516e-12 3 -1.262378568123871e+00 -1.262378568124709e+00 8.37996e-13 2.42673e-12 ----------------------------------------------------------------------------------------------------- 5 Fm 1 5.937609213559155e+00 5.937609213558395e+00 7.60281e-13 7.98028e-12 2 -1.832532948740419e+01 -1.832532948740455e+01 3.62377e-13 1.11307e-11 3 -9.643073627455168e+00 -9.643073627454744e+00 4.24549e-13 5.13012e-12 ----------------------------------------------------------------------------------------------------- 6 Fm 1 1.547516268972854e-01 1.547516268957341e-01 1.55134e-12 5.74950e-11 * 2 4.467341571128678e+00 4.467341571128837e+00 1.58984e-13 1.33351e-11 3 -2.892425114538566e+00 -2.892425114539713e+00 1.14708e-12 2.49871e-11 ----------------------------------------------------------------------------------------------------- 7 Fm 1 2.447391487350643e+00 2.447391487349992e+00 6.50591e-13 1.41420e-11 2 -4.389531138464135e+00 -4.389531138464897e+00 7.62057e-13 4.09450e-12 3 5.041929746538536e+00 5.041929746537304e+00 1.23190e-12 2.44338e-12 ----------------------------------------------------------------------------------------------------- 8 Fm 1 2.108266503846243e+00 2.108266503844435e+00 1.80789e-12 8.56160e-12 2 1.424575394634715e+01 1.424575394634783e+01 6.71463e-13 1.08713e-11 3 1.283435037863590e+01 1.283435037863527e+01 6.35936e-13 3.31823e-12 ----------------------------------------------------------------------------------------------------- 9 Fm 1 -2.838820726476932e+00 -2.838820726479558e+00 2.62546e-12 5.63460e-12 2 -3.436076801887165e-01 -3.436076801893675e-01 6.51035e-13 3.76366e-12 3 -2.632697701535100e+00 -2.632697701537129e+00 2.02904e-12 7.58371e-12 ----------------------------------------------------------------------------------------------------- 10 Fm 1 -9.771153202130007e-01 -9.771153202154397e-01 2.43894e-12 8.08598e-12 2 3.567157030820848e+00 3.567157030818819e+00 2.02904e-12 1.18860e-11 3 -1.288435752594603e+00 -1.288435752596919e+00 2.31681e-12 1.06004e-11 ----------------------------------------------------------------------------------------------------- 11 Fm 1 9.147719189295206e+00 9.147719189293861e+00 1.34470e-12 1.20419e-11 2 2.230731504634285e+00 2.230731504636873e+00 2.58815e-12 1.28719e-11 3 3.935482332510567e+00 3.935482332509570e+00 9.96980e-13 1.49840e-11 ----------------------------------------------------------------------------------------------------- 12 Fm 1 -1.729655718670508e+00 -1.729655718669925e+00 5.83089e-13 2.72626e-12 2 2.644479797356478e+00 2.644479797356980e+00 5.02709e-13 1.72817e-11 3 -2.505377238045635e+00 -2.505377238053554e+00 7.91944e-12 1.99285e-11 ----------------------------------------------------------------------------------------------------- 13 Fm 1 -1.359237545052407e+00 -1.359237545062535e+00 1.01283e-11 1.86340e-11 2 -7.192295047254571e+00 -7.192295047249353e+00 5.21805e-12 1.67368e-11 3 -3.184961299857322e+00 -3.184961299858197e+00 8.75300e-13 7.85638e-12 ----------------------------------------------------------------------------------------------------- 14 Fm 1 4.492014352948556e+00 4.492014352948512e+00 4.35207e-14 2.31557e-11 2 1.174469291657294e+01 1.174469291657145e+01 1.49747e-12 1.90283e-11 3 -1.113825867567059e+01 -1.113825867567276e+01 2.16716e-12 1.50440e-11 ----------------------------------------------------------------------------------------------------- 15 Fm 1 1.093217870107333e+01 1.093217870107020e+01 3.13349e-12 2.95177e-11 2 -1.872941293067479e+01 -1.872941293067113e+01 3.66285e-12 1.01181e-11 3 1.099437216544911e+01 1.099437216545501e+01 5.89750e-12 7.36122e-12 ----------------------------------------------------------------------------------------------------- 16 Fm 1 -8.229392343526120e+00 -8.229392343527529e+00 1.40865e-12 1.89768e-11 2 1.181136648303000e+01 1.181136648302957e+01 4.22773e-13 1.84812e-11 3 -1.610773142291789e+00 -1.610773142289997e+00 1.79190e-12 1.71796e-12 ----------------------------------------------------------------------------------------------------- 17 Fm 1 -4.503477667345710e+00 -4.503477667342238e+00 3.47189e-12 2.57216e-11 2 -1.884842827052865e+00 -1.884842827055521e+00 2.65543e-12 1.27429e-11 3 5.601303059248343e+00 5.601303059247654e+00 6.88338e-13 1.71321e-11 ----------------------------------------------------------------------------------------------------- 18 Fm 1 2.362857864576049e+00 2.362857864578225e+00 2.17604e-12 2.35514e-11 2 4.555813554918587e+00 4.555813554917524e+00 1.06315e-12 7.26708e-12 3 -6.272724222574410e+00 -6.272724222572892e+00 1.51790e-12 1.68932e-11 ----------------------------------------------------------------------------------------------------- 19 Fm 1 -8.229542376607874e+00 -8.229542376607274e+00 6.00409e-13 3.74918e-11 2 -6.765039597083332e+00 -6.765039597080783e+00 2.54907e-12 1.54348e-11 3 4.295144637297255e+00 4.295144637294570e+00 2.68496e-12 1.06635e-11 ----------------------------------------------------------------------------------------------------- 20 Fm 1 -3.100248709190684e+00 -3.100248709191227e+00 5.42677e-13 7.64899e-12 2 7.275196189752894e-01 7.275196189753460e-01 5.66214e-14 1.12227e-11 3 2.994623519956564e+00 2.994623519956557e+00 7.10543e-15 5.89306e-13 ----------------------------------------------------------------------------------------------------- 21 Fm 1 3.501362967205365e+00 3.501362967203455e+00 1.91003e-12 5.13367e-12 2 -3.909160502118121e+00 -3.909160502117027e+00 1.09424e-12 9.12737e-12 3 -6.288013220469259e+00 -6.288013220469233e+00 2.66454e-14 3.52873e-12 ----------------------------------------------------------------------------------------------------- 22 Fm 1 1.361900644304273e+00 1.361900644305798e+00 1.52500e-12 7.22200e-12 2 3.145050067342261e+00 3.145050067343221e+00 9.60121e-13 8.46390e-12 3 -4.025321276473319e+00 -4.025321276473199e+00 1.19904e-13 1.85132e-11 ----------------------------------------------------------------------------------------------------- 23 Fm 1 1.371131289426801e+00 1.371131289428584e+00 1.78324e-12 4.57123e-12 2 -2.103199398184921e+00 -2.103199398184455e+00 4.65850e-13 1.33852e-09 * 3 2.763275427689864e+00 2.763275427688644e+00 1.22036e-12 2.47388e-10 * ----------------------------------------------------------------------------------------------------- 24 Fm 1 5.754489083322698e+00 5.754489083322662e+00 3.64153e-14 7.78666e-12 2 8.336294790362158e+00 8.336294790363988e+00 1.82965e-12 2.62208e-11 3 5.197325522568835e+00 5.197325522570033e+00 1.19815e-12 1.59179e-11 ----------------------------------------------------------------------------------------------------- 25 Fm 1 -4.121775979913075e+00 -4.121775979915711e+00 2.63611e-12 1.30269e-11 2 -4.757849008747918e+00 -4.757849008747927e+00 8.88178e-15 9.92504e-11 * 3 4.829380839055488e+00 4.829380839050614e+00 4.87343e-12 3.28715e-12 ----------------------------------------------------------------------------------------------------- 26 Fm 1 -1.889790127991121e+00 -1.889790127991597e+00 4.76064e-13 1.67624e-10 * 2 5.699069712353140e+00 5.699069712355008e+00 1.86784e-12 1.68514e-11 3 9.332972962959027e-01 9.332972962924319e-01 3.47089e-12 1.76329e-11 ----------------------------------------------------------------------------------------------------- 27 Fm 1 -5.613087661420225e+00 -5.613087661422647e+00 2.42206e-12 1.94511e-12 2 -3.564589189667058e+00 -3.564589189666137e+00 9.20597e-13 9.92095e-13 3 3.665988412488634e+00 3.665988412488520e+00 1.14131e-13 2.65596e-11 ----------------------------------------------------------------------------------------------------- 28 Fm 1 -5.142910600432489e-01 -5.142910600428677e-01 3.81140e-13 1.43953e-11 2 6.062574566922986e-01 6.062574566919179e-01 3.80695e-13 1.78928e-11 3 9.143064493389735e-01 9.143064493400890e-01 1.11544e-12 1.36755e-11 ----------------------------------------------------------------------------------------------------- 29 Fm 1 1.016180637105752e+00 1.016180637105236e+00 5.16032e-13 3.03413e-11 2 -8.699581714635782e+00 -8.699581714636173e+00 3.90799e-13 9.29390e-12 3 -5.506246603022946e+00 -5.506246603026998e+00 4.05187e-12 1.72093e-11 ----------------------------------------------------------------------------------------------------- 30 Fm 1 -2.523516346769531e-01 -2.523516346791062e-01 2.15306e-12 1.26310e-12 2 2.018245792642272e-01 2.018245792695311e-01 5.30387e-12 6.98286e-12 3 -1.629719631354416e+00 -1.629719631356505e+00 2.08988e-12 6.44795e-12 ----------------------------------------------------------------------------------------------------- 31 Fm 1 4.980423079087501e+00 4.980423079088732e+00 1.23102e-12 6.43396e-12 2 -3.369730650645146e+00 -3.369730650642792e+00 2.35412e-12 3.36708e-11 3 4.151127072290162e+00 4.151127072290255e+00 9.32587e-14 7.99893e-12 ----------------------------------------------------------------------------------------------------- 32 Fm 1 -2.930017601594037e-01 -2.930017601702093e-01 1.08056e-11 1.64916e-11 2 6.547589576967106e+00 6.547589576967997e+00 8.90843e-13 1.94973e-11 3 2.005220723751937e+00 2.005220723756616e+00 4.67937e-12 1.17120e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 3.68791e-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 = Fr | a0 = 7.15135574341 | (Configuration in file "config-Fr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fr 1 -2.459755210748525e+00 -2.459755210747822e+00 7.02993e-13 2.56950e-12 2 -2.903313265180078e+00 -2.903313265180599e+00 5.20473e-13 1.24656e-12 3 -6.892014306774037e-01 -6.892014306761167e-01 1.28697e-12 3.85092e-12 ----------------------------------------------------------------------------------------------------- 2 Fr 1 2.756774376964432e+00 2.756774376964346e+00 8.52651e-14 5.68257e-12 2 2.825670112200710e+00 2.825670112201072e+00 3.62377e-13 3.32268e-12 3 -9.954956127693941e-01 -9.954956127693220e-01 7.21645e-14 8.15348e-13 ----------------------------------------------------------------------------------------------------- 3 Fr 1 5.183182971771945e-01 5.183182971772313e-01 3.68594e-14 1.65790e-12 2 -2.198736922998436e+00 -2.198736922998133e+00 3.02425e-13 1.62981e-12 3 -1.648457034059361e+00 -1.648457034058890e+00 4.70290e-13 2.88969e-12 ----------------------------------------------------------------------------------------------------- 4 Fr 1 -1.315368328676446e+00 -1.315368328676672e+00 2.26263e-13 1.65534e-11 2 -4.121085552924322e-01 -4.121085552920440e-01 3.88189e-13 1.44534e-12 3 1.334398321198690e+00 1.334398321198692e+00 1.99840e-15 6.00409e-13 ----------------------------------------------------------------------------------------------------- 5 Fr 1 -7.028482279012671e-01 -7.028482279005074e-01 7.59726e-13 6.12510e-13 2 -5.629095367476927e-01 -5.629095367477421e-01 4.94049e-14 3.95073e-12 3 1.150382385782820e-01 1.150382385772652e-01 1.01681e-12 4.17935e-12 ----------------------------------------------------------------------------------------------------- 6 Fr 1 4.774466259599909e-01 4.774466259590379e-01 9.53015e-13 1.55076e-12 2 8.601261772859485e-01 8.601261772867904e-01 8.41882e-13 3.27560e-12 3 -5.566568441869210e-01 -5.566568441873386e-01 4.17666e-13 2.69396e-12 ----------------------------------------------------------------------------------------------------- 7 Fr 1 -3.800765814463239e-01 -3.800765814462436e-01 8.03246e-14 2.74020e-12 2 -5.719435320128082e-01 -5.719435320135595e-01 7.51288e-13 2.23721e-12 3 3.696311162673889e-01 3.696311162663972e-01 9.91707e-13 5.41989e-12 ----------------------------------------------------------------------------------------------------- 8 Fr 1 7.784714917130324e-01 7.784714917120610e-01 9.71445e-13 6.22191e-12 2 -1.609633713977879e+00 -1.609633713978630e+00 7.51177e-13 1.51812e-12 3 1.230276276506173e+00 1.230276276506154e+00 1.93179e-14 7.08544e-13 ----------------------------------------------------------------------------------------------------- 9 Fr 1 -4.444485013298075e-01 -4.444485013297511e-01 5.63438e-14 5.48561e-13 2 -5.115816597001580e-01 -5.115816596994612e-01 6.96776e-13 4.11760e-12 3 -1.263466679570690e+00 -1.263466679570927e+00 2.36700e-13 8.83338e-12 ----------------------------------------------------------------------------------------------------- 10 Fr 1 1.673576341122561e+00 1.673576341122664e+00 1.03695e-13 3.28471e-12 2 2.355917912590821e-01 2.355917912595714e-01 4.89331e-13 3.76499e-12 3 -1.091724678200136e+00 -1.091724678199791e+00 3.44835e-13 4.12026e-12 ----------------------------------------------------------------------------------------------------- 11 Fr 1 -5.034082531559535e-01 -5.034082531550677e-01 8.85847e-13 5.71532e-12 2 -4.420014445314688e-01 -4.420014445315804e-01 1.11633e-13 7.05402e-12 3 -2.044855055293322e+00 -2.044855055291567e+00 1.75504e-12 4.62808e-11 * ----------------------------------------------------------------------------------------------------- 12 Fr 1 -1.222849972572232e+00 -1.222849972572611e+00 3.78808e-13 2.99221e-11 * 2 7.574120589189314e-01 7.574120589188914e-01 3.99680e-14 6.27616e-11 * 3 1.718631590547221e+00 1.718631590546635e+00 5.86198e-13 3.65641e-12 ----------------------------------------------------------------------------------------------------- 13 Fr 1 -1.598301147352856e+00 -1.598301147355114e+00 2.25731e-12 6.16440e-12 2 8.918785450727950e-01 8.918785450725969e-01 1.98064e-13 2.59692e-12 3 -2.276917296169541e+00 -2.276917296170127e+00 5.85754e-13 5.35350e-12 ----------------------------------------------------------------------------------------------------- 14 Fr 1 -1.302788443763759e-01 -1.302788443768626e-01 4.86750e-13 2.01172e-12 2 1.267241606413229e-01 1.267241606419291e-01 6.06210e-13 4.31766e-12 3 5.567397677050023e-02 5.567397677090734e-02 4.07112e-13 5.95555e-12 ----------------------------------------------------------------------------------------------------- 15 Fr 1 1.339258931832596e+00 1.339258931832870e+00 2.74225e-13 7.59393e-13 2 8.943335176969566e-01 8.943335176968402e-01 1.16351e-13 5.34572e-12 3 1.386805118249561e+00 1.386805118249852e+00 2.90878e-13 1.93749e-10 * ----------------------------------------------------------------------------------------------------- 16 Fr 1 1.002918440995098e+00 1.002918440994890e+00 2.08722e-13 1.03024e-11 2 -2.779955132410556e-04 -2.779955129677825e-04 2.73273e-13 1.76658e-12 3 -1.093281506042264e+00 -1.093281506043270e+00 1.00608e-12 5.60818e-12 ----------------------------------------------------------------------------------------------------- 17 Fr 1 -1.123443315169993e+00 -1.123443315170806e+00 8.12683e-13 3.06448e-11 * 2 -8.289687260275743e-01 -8.289687260276556e-01 8.12683e-14 8.57747e-12 3 3.479414958898402e-01 3.479414958900870e-01 2.46858e-13 4.92473e-12 ----------------------------------------------------------------------------------------------------- 18 Fr 1 1.277824979924565e+00 1.277824979923873e+00 6.92113e-13 1.53166e-12 2 2.759957944084927e+00 2.759957944085879e+00 9.52571e-13 1.31588e-11 3 1.215211542377335e+00 1.215211542377362e+00 2.70894e-14 7.71117e-12 ----------------------------------------------------------------------------------------------------- 19 Fr 1 -1.388134852866542e+00 -1.388134852866120e+00 4.22329e-13 1.43154e-11 2 -3.873337738426270e-01 -3.873337738436470e-01 1.02002e-12 3.75361e-12 3 1.009963467082863e+00 1.009963467082669e+00 1.93623e-13 1.14990e-11 ----------------------------------------------------------------------------------------------------- 20 Fr 1 -4.016714436697175e-01 -4.016714436733422e-01 3.62471e-12 4.15190e-12 2 -1.296496355969943e+00 -1.296496355970399e+00 4.56302e-13 4.41225e-12 3 1.848814872067137e+00 1.848814872068623e+00 1.48659e-12 8.64997e-12 ----------------------------------------------------------------------------------------------------- 21 Fr 1 2.014083947533152e+00 2.014083947534862e+00 1.71063e-12 2.81153e-12 2 -1.319440572992814e+00 -1.319440572989939e+00 2.87526e-12 4.11959e-12 3 -1.979649000337517e+00 -1.979649000337578e+00 6.10623e-14 2.34501e-12 ----------------------------------------------------------------------------------------------------- 22 Fr 1 -1.546456486680196e-01 -1.546456486680994e-01 7.97695e-14 5.30023e-12 2 -5.341616843398710e-01 -5.341616843408991e-01 1.02807e-12 7.10443e-12 3 5.670891744870559e-01 5.670891744879871e-01 9.31255e-13 5.71698e-12 ----------------------------------------------------------------------------------------------------- 23 Fr 1 -9.219483231647672e-02 -9.219483231424667e-02 2.23005e-12 2.33873e-12 2 2.494095228590065e-01 2.494095228590227e-01 1.62370e-14 3.03060e-12 3 -1.955293516695663e-01 -1.955293516700552e-01 4.88942e-13 5.13828e-12 ----------------------------------------------------------------------------------------------------- 24 Fr 1 3.456711683538549e-01 3.456711683530558e-01 7.99083e-13 5.27894e-12 2 1.070850589704343e+00 1.070850589704060e+00 2.82885e-13 2.43117e-12 3 1.187905713105805e+00 1.187905713106050e+00 2.45137e-13 1.08358e-12 ----------------------------------------------------------------------------------------------------- 25 Fr 1 -5.127208464062069e-01 -5.127208464056581e-01 5.48783e-13 9.45855e-12 2 2.004444780799041e+00 2.004444780798694e+00 3.47278e-13 6.74349e-12 3 -9.090948713712397e-01 -9.090948713708552e-01 3.84470e-13 7.82674e-12 ----------------------------------------------------------------------------------------------------- 26 Fr 1 -9.409524269238230e-01 -9.409524269236716e-01 1.51323e-13 1.50335e-12 2 1.720524023484679e+00 1.720524023486242e+00 1.56319e-12 3.18545e-12 3 1.568471891562753e+00 1.568471891561474e+00 1.27942e-12 9.97957e-12 ----------------------------------------------------------------------------------------------------- 27 Fr 1 -5.859794767975396e-01 -5.859794767973801e-01 1.59539e-13 9.23706e-13 2 -5.346724398844040e-01 -5.346724398851080e-01 7.03992e-13 5.04186e-12 3 1.210550100710652e+00 1.210550100711447e+00 7.95142e-13 6.01874e-12 ----------------------------------------------------------------------------------------------------- 28 Fr 1 -1.545047335997836e-01 -1.545047335987706e-01 1.01305e-12 2.89599e-12 2 -5.064396861047657e-02 -5.064396861001470e-02 4.61874e-13 3.69694e-12 3 -1.076102423161387e-01 -1.076102423155012e-01 6.37559e-13 1.66448e-11 ----------------------------------------------------------------------------------------------------- 29 Fr 1 1.797330225481216e+00 1.797330225482463e+00 1.24745e-12 2.22879e-11 * 2 -8.097415339088099e-01 -8.097415339096194e-01 8.09575e-13 5.17653e-12 3 -5.689645601898928e-01 -5.689645601891989e-01 6.93889e-13 6.87528e-12 ----------------------------------------------------------------------------------------------------- 30 Fr 1 2.082294070461341e+00 2.082294070460465e+00 8.76632e-13 1.05085e-11 2 -6.018614831738715e-02 -6.018614831801657e-02 6.29413e-13 1.05618e-11 3 -1.950425578223482e+00 -1.950425578223611e+00 1.29008e-13 6.11378e-12 ----------------------------------------------------------------------------------------------------- 31 Fr 1 -1.349560994191419e-01 -1.349560994192223e-01 8.03801e-14 8.29808e-13 2 2.559998889064103e-01 2.559998889079053e-01 1.49497e-12 1.70978e-11 3 1.813269672913848e-01 1.813269672924052e-01 1.02041e-12 1.29042e-11 ----------------------------------------------------------------------------------------------------- 32 Fr 1 -1.817430154122000e+00 -1.817430154121868e+00 1.31894e-13 9.12359e-12 2 3.812287169339476e-01 3.812287169327478e-01 1.19971e-12 1.60899e-12 3 2.023599878384228e+00 2.023599878387915e+00 3.68727e-12 5.74074e-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 dicontinuities. Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 9.83013e-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 = Ga | a0 = 3.35563468933 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 -2.248927093988198e+02 -2.248927093988310e+02 1.12266e-11 8.63452e-11 2 -2.269616371221587e+02 -2.269616371221626e+02 3.95062e-12 8.28777e-11 3 6.334516606527483e+00 6.334516606536831e+00 9.34808e-12 1.52252e-11 ----------------------------------------------------------------------------------------------------- 2 Ga 1 2.397033508734370e+02 2.397033508734434e+02 6.36646e-12 3.54987e-11 2 2.102992550645452e+02 2.102992550645370e+02 8.12861e-12 1.54131e-10 3 -6.855077592836984e+01 -6.855077592836298e+01 6.86384e-12 9.78417e-11 ----------------------------------------------------------------------------------------------------- 3 Ga 1 3.835203811568630e+01 3.835203811569111e+01 4.81037e-12 1.18590e-11 2 -1.639856269667291e+01 -1.639856269666794e+01 4.96669e-12 2.27374e-12 3 -1.167137157676727e+01 -1.167137157676736e+01 8.70415e-14 1.47722e-11 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -3.021690861853174e+01 -3.021690861853628e+01 4.53682e-12 1.15179e-11 2 7.674620824766279e+01 7.674620824766231e+01 4.83169e-13 3.71330e-11 3 -2.439931919531869e+00 -2.439931919534662e+00 2.79243e-12 4.45619e-10 * ----------------------------------------------------------------------------------------------------- 5 Ga 1 -2.392880040444278e+01 -2.392880040444233e+01 4.51195e-13 1.60298e-11 2 -2.970506184513999e+01 -2.970506184513691e+01 3.08020e-12 2.28688e-11 3 -9.028638909073308e+00 -9.028638909073212e+00 9.59233e-14 7.10010e-12 ----------------------------------------------------------------------------------------------------- 6 Ga 1 2.500726739684075e+01 2.500726739683935e+01 1.40332e-12 3.09228e-11 2 8.200759532424956e+01 8.200759532424620e+01 3.36797e-12 5.22270e-09 * 3 -9.660017730696794e+01 -9.660017730696345e+01 4.49063e-12 3.11360e-11 ----------------------------------------------------------------------------------------------------- 7 Ga 1 2.183507721320857e+01 2.183507721320959e+01 1.01963e-12 5.97922e-12 2 -8.545334336762306e+01 -8.545334336761702e+01 6.03961e-12 1.39266e-11 3 7.322957945356622e+01 7.322957945356127e+01 4.94538e-12 1.52198e-11 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -6.545962430628549e+01 -6.545962430627928e+01 6.21014e-12 1.28324e-11 2 -8.455277558680787e+01 -8.455277558680154e+01 6.32383e-12 5.94866e-11 3 7.618899323084827e+01 7.618899323083568e+01 1.25908e-11 5.39160e-11 ----------------------------------------------------------------------------------------------------- 9 Ga 1 -3.960993262540764e+01 -3.960993262540389e+01 3.74456e-12 1.03313e-11 2 -2.098850966207388e+01 -2.098850966207189e+01 1.98241e-12 3.39853e-11 3 -3.396187756835908e+01 -3.396187756835819e+01 8.88178e-13 2.92175e-11 ----------------------------------------------------------------------------------------------------- 10 Ga 1 1.918113673654476e+01 1.918113673654363e+01 1.12976e-12 5.21183e-12 2 2.267360155514457e+01 2.267360155513891e+01 5.65947e-12 2.08651e-11 3 -6.448010858342327e+00 -6.448010858341892e+00 4.35207e-13 1.03810e-11 ----------------------------------------------------------------------------------------------------- 11 Ga 1 6.785821549984534e+01 6.785821549985525e+01 9.90497e-12 2.78675e-11 2 -2.885956851873511e+01 -2.885956851873387e+01 1.23279e-12 1.48290e-11 3 2.009408248287646e+01 2.009408248287541e+01 1.04805e-12 2.83862e-12 ----------------------------------------------------------------------------------------------------- 12 Ga 1 -2.942615345190704e+01 -2.942615345189721e+01 9.83036e-12 5.26654e-11 2 3.293785008123505e+01 3.293785008123622e+01 1.17240e-12 4.63842e-11 3 -5.902034124147849e-01 -5.902034124125176e-01 2.26730e-12 2.75121e-11 ----------------------------------------------------------------------------------------------------- 13 Ga 1 -4.012431468858720e+01 -4.012431468857532e+01 1.18803e-11 7.45430e-11 2 8.566159218462722e+01 8.566159218462063e+01 6.59384e-12 6.54126e-11 3 -1.156183264547986e+02 -1.156183264547910e+02 7.63123e-12 4.83595e-11 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -6.875953506446812e-01 -6.875953506361976e-01 8.48366e-12 6.72770e-10 * 2 -3.022624173379418e-01 -3.022624173364973e-01 1.44457e-12 2.71625e-11 3 6.157053067529791e-01 6.157053067473121e-01 5.66702e-12 9.59455e-12 ----------------------------------------------------------------------------------------------------- 15 Ga 1 6.048220033953733e+01 6.048220033953342e+01 3.90799e-12 3.07807e-11 2 3.942852289819054e+01 3.942852289821111e+01 2.05702e-11 9.18661e-11 3 3.373094799268902e+01 3.373094799268692e+01 2.09610e-12 1.57030e-11 ----------------------------------------------------------------------------------------------------- 16 Ga 1 2.321121418382354e+01 2.321121418382933e+01 5.78382e-12 8.83347e-11 2 -4.215520436427965e+00 -4.215520436433291e+00 5.32552e-12 3.19806e-11 3 -2.012267579309324e+01 -2.012267579309365e+01 4.08562e-13 6.78568e-12 ----------------------------------------------------------------------------------------------------- 17 Ga 1 -7.238926443496112e+01 -7.238926443495843e+01 2.68585e-12 4.65121e-11 2 -7.486182945722693e+01 -7.486182945721927e+01 7.65965e-12 2.59632e-11 3 4.645700172501700e+01 4.645700172500825e+01 8.75389e-12 7.31362e-11 ----------------------------------------------------------------------------------------------------- 18 Ga 1 5.472559292087301e+01 5.472559292087725e+01 4.23483e-12 4.61355e-11 2 2.530486769571921e+01 2.530486769571764e+01 1.57385e-12 3.07629e-11 3 -2.339415077981748e+01 -2.339415077981745e+01 3.55271e-14 2.03997e-11 ----------------------------------------------------------------------------------------------------- 19 Ga 1 1.395489649774109e+01 1.395489649775035e+01 9.25482e-12 8.01208e-11 2 -1.598466036674314e+01 -1.598466036674661e+01 3.47633e-12 2.32419e-11 3 2.209580827253312e+01 2.209580827252667e+01 6.45173e-12 2.46420e-10 * ----------------------------------------------------------------------------------------------------- 20 Ga 1 -2.391707837782306e+01 -2.391707837782436e+01 1.30029e-12 3.71649e-11 2 4.698578222510224e+00 4.698578222507432e+00 2.79154e-12 2.45786e-11 3 2.340289159555863e+01 2.340289159555008e+01 8.55493e-12 2.76792e-11 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -5.000066865467607e+01 -5.000066865466633e+01 9.73444e-12 2.73346e-11 2 -5.720075105872957e+01 -5.720075105872650e+01 3.06954e-12 2.46132e-11 3 8.450220760077029e+00 8.450220760074107e+00 2.92211e-12 3.26281e-11 ----------------------------------------------------------------------------------------------------- 22 Ga 1 6.825557347601314e+01 6.825557347599795e+01 1.51914e-11 1.07704e-10 2 4.596419474433109e+01 4.596419474432776e+01 3.33245e-12 1.34506e-11 3 2.423347290088903e+01 2.423347290088957e+01 5.40012e-13 3.99183e-11 ----------------------------------------------------------------------------------------------------- 23 Ga 1 9.608400946372726e+00 9.608400946364661e+00 8.06466e-12 1.91545e-11 2 -8.507902757040155e+00 -8.507902757043471e+00 3.31646e-12 3.42748e-11 3 2.351682638886345e+00 2.351682638883994e+00 2.35101e-12 5.95817e-11 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -2.658860911099298e+01 -2.658860911099541e+01 2.42650e-12 1.66729e-11 2 -2.062594124369434e+01 -2.062594124369911e+01 4.77485e-12 1.27507e-11 3 8.445914702311240e+00 8.445914702313759e+00 2.51887e-12 3.74794e-11 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -2.408821670445380e+01 -2.408821670445267e+01 1.12976e-12 1.74900e-11 2 -1.327076607202057e+01 -1.327076607201565e+01 4.92406e-12 3.20668e-11 3 -4.874604888911961e-01 -4.874604889022180e-01 1.10219e-11 2.40035e-11 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -1.961754872411795e+01 -1.961754872412446e+01 6.50857e-12 6.49436e-11 2 -2.799722159297594e+00 -2.799722159297574e+00 1.99840e-14 4.10796e-11 3 2.071836025512907e+01 2.071836025513841e+01 9.34008e-12 5.42038e-11 ----------------------------------------------------------------------------------------------------- 27 Ga 1 3.054915862729828e+01 3.054915862729400e+01 4.27391e-12 3.52998e-11 2 -1.660814760198016e+01 -1.660814760197803e+01 2.13163e-12 2.08935e-11 3 3.651755370371026e+01 3.651755370371412e+01 3.86535e-12 4.84803e-11 ----------------------------------------------------------------------------------------------------- 28 Ga 1 -3.306373586462025e+01 -3.306373586461345e+01 6.79989e-12 5.82716e-11 2 4.200194508755956e+01 4.200194508756139e+01 1.82609e-12 1.06041e-10 3 1.365723906550743e+01 1.365723906550822e+01 7.90479e-13 3.35039e-11 ----------------------------------------------------------------------------------------------------- 29 Ga 1 1.769913325921841e+01 1.769913325922602e+01 7.60991e-12 5.62004e-11 2 2.287415725374290e+01 2.287415725374265e+01 2.52243e-13 3.72538e-11 3 -2.134962819288469e+01 -2.134962819289060e+01 5.90461e-12 3.19638e-11 ----------------------------------------------------------------------------------------------------- 30 Ga 1 8.816124477971737e+00 8.816124477970209e+00 1.52767e-12 2.42828e-12 2 1.560116009576583e+01 1.560116009576750e+01 1.67333e-12 7.04166e-11 3 -2.952328199788852e+01 -2.952328199789628e+01 7.75913e-12 2.08651e-11 ----------------------------------------------------------------------------------------------------- 31 Ga 1 4.974915487030163e+01 4.974915487030201e+01 3.76588e-13 2.43645e-11 2 -3.839087824644754e+01 -3.839087824644342e+01 4.12115e-12 3.42411e-11 3 2.161768841857064e+01 2.161768841857311e+01 2.46558e-12 3.73213e-11 ----------------------------------------------------------------------------------------------------- 32 Ga 1 -4.497737471844208e+01 -4.497737471844404e+01 1.96110e-12 1.53335e-11 2 3.948831216087382e+01 3.948831216088094e+01 7.12674e-12 7.70228e-12 3 1.644852075750000e+00 1.644852075750754e+00 7.54286e-13 1.94358e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 2.26108e-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 = 5.39102172852 | (Configuration in file "config-Gd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Gd 1 -7.452124541922724e+00 -7.452124541920560e+00 2.16449e-12 4.41336e-12 2 -1.300550843841164e+01 -1.300550843841845e+01 6.80345e-12 3.54508e-11 3 -8.437159615288138e+00 -8.437159615286481e+00 1.65734e-12 6.55991e-11 ----------------------------------------------------------------------------------------------------- 2 Gd 1 1.694400970907306e+01 1.694400970907323e+01 1.70530e-13 1.70921e-11 2 -1.892652720234038e+00 -1.892652720238970e+00 4.93272e-12 1.57084e-10 3 1.143754356358894e+00 1.143754356357520e+00 1.37357e-12 9.60299e-12 ----------------------------------------------------------------------------------------------------- 3 Gd 1 -1.466062386324120e+01 -1.466062386324219e+01 9.87654e-13 6.22613e-12 2 -1.561059919605717e+01 -1.561059919605926e+01 2.08722e-12 4.00675e-11 3 -2.999456743073417e+00 -2.999456743072091e+00 1.32561e-12 8.27569e-11 ----------------------------------------------------------------------------------------------------- 4 Gd 1 -1.163407325721630e+00 -1.163407325717324e+00 4.30633e-12 3.71836e-12 2 -8.953056632881896e+00 -8.953056632883291e+00 1.39444e-12 1.50795e-11 3 -1.301775838329492e+01 -1.301775838329431e+01 6.09290e-13 1.58806e-12 ----------------------------------------------------------------------------------------------------- 5 Gd 1 -9.182866859658808e-01 -9.182866859687124e-01 2.83162e-12 2.54270e-11 2 2.563539006011221e+00 2.563539006012784e+00 1.56275e-12 2.34706e-11 3 -8.205692819024224e-01 -8.205692819032422e-01 8.19789e-13 1.42937e-11 ----------------------------------------------------------------------------------------------------- 6 Gd 1 -2.750796268802297e+00 -2.750796268804330e+00 2.03348e-12 1.36824e-11 2 8.045666465835781e-01 8.045666465848786e-01 1.30052e-12 1.15343e-11 3 -2.388658409044791e-01 -2.388658409103617e-01 5.88254e-12 1.42803e-11 ----------------------------------------------------------------------------------------------------- 7 Gd 1 5.507652004287485e-01 5.507652004279880e-01 7.60503e-13 3.68005e-11 2 -2.193754997565541e-01 -2.193754997577052e-01 1.15105e-12 9.18488e-12 3 4.135747171835450e+00 4.135747171840857e+00 5.40723e-12 2.62741e-11 ----------------------------------------------------------------------------------------------------- 8 Gd 1 1.538380860424200e+01 1.538380860422615e+01 1.58451e-11 5.68914e-11 2 1.635808059634391e+01 1.635808059634264e+01 1.27187e-12 2.14762e-11 3 9.514244196379001e-04 9.514244116431390e-04 7.99476e-12 5.01304e-11 ----------------------------------------------------------------------------------------------------- 9 Gd 1 -8.240651954135155e+00 -8.240651954129925e+00 5.22959e-12 8.10552e-12 2 8.687192128906121e+00 8.687192128910841e+00 4.71978e-12 3.71436e-11 3 3.161916378678415e+00 3.161916378689526e+00 1.11111e-11 5.56839e-11 ----------------------------------------------------------------------------------------------------- 10 Gd 1 -1.547291709624991e+00 -1.547291709621395e+00 3.59690e-12 1.06799e-11 2 1.903327362621128e+00 1.903327362629664e+00 8.53628e-12 3.36904e-11 3 8.502534448525593e-01 8.502534448547998e-01 2.24054e-12 9.58789e-12 ----------------------------------------------------------------------------------------------------- 11 Gd 1 -1.109013814899856e+01 -1.109013814900105e+01 2.49045e-12 3.97993e-11 2 -2.522426776598905e+01 -2.522426776598694e+01 2.11031e-12 1.06262e-11 3 -5.752419165248581e+00 -5.752419165252284e+00 3.70370e-12 5.01927e-11 ----------------------------------------------------------------------------------------------------- 12 Gd 1 -3.191065734349087e+00 -3.191065734340473e+00 8.61400e-12 3.34759e-11 2 5.676070830088368e+00 5.676070830095499e+00 7.13118e-12 1.18821e-11 3 -6.459526207165471e+00 -6.459526207160378e+00 5.09282e-12 3.58398e-11 ----------------------------------------------------------------------------------------------------- 13 Gd 1 -7.082686030705211e+00 -7.082686030694529e+00 1.06821e-11 6.37339e-11 2 -3.187463743454661e+01 -3.187463743455874e+01 1.21254e-11 3.34985e-11 3 -3.636344761123721e+01 -3.636344761122648e+01 1.07292e-11 1.80904e-11 ----------------------------------------------------------------------------------------------------- 14 Gd 1 1.154235642687447e+01 1.154235642687274e+01 1.72484e-12 2.18385e-11 2 1.235347830056257e+01 1.235347830053845e+01 2.41176e-11 4.27516e-11 3 -1.654224928584498e+01 -1.654224928584619e+01 1.20082e-12 6.38209e-11 ----------------------------------------------------------------------------------------------------- 15 Gd 1 2.630031981423058e+01 2.630031981423060e+01 2.13163e-14 3.14913e-11 2 -3.122452273628537e+01 -3.122452273628151e+01 3.86180e-12 1.73408e-11 3 1.447914215719748e+01 1.447914215719750e+01 2.48690e-14 6.59917e-12 ----------------------------------------------------------------------------------------------------- 16 Gd 1 -1.460231694451010e+01 -1.460231694450430e+01 5.79803e-12 7.28591e-11 2 5.068878733512432e+01 5.068878733511428e+01 1.00400e-11 2.73133e-11 3 2.773025898456880e+01 2.773025898455991e+01 8.88889e-12 1.24373e-10 ----------------------------------------------------------------------------------------------------- 17 Gd 1 -1.664094788184404e+01 -1.664094788184297e+01 1.06937e-12 3.34914e-11 2 -4.449197941206328e+00 -4.449197941208260e+00 1.93179e-12 2.46363e-11 3 -1.658572876178086e+01 -1.658572876177027e+01 1.05906e-11 1.75042e-11 ----------------------------------------------------------------------------------------------------- 18 Gd 1 2.229807693173935e+01 2.229807693174024e+01 8.98837e-13 2.12133e-11 2 1.849590815962704e+01 1.849590815963040e+01 3.36442e-12 2.96296e-11 3 -2.433476422478186e+01 -2.433476422478561e+01 3.74811e-12 3.40421e-11 ----------------------------------------------------------------------------------------------------- 19 Gd 1 2.077988628735151e+01 2.077988628735686e+01 5.35394e-12 3.28946e-11 2 -1.745179519370049e+01 -1.745179519369858e+01 1.91136e-12 3.48130e-11 3 2.669670155635256e+01 2.669670155635922e+01 6.66489e-12 2.73346e-11 ----------------------------------------------------------------------------------------------------- 20 Gd 1 -1.709590674745233e+01 -1.709590674744399e+01 8.33822e-12 9.64850e-10 * 2 9.739394719463490e+00 9.739394719457096e+00 6.39488e-12 6.74980e-11 3 1.574613926505483e+01 1.574613926505580e+01 9.68114e-13 4.57749e-11 ----------------------------------------------------------------------------------------------------- 21 Gd 1 8.999900533218261e+00 8.999900533215230e+00 3.03046e-12 2.87237e-12 2 -4.505882933711360e+00 -4.505882933717115e+00 5.75540e-12 2.76730e-11 3 3.727369250447315e+00 3.727369250446845e+00 4.70290e-13 2.89697e-11 ----------------------------------------------------------------------------------------------------- 22 Gd 1 5.458732372008702e+00 5.458732372002610e+00 6.09113e-12 8.37872e-11 2 9.062585257064928e+00 9.062585257066473e+00 1.54543e-12 6.63078e-11 3 -2.331984176127849e+01 -2.331984176127656e+01 1.92202e-12 7.68559e-11 ----------------------------------------------------------------------------------------------------- 23 Gd 1 2.842288812522656e+00 2.842288812520532e+00 2.12452e-12 1.81291e-11 2 -1.359480204904167e+01 -1.359480204904313e+01 1.46017e-12 3.54330e-11 3 1.062904641022456e+01 1.062904641022058e+01 3.97904e-12 5.05818e-11 ----------------------------------------------------------------------------------------------------- 24 Gd 1 -1.828725287694579e+01 -1.828725287694170e+01 4.09273e-12 6.69154e-11 2 -2.716562339384286e+00 -2.716562339387655e+00 3.36930e-12 2.99809e-11 3 7.571696853634052e+00 7.571696853647590e+00 1.35385e-11 2.21547e-11 ----------------------------------------------------------------------------------------------------- 25 Gd 1 -2.317937756070455e+00 -2.317937756068948e+00 1.50724e-12 4.02154e-11 2 1.916151307291950e+01 1.916151307291802e+01 1.48503e-12 5.24771e-11 3 2.290456070481080e+01 2.290456070480682e+01 3.98259e-12 1.33262e-11 ----------------------------------------------------------------------------------------------------- 26 Gd 1 -2.211997065687485e+00 -2.211997065686521e+00 9.64562e-13 4.60907e-11 2 1.555551968791773e+01 1.555551968791958e+01 1.85807e-12 8.32934e-11 3 1.149653495305385e+01 1.149653495305952e+01 5.67191e-12 7.66551e-11 ----------------------------------------------------------------------------------------------------- 27 Gd 1 -1.579182628413914e+01 -1.579182628413213e+01 7.01128e-12 6.10232e-11 2 -3.258809676567184e+01 -3.258809676566059e+01 1.12479e-11 3.78506e-11 3 4.314841665020654e+00 4.314841665023250e+00 2.59615e-12 4.95977e-11 ----------------------------------------------------------------------------------------------------- 28 Gd 1 -1.061172481458370e+01 -1.061172481458428e+01 5.80869e-13 7.17773e-11 2 8.464892568177353e+00 8.464892568174090e+00 3.26317e-12 2.42881e-11 3 -6.038827625473014e-01 -6.038827625449575e-01 2.34390e-12 2.30875e-11 ----------------------------------------------------------------------------------------------------- 29 Gd 1 -8.609347100082676e+00 -8.609347100085751e+00 3.07487e-12 1.34879e-11 2 -2.600403696354594e+01 -2.600403696355131e+01 5.36460e-12 4.17124e-11 3 -2.340207745961945e+01 -2.340207745961742e+01 2.02860e-12 7.06351e-11 ----------------------------------------------------------------------------------------------------- 30 Gd 1 6.732920465893631e+00 6.732920465893891e+00 2.60236e-13 1.12474e-10 2 7.255876944337995e+00 7.255876944333321e+00 4.67448e-12 3.25375e-11 3 -1.126208163133930e+00 -1.126208163135811e+00 1.88161e-12 3.66356e-11 ----------------------------------------------------------------------------------------------------- 31 Gd 1 9.986818206261022e+00 9.986818206265216e+00 4.19398e-12 7.04077e-11 2 5.567711227232603e+00 5.567711227233474e+00 8.71303e-13 6.49827e-11 3 5.961783826151843e+00 5.961783826152855e+00 1.01252e-12 1.87859e-11 ----------------------------------------------------------------------------------------------------- 32 Gd 1 1.644644637093849e+01 1.644644637093687e+01 1.62359e-12 2.40696e-11 2 3.697655076744241e+01 3.697655076743964e+01 2.77112e-12 8.57057e-11 3 1.945325686443983e+01 1.945325686444354e+01 3.70903e-12 2.20162e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 3: |F_model - F_numer| error = ----------------------- = 8.40294e-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 = 3.30063343048 | (Configuration in file "config-Ge.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ge 1 5.510614009173219e+00 5.510614009175728e+00 2.50910e-12 1.60760e-11 2 3.533686547219176e+00 3.533686547217201e+00 1.97442e-12 3.57718e-11 3 3.009815900431601e+00 3.009815900429362e+00 2.23821e-12 1.58065e-11 ----------------------------------------------------------------------------------------------------- 2 Ge 1 -9.562573391808385e+01 -9.562573391807561e+01 8.24230e-12 2.00515e-11 2 -3.855940420195103e+01 -3.855940420193973e+01 1.13047e-11 6.30202e-10 * 3 -5.811339895498556e+01 -5.811339895499307e+01 7.50333e-12 8.40572e-12 ----------------------------------------------------------------------------------------------------- 3 Ge 1 -3.960180826910234e+01 -3.960180826910059e+01 1.74794e-12 2.13589e-11 2 3.642814422813438e+00 3.642814422807770e+00 5.66791e-12 9.00213e-12 3 4.242311475056896e+01 4.242311475056929e+01 3.33955e-13 8.14282e-12 ----------------------------------------------------------------------------------------------------- 4 Ge 1 1.690338596867293e+00 1.690338596867996e+00 7.03437e-13 1.04587e-11 2 -3.071517243024917e+01 -3.071517243025001e+01 8.49099e-13 1.14753e-11 3 -6.161806542774757e+01 -6.161806542774715e+01 4.19220e-13 3.80425e-11 ----------------------------------------------------------------------------------------------------- 5 Ge 1 -2.150827465806211e+00 -2.150827465803600e+00 2.61169e-12 2.26694e-11 2 -3.862512764737983e+01 -3.862512764738145e+01 1.62714e-12 9.74154e-12 3 -4.199521265446909e+01 -4.199521265446578e+01 3.31113e-12 8.53362e-12 ----------------------------------------------------------------------------------------------------- 6 Ge 1 6.190125480714588e+01 6.190125480715204e+01 6.15330e-12 9.52056e-11 2 3.183567581826051e+01 3.183567581825922e+01 1.28964e-12 7.82663e-12 3 -1.584180105563474e+01 -1.584180105563461e+01 1.31450e-13 2.38565e-11 ----------------------------------------------------------------------------------------------------- 7 Ge 1 8.058253196459975e+01 8.058253196461240e+01 1.26477e-11 1.00158e-10 2 -5.490757594890091e+01 -5.490757594891695e+01 1.60441e-11 1.50422e-11 3 -1.213620343372778e+02 -1.213620343372785e+02 7.67386e-13 3.20455e-11 ----------------------------------------------------------------------------------------------------- 8 Ge 1 6.187635583345898e+01 6.187635583346906e+01 1.00755e-11 2.73488e-11 2 -4.785884669960952e+01 -4.785884669960978e+01 2.62901e-13 1.11413e-11 3 1.480349962373812e+02 1.480349962373789e+02 2.30216e-12 5.16422e-11 ----------------------------------------------------------------------------------------------------- 9 Ge 1 -9.367483168411242e+00 -9.367483168409285e+00 1.95755e-12 1.08866e-10 2 1.418823451869235e+00 1.418823451874697e+00 5.46230e-12 4.14853e-11 3 8.830522057301829e-01 8.830522057317501e-01 1.56719e-12 1.38511e-11 ----------------------------------------------------------------------------------------------------- 10 Ge 1 2.982152390069601e+01 2.982152390069347e+01 2.53664e-12 2.50857e-11 2 1.356504093081780e+01 1.356504093082054e+01 2.73914e-12 1.23634e-11 3 -3.331531814130458e+01 -3.331531814129994e+01 4.63984e-12 8.43130e-11 ----------------------------------------------------------------------------------------------------- 11 Ge 1 -1.476796519310550e+01 -1.476796519310590e+01 3.96128e-13 6.65814e-11 2 -1.281373764039682e+01 -1.281373764040610e+01 9.28146e-12 4.21132e-10 * 3 -1.362276610012027e+01 -1.362276610011791e+01 2.35545e-12 8.87841e-11 ----------------------------------------------------------------------------------------------------- 12 Ge 1 -2.382502538876889e+01 -2.382502538878786e+01 1.89715e-11 1.76005e-10 2 8.359525374554607e-01 8.359525374568578e-01 1.39710e-12 4.42024e-12 3 3.022516846125291e+01 3.022516846125464e+01 1.73017e-12 3.74989e-11 ----------------------------------------------------------------------------------------------------- 13 Ge 1 1.939236476737284e+01 1.939236476737657e+01 3.72680e-12 1.84563e-11 2 6.449020348656103e+01 6.449020348655949e+01 1.53477e-12 6.82547e-11 3 -5.348914638261370e+01 -5.348914638261445e+01 7.53175e-13 4.02665e-11 ----------------------------------------------------------------------------------------------------- 14 Ge 1 2.484143797243513e+01 2.484143797244102e+01 5.89040e-12 5.50777e-11 2 2.573876868603216e+01 2.573876868601794e+01 1.42144e-11 1.37419e-11 3 -5.839134839982642e+01 -5.839134839982472e+01 1.69820e-12 1.44098e-11 ----------------------------------------------------------------------------------------------------- 15 Ge 1 1.452299714990183e+01 1.452299714989764e+01 4.19043e-12 3.16422e-11 2 -2.982822454575560e+01 -2.982822454574797e+01 7.62768e-12 4.89848e-11 3 1.853151237290538e+01 1.853151237290023e+01 5.14433e-12 4.93827e-12 ----------------------------------------------------------------------------------------------------- 16 Ge 1 -1.351215958840934e+02 -1.351215958841017e+02 8.27072e-12 2.24873e-10 2 3.005227107910182e+01 3.005227107910402e+01 2.19558e-12 1.00460e-10 3 -5.125691661402611e+01 -5.125691661403386e+01 7.74492e-12 6.50367e-10 * ----------------------------------------------------------------------------------------------------- 17 Ge 1 2.322935049893382e+00 2.322935049892652e+00 7.29639e-13 1.00623e-10 2 -6.650927855557096e+00 -6.650927855570594e+00 1.34985e-11 1.05983e-10 3 1.044862496183212e+01 1.044862496183594e+01 3.82272e-12 1.44453e-11 ----------------------------------------------------------------------------------------------------- 18 Ge 1 9.610447869911053e+01 9.610447869914255e+01 3.20171e-11 9.58522e-11 2 -3.718316738139725e+01 -3.718316738139536e+01 1.89004e-12 3.12426e-11 3 -4.553100691738278e+01 -4.553100691737864e+01 4.14246e-12 3.93570e-11 ----------------------------------------------------------------------------------------------------- 19 Ge 1 -1.239276729993879e+01 -1.239276729992192e+01 1.68683e-11 7.89626e-11 2 -5.776971408886921e+01 -5.776971408887824e+01 9.02389e-12 4.14957e-11 3 2.951487808118475e+01 2.951487808117871e+01 6.03606e-12 5.29496e-10 * ----------------------------------------------------------------------------------------------------- 20 Ge 1 -3.614325428327670e+00 -3.614325428314030e+00 1.36398e-11 2.30069e-11 2 -1.504841300710063e+01 -1.504841300710583e+01 5.19762e-12 4.35669e-11 3 2.872366520553246e+01 2.872366520554188e+01 9.41824e-12 7.95914e-11 ----------------------------------------------------------------------------------------------------- 21 Ge 1 -1.462001171771472e+02 -1.462001171771556e+02 8.44125e-12 1.96110e-11 2 -3.112992980831265e+01 -3.112992980830514e+01 7.51044e-12 7.30829e-11 3 5.953262329444444e+01 5.953262329447303e+01 2.85922e-11 4.62990e-11 ----------------------------------------------------------------------------------------------------- 22 Ge 1 3.343936900652191e+01 3.343936900653097e+01 9.05231e-12 5.92806e-11 2 1.124276370088842e+02 1.124276370088707e+02 1.35145e-11 3.77440e-11 3 1.199283821119296e+01 1.199283821116562e+01 2.73399e-11 2.48210e-11 ----------------------------------------------------------------------------------------------------- 23 Ge 1 2.376147393105522e+01 2.376147393106129e+01 6.07159e-12 7.38869e-10 * 2 -2.349863562829914e+01 -2.349863562830229e+01 3.14770e-12 2.97256e-11 3 3.143942159370466e+01 3.143942159370758e+01 2.92033e-12 8.83272e-10 * ----------------------------------------------------------------------------------------------------- 24 Ge 1 -2.009512448019673e+01 -2.009512448022230e+01 2.55724e-11 1.90532e-11 2 -4.689789794370551e+00 -4.689789794369982e+00 5.69322e-13 1.73390e-11 3 6.284992420788114e+00 6.284992420781163e+00 6.95088e-12 1.89804e-11 ----------------------------------------------------------------------------------------------------- 25 Ge 1 -9.265290820534130e+01 -9.265290820537169e+01 3.03828e-11 1.77124e-10 2 1.294491564891465e+02 1.294491564891445e+02 2.04636e-12 1.71639e-10 3 1.509738019806668e+01 1.509738019806968e+01 3.00382e-12 4.52491e-11 ----------------------------------------------------------------------------------------------------- 26 Ge 1 7.177155812168276e+01 7.177155812166811e+01 1.46514e-11 3.75451e-11 2 2.824052959590783e+01 2.824052959590720e+01 6.28830e-13 2.73133e-11 3 -6.638305344646953e+01 -6.638305344646679e+01 2.74269e-12 5.83356e-11 ----------------------------------------------------------------------------------------------------- 27 Ge 1 -6.197718927077329e+00 -6.197718927076401e+00 9.27258e-13 1.94398e-10 2 -2.171433747323209e+01 -2.171433747322340e+01 8.68283e-12 1.01064e-10 3 2.539127163954970e+01 2.539127163955284e+01 3.13705e-12 4.56026e-11 ----------------------------------------------------------------------------------------------------- 28 Ge 1 -6.774176148071381e+01 -6.774176148069684e+01 1.69678e-11 4.46505e-11 2 -6.071480780300765e+00 -6.071480780305025e+00 4.26059e-12 1.89802e-10 3 5.210837491432518e+01 5.210837491433512e+01 9.94049e-12 5.26370e-11 ----------------------------------------------------------------------------------------------------- 29 Ge 1 -4.397863115395705e+00 -4.397863115410454e+00 1.47491e-11 2.31877e-11 2 -2.703575809801768e+01 -2.703575809803165e+01 1.39657e-11 6.07763e-11 3 1.491204725328517e+01 1.491204725327878e+01 6.38956e-12 7.81817e-10 * ----------------------------------------------------------------------------------------------------- 30 Ge 1 9.441715120108670e+01 9.441715120107911e+01 7.58860e-12 2.90754e-11 2 -2.538366613535539e-01 -2.538366613533134e-01 2.40474e-13 5.34569e-11 3 7.800296853583100e+01 7.800296853582645e+01 4.54747e-12 1.54941e-10 ----------------------------------------------------------------------------------------------------- 31 Ge 1 4.362841195777587e+01 4.362841195777034e+01 5.52802e-12 3.93143e-11 2 3.394984075381056e+01 3.394984075380657e+01 3.98614e-12 5.61471e-11 3 2.204105756152146e+01 2.204105756151503e+01 6.42686e-12 3.13172e-11 ----------------------------------------------------------------------------------------------------- 32 Ge 1 8.168228432732599e+00 8.168228432738605e+00 6.00586e-12 9.81277e-11 2 5.173678883173782e+00 5.173678883177121e+00 3.33866e-12 5.03375e-11 3 -7.677735367670739e+00 -7.677735367667493e+00 3.24629e-12 7.92575e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 3.84988e-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 = H | a0 = 0.852662086487 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.893824909841165e+02 -1.893824909820926e+02 2.02391e-09 1.38891e-08 2 -4.634584864110462e+02 -4.634584864087281e+02 2.31813e-09 8.23809e-09 3 -9.419379848901203e+02 -9.419379848828072e+02 7.31313e-09 1.82923e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 5.466659978789957e+05 5.466659978789634e+05 3.23635e-08 2.50177e-07 2 2.958841476735004e+05 2.958841476734930e+05 7.33417e-09 2.38942e-07 3 9.718456647961738e+04 9.718456647962607e+04 8.68749e-09 4.81086e-08 ----------------------------------------------------------------------------------------------------- 3 H 1 -2.944784805959578e+05 -2.944784805959578e+05 5.82077e-11 2.25729e-07 2 -8.185804105868752e+05 -8.185804105868168e+05 5.83241e-08 2.96743e-07 3 -3.095791291121913e+05 -3.095791291121877e+05 3.66708e-09 1.37551e-06 * ----------------------------------------------------------------------------------------------------- 4 H 1 -8.485964978834130e+03 -8.485964978832091e+03 2.03909e-09 9.61936e-08 2 -2.409253564977340e+03 -2.409253564976058e+03 1.28239e-09 6.92653e-08 3 -3.827054649602246e+03 -3.827054649617803e+03 1.55574e-08 2.61257e-08 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.618730467904249e+05 -1.618730467904224e+05 2.50293e-09 1.72411e-07 2 -2.935068810259128e+05 -2.935068810259197e+05 6.92671e-09 4.05707e-07 3 -8.355933393441785e+04 -8.355933393441116e+04 6.69388e-09 1.18976e-07 ----------------------------------------------------------------------------------------------------- 6 H 1 7.476871491824968e+03 7.476871491814671e+03 1.02973e-08 9.25374e-08 2 -1.216713922053967e+04 -1.216713922056006e+04 2.03945e-08 1.40610e-07 3 -7.400419811777573e+03 -7.400419811801797e+03 2.42235e-08 6.56273e-08 ----------------------------------------------------------------------------------------------------- 7 H 1 -3.459055525803097e+01 -3.459055526436293e+01 6.33196e-09 1.79833e-08 2 1.526992786753310e+01 1.526992786444645e+01 3.08665e-09 2.68192e-08 3 -8.592045393453482e+01 -8.592045394331032e+01 8.77550e-09 2.01715e-07 ----------------------------------------------------------------------------------------------------- 8 H 1 1.618313107763537e+05 1.618313107763522e+05 1.51340e-09 4.99131e-08 2 2.935811162565231e+05 2.935811162565505e+05 2.73576e-08 3.07919e-08 3 8.359725760788372e+04 8.359725760791528e+04 3.15631e-08 2.51312e-07 ----------------------------------------------------------------------------------------------------- 9 H 1 2.802868350231151e+05 2.802868350231244e+05 9.25502e-09 4.81959e-08 2 -4.342034582227908e+05 -4.342034582228003e+05 9.48785e-09 3.15660e-07 3 -5.709480697858831e+05 -5.709480697858894e+05 6.28643e-09 5.58794e-08 ----------------------------------------------------------------------------------------------------- 10 H 1 1.589032447449217e+05 1.589032447449245e+05 2.88128e-09 8.83883e-08 2 2.177504708088333e+05 2.177504708088165e+05 1.67638e-08 3.30037e-08 3 6.141600428979166e+04 6.141600428977940e+04 1.22600e-08 5.02834e-07 ----------------------------------------------------------------------------------------------------- 11 H 1 5.240343288819961e+05 5.240343288819663e+05 2.98023e-08 8.06758e-07 2 -3.718650812020120e+05 -3.718650812020568e+05 4.48199e-08 1.47149e-07 3 2.594383563550929e+05 2.594383563550999e+05 6.98492e-09 4.43455e-07 ----------------------------------------------------------------------------------------------------- 12 H 1 -9.653910535410518e+05 -9.653910535410102e+05 4.15603e-08 8.28062e-07 * 2 5.983192901689559e+05 5.983192901688711e+05 8.48668e-08 4.68339e-07 3 2.463345844717142e+05 2.463345844716806e+05 3.35858e-08 5.86704e-07 ----------------------------------------------------------------------------------------------------- 13 H 1 -7.552732659153432e+03 -7.552732659109502e+03 4.39304e-08 2.59897e-08 2 1.071718277456962e+04 1.071718277459271e+04 2.30884e-08 4.36818e-07 3 -1.735371150588188e+03 -1.735371150599038e+03 1.08500e-08 1.21609e-07 ----------------------------------------------------------------------------------------------------- 14 H 1 8.205359392671147e+02 8.205359392356048e+02 3.15099e-08 5.04353e-08 2 4.285676373493882e+02 4.285676373426236e+02 6.76454e-09 1.30162e-07 3 -4.910527398565237e+02 -4.910527398562739e+02 2.49713e-10 5.98052e-08 ----------------------------------------------------------------------------------------------------- 15 H 1 1.545169387820829e+03 1.545169387811567e+03 9.26184e-09 3.80153e-08 2 -2.101583075183380e+03 -2.101583075188106e+03 4.72619e-09 7.52457e-08 3 5.913776473928239e+03 5.913776473959726e+03 3.14867e-08 2.72171e-07 ----------------------------------------------------------------------------------------------------- 16 H 1 -3.225255122964723e+04 -3.225255122964370e+04 3.53248e-09 2.33133e-07 2 -7.488695742489927e+03 -7.488695742492366e+03 2.43836e-09 8.68258e-08 3 -2.873917455821320e+04 -2.873917455822122e+04 8.01811e-09 2.49020e-07 ----------------------------------------------------------------------------------------------------- 17 H 1 -2.018988426778069e+03 -2.018988426774856e+03 3.21234e-09 1.63881e-07 2 -1.777390682586692e+02 -1.777390682609858e+02 2.31657e-09 1.88489e-07 3 -1.847693003400063e+02 -1.847693003234485e+02 1.65578e-08 6.16894e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 -2.331087301425812e+05 -2.331087301427021e+05 1.20897e-07 4.93106e-07 2 5.042983322636574e+05 5.042983322636677e+05 1.03028e-08 2.71306e-07 3 2.004692586614984e+05 2.004692586615504e+05 5.20376e-08 1.48351e-06 * ----------------------------------------------------------------------------------------------------- 19 H 1 -8.246063239037493e+01 -8.246063238522981e+01 5.14511e-09 5.69189e-08 2 1.796537991530195e+01 1.796537990482236e+01 1.04796e-08 5.49157e-08 3 2.321636440369426e+01 2.321636442384102e+01 2.01468e-08 9.33284e-07 * ----------------------------------------------------------------------------------------------------- 20 H 1 7.292355454491845e+01 7.292355458418984e+01 3.92714e-08 6.32721e-08 2 -2.180958689937706e+02 -2.180958690247501e+02 3.09796e-08 1.46160e-08 3 3.504019260720434e+02 3.504019260849999e+02 1.29565e-08 1.22945e-07 ----------------------------------------------------------------------------------------------------- 21 H 1 1.776033572028625e+03 1.776033572026244e+03 2.38083e-09 2.23533e-07 2 -1.645445693281057e+02 -1.645445693185995e+02 9.50627e-09 9.87590e-08 3 6.261238746057180e+02 6.261238746036212e+02 2.09684e-09 1.23133e-08 ----------------------------------------------------------------------------------------------------- 22 H 1 -2.641674708195581e+01 -2.641674715158240e+01 6.96266e-08 7.92433e-08 2 -1.138695092105079e+00 -1.138695095542336e+00 3.43726e-09 5.10564e-08 3 6.546554122530034e+01 6.546554121521150e+01 1.00888e-08 1.25489e-07 ----------------------------------------------------------------------------------------------------- 23 H 1 4.519454547181978e+03 4.519454547202668e+03 2.06901e-08 6.87178e-08 2 -5.250735870074541e+03 -5.250735870081449e+03 6.90852e-09 1.02040e-07 3 9.113149204703975e+02 9.113149204761036e+02 5.70606e-09 2.78015e-08 ----------------------------------------------------------------------------------------------------- 24 H 1 -4.454382727049106e+03 -4.454382727052608e+03 3.50246e-09 2.77496e-08 2 5.223745223515780e+03 5.223745223528431e+03 1.26511e-08 1.47673e-07 3 -9.423106327298244e+02 -9.423106327338888e+02 4.06442e-09 1.11617e-07 ----------------------------------------------------------------------------------------------------- 25 H 1 -1.079476755579317e+04 -1.079476755580016e+04 6.99583e-09 9.65410e-08 2 1.096069883749747e+04 1.096069883751982e+04 2.23517e-08 5.94671e-07 3 1.798750416822363e+04 1.798750416822855e+04 4.91855e-09 6.51617e-07 ----------------------------------------------------------------------------------------------------- 26 H 1 1.387297907248985e+02 1.387297907336121e+02 8.71364e-09 9.55721e-08 2 2.554091386244303e+02 2.554091386262361e+02 1.80572e-09 1.26942e-08 3 -1.965677058003717e+02 -1.965677057667249e+02 3.36468e-08 6.34097e-08 ----------------------------------------------------------------------------------------------------- 27 H 1 -7.929689883733063e+01 -7.929689883563661e+01 1.69402e-09 8.86287e-08 2 -1.930860587760647e+02 -1.930860587618861e+02 1.41787e-08 7.66966e-08 3 1.086907423543252e+02 1.086907423427668e+02 1.15584e-08 3.84704e-08 ----------------------------------------------------------------------------------------------------- 28 H 1 -3.738910318594490e+02 -3.738910318577990e+02 1.64994e-09 6.62683e-08 2 -4.459818690813346e+01 -4.459818690607721e+01 2.05625e-09 4.20105e-07 3 4.043547622457611e+01 4.043547622401510e+01 5.61002e-10 1.65173e-09 ----------------------------------------------------------------------------------------------------- 29 H 1 7.995924688188870e+02 7.995924688164799e+02 2.40709e-09 8.88188e-08 2 6.842720453207228e+02 6.842720453312113e+02 1.04885e-08 9.05959e-08 3 1.969958743894002e+03 1.969958743876398e+03 1.76040e-08 7.02144e-08 ----------------------------------------------------------------------------------------------------- 30 H 1 3.196835379219225e+04 3.196835379223467e+04 4.24225e-08 5.46675e-07 2 1.093416681734501e+04 1.093416681734818e+04 3.16686e-09 2.51104e-07 3 3.191215426313556e+04 3.191215426309101e+04 4.45507e-08 5.24269e-08 ----------------------------------------------------------------------------------------------------- 31 H 1 1.252536385194318e+02 1.252536385188949e+02 5.36829e-10 1.47394e-07 2 -3.622585903994333e+02 -3.622585903991157e+02 3.17584e-10 3.72250e-08 3 3.492406516119405e+02 3.492406516225324e+02 1.05919e-08 3.53553e-08 ----------------------------------------------------------------------------------------------------- 32 H 1 2.321015153762762e+02 2.321015153783008e+02 2.02462e-09 8.67637e-08 2 1.275230815478139e+02 1.275230815578648e+02 1.00509e-08 9.36167e-08 3 -6.719919152290962e+01 -6.719919152471638e+01 1.80677e-09 2.26044e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 2: |F_model - F_numer| error = ----------------------- = 3.01859e-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 = He | a0 = 0.770146369934 | (Configuration in file "config-He.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 He 1 -9.242175786105522e+02 -9.242175889114726e+02 1.03009e-05 3.26728e-05 2 -3.779680219530238e+03 -3.779680210538718e+03 8.99152e-06 1.07327e-05 3 -4.035486163107148e+03 -4.035486166577702e+03 3.47055e-06 1.96303e-04 ----------------------------------------------------------------------------------------------------- 2 He 1 -7.518756615346730e+07 -7.518756615364504e+07 1.77741e-04 2.72676e-04 2 -4.341535800638884e+07 -4.341535800636630e+07 2.25380e-05 8.04283e-04 3 -4.948140062691232e+07 -4.948140062700024e+07 8.79169e-05 5.89862e-04 ----------------------------------------------------------------------------------------------------- 3 He 1 -8.670853682861082e+07 -8.670853682848215e+07 1.28672e-04 1.64369e-03 2 4.404619802579557e+07 4.404619802582728e+07 3.17097e-05 1.01887e-03 3 -3.674043961174291e+07 -3.674043961178751e+07 4.45917e-05 1.17636e-03 ----------------------------------------------------------------------------------------------------- 4 He 1 -9.259631201686383e+03 -9.259631179862745e+03 2.18236e-05 3.26233e-04 2 1.483793640905355e+03 1.483793633745347e+03 7.16001e-06 4.97124e-05 3 -2.570400703194699e+03 -2.570400712006276e+03 8.81158e-06 5.39849e-05 ----------------------------------------------------------------------------------------------------- 5 He 1 -2.414814639581915e+05 -2.414814638851032e+05 7.30883e-05 1.65078e-04 2 2.627480952435270e+06 2.627480952381958e+06 5.33117e-05 3.77107e-04 3 -3.309503499252037e+06 -3.309503499247765e+06 4.27244e-06 8.59981e-04 ----------------------------------------------------------------------------------------------------- 6 He 1 2.418342066720069e+05 2.418342066935055e+05 2.14985e-05 3.75010e-04 2 -2.627765800753159e+06 -2.627765800842636e+06 8.94777e-05 5.79985e-04 3 3.308954307787343e+06 3.308954307746697e+06 4.06462e-05 1.81073e-03 ----------------------------------------------------------------------------------------------------- 7 He 1 -1.302946580373054e+05 -1.302946580302977e+05 7.00769e-06 1.54907e-04 2 7.448234368376987e+04 7.448234371682956e+04 3.30597e-05 5.45307e-04 3 -2.781571357652059e+05 -2.781571357597518e+05 5.45412e-06 1.67978e-03 ----------------------------------------------------------------------------------------------------- 8 He 1 3.842869896976075e+07 3.842869896987519e+07 1.14433e-04 4.38102e-04 2 -3.146106930777856e+07 -3.146106930790287e+07 1.24309e-04 1.97809e-04 3 -4.046580271133137e+06 -4.046580271186163e+06 5.30262e-05 2.39685e-04 ----------------------------------------------------------------------------------------------------- 9 He 1 7.526327138865106e+07 7.526327138863921e+07 1.18464e-05 3.28004e-04 2 4.322662208472115e+07 4.322662208470156e+07 1.95876e-05 7.44544e-04 3 4.953239058495056e+07 4.953239058497044e+07 1.98856e-05 1.44519e-03 ----------------------------------------------------------------------------------------------------- 10 He 1 8.592084340961622e+06 8.592084340939138e+06 2.24840e-05 6.28840e-04 2 -1.206446852928460e+07 -1.206446852927647e+07 8.12486e-06 5.67213e-04 3 2.618634746522416e+07 2.618634746534103e+07 1.16874e-04 5.79908e-04 ----------------------------------------------------------------------------------------------------- 11 He 1 1.976277927246376e+08 1.976277927246272e+08 1.03414e-05 5.46161e-02 * 2 -1.414502436024043e+08 -1.414502436023420e+08 6.22571e-05 5.79050e-03 * 3 2.403190277459867e+07 2.403190277450484e+07 9.38289e-05 6.74874e-04 ----------------------------------------------------------------------------------------------------- 12 He 1 -8.667320166862916e+06 -8.667320166849831e+06 1.30851e-05 5.32981e-04 2 1.225703146658573e+07 1.225703146655868e+07 2.70512e-05 1.63522e-03 3 -2.623316813741876e+07 -2.623316813723532e+07 1.83433e-04 7.76726e-03 * ----------------------------------------------------------------------------------------------------- 13 He 1 -1.976193829300540e+08 -1.976193829298816e+08 1.72406e-04 1.47393e-03 2 1.414222885392719e+08 1.414222885391215e+08 1.50412e-04 4.72933e-04 3 -2.408659043838314e+07 -2.408659043838612e+07 2.98023e-06 9.55574e-05 ----------------------------------------------------------------------------------------------------- 14 He 1 -8.228009692166748e+03 -8.228009757711481e+03 6.55447e-05 1.07943e-04 2 2.843240552334367e+04 2.843240554573181e+04 2.23881e-05 2.72614e-04 3 5.476574417959488e+04 5.476574419592316e+04 1.63283e-05 4.57130e-04 ----------------------------------------------------------------------------------------------------- 15 He 1 -2.202386729396171e+03 -2.202386750540680e+03 2.11445e-05 9.29954e-05 2 2.409582807576301e+04 2.409582806116248e+04 1.46005e-05 6.01369e-05 3 -3.384208071341697e+04 -3.384208072529679e+04 1.18798e-05 1.42843e-05 ----------------------------------------------------------------------------------------------------- 16 He 1 -9.871569924105553e+07 -9.871569924110182e+07 4.62830e-05 4.91677e-03 2 6.186968795804556e+06 6.186968795805572e+06 1.01607e-06 4.44807e-04 3 1.046642472913048e+08 1.046642472916193e+08 3.14489e-04 2.10990e-03 ----------------------------------------------------------------------------------------------------- 17 He 1 -1.278281856952838e+09 -1.278281856953031e+09 1.92881e-04 2.61220e-01 * 2 6.279624780870182e+09 6.279624780870913e+09 7.30515e-04 4.84848e-03 3 2.525772983876019e+09 2.525772983876099e+09 8.05855e-05 4.29399e-01 * ----------------------------------------------------------------------------------------------------- 18 He 1 8.671786448971741e+07 8.671786448976091e+07 4.34965e-05 1.86682e-04 2 -4.404786351864605e+07 -4.404786351857186e+07 7.41929e-05 4.55596e-04 3 3.674236341651933e+07 3.674236341646574e+07 5.35920e-05 2.44223e-04 ----------------------------------------------------------------------------------------------------- 19 He 1 5.693699462262382e+01 5.693700536804367e+01 1.07454e-05 4.19182e-05 2 -2.256189128529240e+01 -2.256190364094677e+01 1.23557e-05 5.20547e-05 3 5.064179421094408e+01 5.064180009942513e+01 5.88848e-06 7.49407e-05 ----------------------------------------------------------------------------------------------------- 20 He 1 1.278281654770653e+09 1.278281654770365e+09 2.88725e-04 2.60766e-01 * 2 -6.279624768329306e+09 -6.279624768329187e+09 1.18256e-04 3.93548e+01 * 3 -2.525772178998789e+09 -2.525772178998714e+09 7.53403e-05 4.29434e-01 * ----------------------------------------------------------------------------------------------------- 21 He 1 -1.335738211472716e+05 -1.335738210878694e+05 5.94022e-05 1.06672e-04 2 -2.888284429529064e+05 -2.888284428720863e+05 8.08201e-05 4.38461e-04 3 -3.284187377621574e+04 -3.284187371672226e+04 5.94935e-05 4.57900e-05 ----------------------------------------------------------------------------------------------------- 22 He 1 9.912957431364003e+07 9.912957431392989e+07 2.89857e-04 4.82395e-04 2 -5.697900188734261e+06 -5.697900188797896e+06 6.36345e-05 4.47498e-04 3 -1.043021853486433e+08 -1.043021853484306e+08 2.12654e-04 5.13762e-04 ----------------------------------------------------------------------------------------------------- 23 He 1 2.638430019733105e+05 2.638430019455701e+05 2.77404e-05 2.80935e-04 2 2.141220735297910e+05 2.141220734777363e+05 5.20547e-05 2.90057e-04 3 3.109965392397039e+05 3.109965392591930e+05 1.94891e-05 1.91924e-03 ----------------------------------------------------------------------------------------------------- 24 He 1 2.462060499380773e+04 2.462060498034420e+04 1.34635e-05 1.41184e-04 2 -4.142212896546635e+04 -4.142212895871537e+04 6.75098e-06 4.77630e-04 3 2.089403323508640e+04 2.089403324109862e+04 6.01222e-06 1.49491e-04 ----------------------------------------------------------------------------------------------------- 25 He 1 -7.160569215786499e+03 -7.160569202696408e+03 1.30901e-05 2.78703e-05 2 1.054738999130784e+04 1.054738999047704e+04 8.30796e-07 2.11978e-04 3 -1.214960562203130e+04 -1.214960563962172e+04 1.75904e-05 6.13522e-05 ----------------------------------------------------------------------------------------------------- 26 He 1 -2.552154498812396e+04 -2.552154499368940e+04 5.56544e-06 2.83352e-04 2 3.440212386349011e+03 3.440212381689899e+03 4.65911e-06 3.68954e-04 3 -2.092857464570761e+04 -2.092857463423176e+04 1.14759e-05 1.21081e-04 ----------------------------------------------------------------------------------------------------- 27 He 1 -3.838114751617042e+07 -3.838114751618586e+07 1.54451e-05 6.19299e-03 * 2 3.154165295276513e+07 3.154165295297992e+07 2.14785e-04 3.01842e-04 3 3.951439867000078e+06 3.951439867066652e+06 6.65733e-05 7.36356e-04 ----------------------------------------------------------------------------------------------------- 28 He 1 6.439585929237291e+03 6.439585925986002e+03 3.25129e-06 1.24737e-04 2 -1.056999134098547e+04 -1.056999136430440e+04 2.33189e-05 1.43267e-04 3 1.262049888819226e+04 1.262049888046673e+04 7.72553e-06 1.01931e-04 ----------------------------------------------------------------------------------------------------- 29 He 1 -9.707957989743379e+10 -9.707957989743120e+10 2.59399e-03 1.16047e+02 * 2 -1.720568788065593e+10 -1.720568788065804e+10 2.11334e-03 2.96783e-02 * 3 1.245586177833927e+11 1.245586177833921e+11 5.95093e-04 3.69504e+02 * ----------------------------------------------------------------------------------------------------- 30 He 1 9.707913625335530e+10 9.707913625335309e+10 2.21252e-03 1.16047e+02 * 2 1.720496823933778e+10 1.720496823933601e+10 1.77002e-03 2.81893e+01 * 3 -1.245589143907529e+11 -1.245589143907504e+11 2.48718e-03 3.69506e+02 * ----------------------------------------------------------------------------------------------------- 31 He 1 9.108514898146208e+03 9.108514863175584e+03 3.49706e-05 4.48025e-04 2 2.480953045192749e+05 2.480953045236649e+05 4.38999e-06 3.49410e-04 3 -5.489792251131359e+04 -5.489792249893281e+04 1.23808e-05 6.53603e-04 ----------------------------------------------------------------------------------------------------- 32 He 1 -2.304367937480697e+04 -2.304367930925576e+04 6.55512e-05 2.83795e-04 2 -8.402163210071366e+04 -8.402163229393342e+04 1.93220e-04 1.29884e-04 3 1.181203315936170e+05 1.181203313415323e+05 2.52085e-04 6.04798e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 5.47634e-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 = 4.81342315674 | (Configuration in file "config-Hf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hf 1 3.447262120421304e-01 3.447262120406349e-01 1.49547e-12 1.55133e-11 2 -5.501545901553922e+00 -5.501545901549648e+00 4.27391e-12 5.71250e-11 3 -4.670422297958403e+00 -4.670422297955359e+00 3.04379e-12 2.54747e-11 ----------------------------------------------------------------------------------------------------- 2 Hf 1 -6.065242245368147e+01 -6.065242245366440e+01 1.70743e-11 1.23066e-11 2 6.150660972548518e+01 6.150660972549599e+01 1.08074e-11 4.81890e-11 3 -7.949487788914250e+00 -7.949487788910584e+00 3.66551e-12 1.23812e-11 ----------------------------------------------------------------------------------------------------- 3 Hf 1 3.346044769920663e+01 3.346044769920830e+01 1.66978e-12 2.61053e-11 2 -2.163959178451545e+01 -2.163959178450854e+01 6.91713e-12 2.46523e-11 3 -3.296291010389115e+01 -3.296291010388511e+01 6.03961e-12 6.98179e-11 ----------------------------------------------------------------------------------------------------- 4 Hf 1 -3.048860702648682e+01 -3.048860702647877e+01 8.04690e-12 4.08029e-11 2 5.242010423053735e+01 5.242010423053373e+01 3.62377e-12 1.59943e-11 3 -4.757598481831611e+01 -4.757598481831642e+01 3.12639e-13 4.56879e-11 ----------------------------------------------------------------------------------------------------- 5 Hf 1 5.883978262257548e+01 5.883978262256488e+01 1.06084e-11 5.17630e-11 2 -6.455848354338289e+01 -6.455848354338170e+01 1.19371e-12 9.12479e-11 3 5.262721868332633e+00 5.262721868337678e+00 5.04485e-12 5.23883e-11 ----------------------------------------------------------------------------------------------------- 6 Hf 1 -2.732717597661489e-01 -2.732717597695362e-01 3.38729e-12 2.21389e-11 2 4.610662550852923e+00 4.610662550852417e+00 5.05374e-13 1.11823e-10 3 2.147183218757082e+00 2.147183218757031e+00 5.15143e-14 3.24025e-11 ----------------------------------------------------------------------------------------------------- 7 Hf 1 3.054811265268970e+01 3.054811265268270e+01 7.00240e-12 2.38138e-11 2 -1.434180681900996e+01 -1.434180681901238e+01 2.41585e-12 4.78533e-11 3 -4.016358642117054e+01 -4.016358642117552e+01 4.98801e-12 5.97709e-11 ----------------------------------------------------------------------------------------------------- 8 Hf 1 1.686568554987019e+01 1.686568554986752e+01 2.66809e-12 5.96927e-11 2 -3.662867772765495e+01 -3.662867772765001e+01 4.93117e-12 2.45350e-11 3 -3.153224627222530e+01 -3.153224627222720e+01 1.90781e-12 5.79590e-11 ----------------------------------------------------------------------------------------------------- 9 Hf 1 -2.535418428009764e+00 -2.535418428017078e+00 7.31326e-12 4.96052e-11 2 -2.082120630414996e+01 -2.082120630414842e+01 1.54543e-12 5.19691e-11 3 -7.824269014760766e+00 -7.824269014761818e+00 1.05160e-12 1.52536e-11 ----------------------------------------------------------------------------------------------------- 10 Hf 1 3.667888297095105e+01 3.667888297094792e+01 3.13349e-12 2.27637e-10 2 2.694991916110352e+01 2.694991916110363e+01 1.13687e-13 1.13474e-11 3 -4.628344532156436e+01 -4.628344532156274e+01 1.62004e-12 6.01403e-11 ----------------------------------------------------------------------------------------------------- 11 Hf 1 -8.745297762783450e+01 -8.745297762783028e+01 4.22062e-12 9.28821e-11 2 2.704109912048293e+01 2.704109912047891e+01 4.02522e-12 9.91029e-11 3 2.420937619995845e+01 2.420937619995404e+01 4.40181e-12 4.15593e-10 * ----------------------------------------------------------------------------------------------------- 12 Hf 1 -5.042844219211528e+01 -5.042844219207905e+01 3.62235e-11 1.14660e-10 2 -3.375721755704766e-02 -3.375721755349111e-02 3.55655e-12 4.13269e-11 3 5.677461126838604e+01 5.677461126838958e+01 3.54561e-12 8.38725e-11 ----------------------------------------------------------------------------------------------------- 13 Hf 1 2.683170808672601e+01 2.683170808671991e+01 6.10001e-12 4.68958e-12 2 -3.962209663664211e+01 -3.962209663663594e+01 6.16041e-12 1.04663e-11 3 -8.619193485346976e+01 -8.619193485348168e+01 1.19229e-11 8.35740e-11 ----------------------------------------------------------------------------------------------------- 14 Hf 1 2.367574133966733e+01 2.367574133967345e+01 6.11422e-12 5.47651e-11 2 3.675962959291246e+01 3.675962959290684e+01 5.62039e-12 6.13269e-11 3 -4.872085567039099e+01 -4.872085567039203e+01 1.03739e-12 2.66951e-11 ----------------------------------------------------------------------------------------------------- 15 Hf 1 5.091550783058268e+01 5.091550783057870e+01 3.98614e-12 2.60911e-11 2 -6.502475935798576e+01 -6.502475935798414e+01 1.62004e-12 1.02631e-10 3 4.743759738889949e+01 4.743759738887879e+01 2.07052e-11 1.11086e-10 ----------------------------------------------------------------------------------------------------- 16 Hf 1 -3.798023164219072e+01 -3.798023164216560e+01 2.51248e-11 2.85425e-11 2 5.967048733930963e+01 5.967048733931387e+01 4.24194e-12 5.10596e-11 3 4.566251977742458e+01 4.566251977741663e+01 7.95097e-12 2.64961e-11 ----------------------------------------------------------------------------------------------------- 17 Hf 1 -6.242547186228388e+01 -6.242547186229206e+01 8.18545e-12 7.33920e-11 2 -5.410148849508393e+01 -5.410148849504664e+01 3.72964e-11 8.66791e-11 3 4.088727849224001e+01 4.088727849223626e+01 3.74456e-12 4.66542e-11 ----------------------------------------------------------------------------------------------------- 18 Hf 1 5.566094593854955e+01 5.566094593856166e+01 1.21148e-11 9.58522e-12 2 2.790648625217239e+01 2.790648625218125e+01 8.86047e-12 1.40773e-10 3 8.197704877201405e+00 8.197704877150898e+00 5.05072e-11 1.31237e-10 ----------------------------------------------------------------------------------------------------- 19 Hf 1 2.067480614101093e+01 2.067480614100146e+01 9.47153e-12 4.03162e-11 2 -1.120319487227602e+01 -1.120319487227684e+01 8.18901e-13 8.22027e-11 3 1.839195389326916e+01 1.839195389326290e+01 6.25633e-12 3.75842e-11 ----------------------------------------------------------------------------------------------------- 20 Hf 1 -3.619886817446150e+01 -3.619886817441897e+01 4.25331e-11 3.97691e-11 2 -3.538611612619464e+01 -3.538611612620404e+01 9.40759e-12 7.69589e-11 3 2.892330124310933e+01 2.892330124309731e+01 1.20224e-11 5.25020e-11 ----------------------------------------------------------------------------------------------------- 21 Hf 1 -5.635074836020741e+01 -5.635074836020808e+01 6.67910e-13 3.66924e-11 2 -2.789406991953341e+01 -2.789406991950163e+01 3.17826e-11 2.75087e-11 3 5.175064996021254e+01 5.175064996022387e+01 1.13332e-11 6.13127e-11 ----------------------------------------------------------------------------------------------------- 22 Hf 1 2.996184001429720e+01 2.996184001429642e+01 7.81597e-13 4.58442e-11 2 4.232237433229931e+01 4.232237433227498e+01 2.43290e-11 5.60121e-11 3 1.293585362795678e+01 1.293585362793836e+01 1.84155e-11 8.82867e-11 ----------------------------------------------------------------------------------------------------- 23 Hf 1 1.300432211261713e+00 1.300432211259470e+00 2.24287e-12 1.01267e-10 2 -3.840898452670423e+00 -3.840898452679120e+00 8.69704e-12 1.56128e-10 3 4.000067519432186e+00 4.000067519425360e+00 6.82565e-12 3.65752e-11 ----------------------------------------------------------------------------------------------------- 24 Hf 1 -1.362315025330157e+00 -1.362315025339336e+00 9.17955e-12 4.14186e-11 2 -1.186152276540612e+01 -1.186152276539710e+01 9.01856e-12 1.35081e-10 3 -5.437869141456398e+00 -5.437869141436624e+00 1.97735e-11 1.50393e-10 ----------------------------------------------------------------------------------------------------- 25 Hf 1 -4.430832614119143e+00 -4.430832614108753e+00 1.03899e-11 7.73763e-11 2 2.151179143155771e+01 2.151179143157272e+01 1.50102e-11 8.92371e-11 3 -2.430335883659237e+01 -2.430335883660003e+01 7.65965e-12 8.65938e-11 ----------------------------------------------------------------------------------------------------- 26 Hf 1 -9.120437994747828e+00 -9.120437994744499e+00 3.32889e-12 1.19705e-10 2 7.206040572454154e+00 7.206040572480870e+00 2.67164e-11 8.72182e-11 3 4.156327360286137e+00 4.156327360279223e+00 6.91358e-12 1.82111e-10 ----------------------------------------------------------------------------------------------------- 27 Hf 1 7.465785804031968e+00 7.465785804016170e+00 1.57980e-11 9.70894e-11 2 2.072295118631563e+01 2.072295118631184e+01 3.79075e-12 1.36460e-11 3 -1.173466925566584e+00 -1.173466925560763e+00 5.82157e-12 1.11861e-10 ----------------------------------------------------------------------------------------------------- 28 Hf 1 2.463848579215358e+00 2.463848579195826e+00 1.95328e-11 1.03364e-10 2 6.237983777359698e-01 6.237983777341380e-01 1.83176e-12 6.89124e-11 3 -2.051039712102707e-01 -2.051039712121867e-01 1.91594e-12 8.30859e-11 ----------------------------------------------------------------------------------------------------- 29 Hf 1 3.163827582575581e+01 3.163827582575049e+01 5.31486e-12 9.52838e-11 2 1.133069133872035e+01 1.133069133869645e+01 2.38973e-11 9.79536e-11 3 3.743061589425645e+01 3.743061589425599e+01 4.61853e-13 5.62679e-11 ----------------------------------------------------------------------------------------------------- 30 Hf 1 -1.207514229243613e+00 -1.207514229246908e+00 3.29448e-12 1.19352e-10 2 2.835621711942459e+00 2.835621711949095e+00 6.63603e-12 7.20530e-11 3 -2.265984517538854e+00 -2.265984517535807e+00 3.04690e-12 2.17311e-10 ----------------------------------------------------------------------------------------------------- 31 Hf 1 2.926262123597433e+01 2.926262123596695e+01 7.37899e-12 6.64748e-11 2 -2.596305184084668e+01 -2.596305184085197e+01 5.28644e-12 3.75202e-11 3 4.073683508170096e-01 4.073683508224868e-01 5.47717e-12 7.67861e-11 ----------------------------------------------------------------------------------------------------- 32 Hf 1 -1.568159132392985e+01 -1.568159132390623e+01 2.36238e-11 9.49054e-11 2 3.500400084058123e+01 3.500400084058160e+01 3.62377e-13 3.21023e-11 3 -1.314204985513217e+00 -1.314204985503282e+00 9.93539e-12 7.29639e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 2: |F_model - F_numer| error = ----------------------- = 1.05357e-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 = 3.63068675995 | (Configuration in file "config-Hg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hg 1 -2.630360291536971e-01 -2.630360291536780e-01 1.90958e-14 3.26128e-13 2 -4.619652684809720e-01 -4.619652684809651e-01 6.93889e-15 4.45310e-13 3 -2.644045532408261e-01 -2.644045532408743e-01 4.81837e-14 2.51910e-13 ----------------------------------------------------------------------------------------------------- 2 Hg 1 -7.617070889828056e-02 -7.617070889827050e-02 1.00614e-14 1.02056e-12 2 1.195107973810369e+00 1.195107973810292e+00 7.66054e-14 1.78080e-13 3 -7.504300551518276e-01 -7.504300551518008e-01 2.67564e-14 1.14353e-13 ----------------------------------------------------------------------------------------------------- 3 Hg 1 -1.800835930450933e+00 -1.800835930451168e+00 2.35367e-13 1.16018e-12 2 -9.172804091502391e-01 -9.172804091501415e-01 9.75886e-14 1.52700e-12 3 2.199434787421443e+00 2.199434787421621e+00 1.78080e-13 8.24674e-13 ----------------------------------------------------------------------------------------------------- 4 Hg 1 -3.003844078316620e-01 -3.003844078315817e-01 8.03801e-14 7.35467e-13 2 -1.159989465996429e+00 -1.159989465996285e+00 1.43885e-13 1.13687e-13 3 1.695608127948682e+00 1.695608127948752e+00 6.99441e-14 3.30846e-13 ----------------------------------------------------------------------------------------------------- 5 Hg 1 2.093950153469147e+00 2.093950153469210e+00 6.30607e-14 8.72635e-13 2 -4.290952414565258e-01 -4.290952414564954e-01 3.04756e-14 1.91680e-13 3 -1.649138788786914e+00 -1.649138788786978e+00 6.35048e-14 7.73381e-13 ----------------------------------------------------------------------------------------------------- 6 Hg 1 -1.070797773665651e-02 -1.070797773667188e-02 1.53679e-14 4.21696e-13 2 4.336946841894253e-02 4.336946841896380e-02 2.12677e-14 7.36841e-14 3 -1.596151447982245e-02 -1.596151447984703e-02 2.45776e-14 6.99992e-13 ----------------------------------------------------------------------------------------------------- 7 Hg 1 2.446460904132775e-01 2.446460904132049e-01 7.26363e-14 1.18661e-12 2 1.235263114713055e-02 1.235263114705092e-02 7.96273e-14 3.30500e-13 3 -1.360028748381578e-01 -1.360028748381547e-01 3.10862e-15 1.44940e-13 ----------------------------------------------------------------------------------------------------- 8 Hg 1 3.730756599517746e-01 3.730756599518463e-01 7.17204e-14 2.52948e-12 2 5.154292855565323e-01 5.154292855565230e-01 9.32587e-15 1.07414e-12 3 2.241524942663304e-01 2.241524942663929e-01 6.24223e-14 4.52915e-13 ----------------------------------------------------------------------------------------------------- 9 Hg 1 -3.589082668299481e-01 -3.589082668301188e-01 1.70697e-13 1.17445e-12 2 1.039736476922393e+00 1.039736476922493e+00 1.00586e-13 6.99374e-12 * 3 -1.766338698466461e+00 -1.766338698466379e+00 8.14904e-14 8.37108e-14 ----------------------------------------------------------------------------------------------------- 10 Hg 1 6.449527037144852e-01 6.449527037145805e-01 9.52571e-14 6.68687e-13 2 2.383545725040516e-01 2.383545725041154e-01 6.37268e-14 3.23579e-11 * 3 -5.652594265049998e-01 -5.652594265050104e-01 1.05471e-14 9.11715e-13 ----------------------------------------------------------------------------------------------------- 11 Hg 1 3.442847643585293e+00 3.442847643585279e+00 1.37668e-14 3.10818e-12 2 -6.406185412988659e-01 -6.406185412988440e-01 2.18714e-14 2.83884e-13 3 -2.786460181954542e+00 -2.786460181954638e+00 9.68114e-14 1.54277e-12 ----------------------------------------------------------------------------------------------------- 12 Hg 1 -9.756572445701629e-01 -9.756572445701289e-01 3.39728e-14 8.14793e-13 2 5.701265186074291e-01 5.701265186077875e-01 3.58380e-13 3.12461e-12 3 2.314102767524088e-01 2.314102767520505e-01 3.58352e-13 1.83073e-12 ----------------------------------------------------------------------------------------------------- 13 Hg 1 -3.677672498679993e-01 -3.677672498680427e-01 4.34097e-14 5.19862e-13 2 -6.924285574576998e-02 -6.924285574567247e-02 9.75053e-14 5.13639e-12 * 3 -5.252010365433694e-01 -5.252010365433113e-01 5.80647e-14 7.94920e-14 ----------------------------------------------------------------------------------------------------- 14 Hg 1 1.357440196953979e+00 1.357440196953712e+00 2.67564e-13 1.74261e-12 2 2.904841968319531e-01 2.904841968318838e-01 6.93889e-14 9.51794e-13 3 -1.179878349519150e+00 -1.179878349519020e+00 1.30562e-13 1.16951e-12 ----------------------------------------------------------------------------------------------------- 15 Hg 1 7.935165247583051e-01 7.935165247583073e-01 2.10942e-15 1.31284e-12 2 -2.337290386769558e+00 -2.337290386769621e+00 6.26166e-14 3.50830e-13 3 -1.254010755571492e+00 -1.254010755571732e+00 2.39364e-13 6.21503e-13 ----------------------------------------------------------------------------------------------------- 16 Hg 1 -2.176292087364677e+00 -2.176292087364814e+00 1.36335e-13 1.04983e-12 2 6.324624451837944e-01 6.324624451837689e-01 2.54241e-14 1.40876e-12 3 1.261274743604211e+00 1.261274743604228e+00 1.70974e-14 8.98837e-13 ----------------------------------------------------------------------------------------------------- 17 Hg 1 -2.709664424709973e-01 -2.709664424710321e-01 3.48055e-14 5.42122e-13 2 -1.267177555784247e-01 -1.267177555782936e-01 1.31090e-13 4.18637e-13 3 -1.744695733574134e-01 -1.744695733573013e-01 1.12133e-13 1.74391e-12 ----------------------------------------------------------------------------------------------------- 18 Hg 1 2.485788973333511e-01 2.485788973333142e-01 3.68872e-14 5.46868e-13 2 -2.748723861873694e-01 -2.748723861874147e-01 4.52971e-14 2.50489e-12 3 -6.557064639015053e-01 -6.557064639014517e-01 5.36238e-14 2.97873e-13 ----------------------------------------------------------------------------------------------------- 19 Hg 1 1.261899951504991e+00 1.261899951505093e+00 1.01696e-13 8.35776e-13 2 -9.400010645662052e-01 -9.400010645662163e-01 1.11022e-14 3.94018e-13 3 2.336309796439735e-01 2.336309796439967e-01 2.31204e-14 9.05942e-13 ----------------------------------------------------------------------------------------------------- 20 Hg 1 -1.246057442319916e+00 -1.246057442320046e+00 1.29674e-13 1.21481e-12 2 1.023568712193490e+00 1.023568712193583e+00 9.28146e-14 4.37206e-13 3 1.419418527772944e-01 1.419418527772827e-01 1.17406e-14 7.01356e-12 * ----------------------------------------------------------------------------------------------------- 21 Hg 1 -6.726692016243213e-01 -6.726692016244193e-01 9.80327e-14 1.72151e-12 2 -1.451255489344448e-01 -1.451255489344125e-01 3.22797e-14 4.39065e-13 3 1.685043098411234e-01 1.685043098412108e-01 8.74301e-14 4.73066e-13 ----------------------------------------------------------------------------------------------------- 22 Hg 1 3.075069562301382e-01 3.075069562302198e-01 8.15459e-14 1.73855e-12 2 -1.276255623677497e+00 -1.276255623677382e+00 1.15019e-13 1.19726e-12 3 -5.189936218628532e+00 -5.189936218627687e+00 8.45546e-13 6.75104e-12 * ----------------------------------------------------------------------------------------------------- 23 Hg 1 5.454908253196562e-01 5.454908253195968e-01 5.93969e-14 1.14131e-13 2 -1.958319981341901e+00 -1.958319981342107e+00 2.06279e-13 2.05125e-12 3 1.711491191561424e+00 1.711491191561819e+00 3.94795e-13 5.93747e-13 ----------------------------------------------------------------------------------------------------- 24 Hg 1 -2.792531283769077e-02 -2.792531283773557e-02 4.47975e-14 1.11243e-12 2 -1.604021896004516e+00 -1.604021896004697e+00 1.81188e-13 2.11364e-12 3 1.542869435817348e+00 1.542869435817275e+00 7.30527e-14 8.35776e-13 ----------------------------------------------------------------------------------------------------- 25 Hg 1 -3.537409559217536e+00 -3.537409559217336e+00 2.00284e-13 2.74891e-13 2 -1.162180629524044e+00 -1.162180629524096e+00 5.24025e-14 1.40021e-12 3 2.483066515749412e+00 2.483066515749665e+00 2.52687e-13 1.29718e-12 ----------------------------------------------------------------------------------------------------- 26 Hg 1 1.306410810015552e+00 1.306410810015552e+00 0.00000e+00 1.05693e-12 2 1.423425229079251e+00 1.423425229079255e+00 4.21885e-15 9.58567e-13 3 3.938716581955408e-01 3.938716581954986e-01 4.21885e-14 7.32359e-13 ----------------------------------------------------------------------------------------------------- 27 Hg 1 -8.946903768080151e-01 -8.946903768079192e-01 9.59233e-14 1.88627e-13 2 6.946655667293123e-01 6.946655667293861e-01 7.37188e-14 8.42326e-13 3 4.631715524315259e-01 4.631715524317553e-01 2.29428e-13 3.15636e-13 ----------------------------------------------------------------------------------------------------- 28 Hg 1 -3.488741857889787e-01 -3.488741857889812e-01 2.49800e-15 4.14280e-13 2 1.944192593519688e-01 1.944192593517801e-01 1.88682e-13 8.18398e-12 * 3 4.918752723851760e-01 4.918752723851689e-01 7.10543e-15 1.37218e-12 ----------------------------------------------------------------------------------------------------- 29 Hg 1 -6.761547271808385e-01 -6.761547271807967e-01 4.17444e-14 1.05649e-12 2 -5.991282486496697e-01 -5.991282486497638e-01 9.40359e-14 2.83662e-13 3 -2.402164381600769e+00 -2.402164381600758e+00 1.06581e-14 5.90639e-13 ----------------------------------------------------------------------------------------------------- 30 Hg 1 3.452354373372535e-01 3.452354373372477e-01 5.77316e-15 2.52853e-13 2 1.617666598810056e+00 1.617666598810930e+00 8.74412e-13 1.04516e-12 3 1.440247858549853e+00 1.440247858549891e+00 3.81917e-14 2.37899e-12 ----------------------------------------------------------------------------------------------------- 31 Hg 1 9.730854116288586e-01 9.730854116288622e-01 3.55271e-15 2.53275e-12 2 3.017510872976827e+00 3.017510872976888e+00 6.12843e-14 3.68727e-12 3 3.078338806457952e+00 3.078338806460174e+00 2.22178e-12 2.33835e-11 * ----------------------------------------------------------------------------------------------------- 32 Hg 1 6.586988873624833e-02 6.586988873652468e-02 2.76348e-13 1.04965e-12 2 1.593425495238931e+00 1.593425495239042e+00 1.11022e-13 5.65770e-13 3 1.554473009142085e+00 1.554473009142266e+00 1.81410e-13 3.99014e-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 dicontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 6.44618e-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 = 5.28100395203 | (Configuration in file "config-Ho.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ho 1 -3.283034553610854e-01 -3.283034553603930e-01 6.92391e-13 1.76653e-12 2 -1.729965561267258e+00 -1.729965561266236e+00 1.02185e-12 4.18310e-12 3 -1.471776505962112e+00 -1.471776505962190e+00 7.74936e-14 2.75202e-12 ----------------------------------------------------------------------------------------------------- 2 Ho 1 -1.203735600334172e+01 -1.203735600333869e+01 3.03046e-12 8.74678e-12 2 1.483240727688412e+01 1.483240727688360e+01 5.15143e-13 5.48184e-12 3 -2.498016016070586e+00 -2.498016016068442e+00 2.14451e-12 5.60130e-12 ----------------------------------------------------------------------------------------------------- 3 Ho 1 4.321849713584993e+00 4.321849713584561e+00 4.32543e-13 1.17595e-11 2 -4.762535209557532e+00 -4.762535209560324e+00 2.79154e-12 2.32614e-12 3 -2.510625000750732e+00 -2.510625000749873e+00 8.59313e-13 6.50751e-11 * ----------------------------------------------------------------------------------------------------- 4 Ho 1 -3.888342774257486e+00 -3.888342774256548e+00 9.37916e-13 1.01243e-11 2 4.991794882178152e+00 4.991794882176994e+00 1.15818e-12 1.54934e-11 3 1.382755314735147e+00 1.382755314735702e+00 5.54445e-13 5.69078e-12 ----------------------------------------------------------------------------------------------------- 5 Ho 1 1.204241446487935e+01 1.204241446487951e+01 1.59872e-13 6.09113e-12 2 -1.355448895862381e+01 -1.355448895862420e+01 3.90799e-13 1.75913e-11 3 -4.038349785501135e-01 -4.038349785495334e-01 5.80092e-13 1.21492e-11 ----------------------------------------------------------------------------------------------------- 6 Ho 1 -4.192125338445231e-01 -4.192125338440459e-01 4.77118e-13 3.54400e-12 2 -7.286922931578773e-01 -7.286922931562944e-01 1.58296e-12 6.54132e-12 3 1.037827744054985e+00 1.037827744056383e+00 1.39844e-12 3.27531e-11 ----------------------------------------------------------------------------------------------------- 7 Ho 1 4.877140133996233e+00 4.877140133997871e+00 1.63780e-12 4.08829e-12 2 -3.377659759784054e-01 -3.377659759782737e-01 1.31672e-13 7.60325e-12 3 -5.485563693647292e+00 -5.485563693647413e+00 1.20792e-13 1.38725e-11 ----------------------------------------------------------------------------------------------------- 8 Ho 1 4.071735482458297e+00 4.071735482458199e+00 9.76996e-14 2.00950e-11 2 -2.802426599048585e+00 -2.802426599050016e+00 1.43130e-12 1.28164e-11 3 -5.393872890060192e-02 -5.393872890299825e-02 2.39633e-12 4.45677e-12 ----------------------------------------------------------------------------------------------------- 9 Ho 1 3.958507603771512e-02 3.958507604145496e-02 3.73984e-12 1.55167e-11 2 -3.473239152961254e+00 -3.473239152961448e+00 1.94511e-13 5.28466e-13 3 -1.997536617901437e+00 -1.997536617906714e+00 5.27711e-12 2.14453e-11 ----------------------------------------------------------------------------------------------------- 10 Ho 1 2.295328384967539e+00 2.295328384967601e+00 6.26166e-14 1.13567e-11 2 1.831264612620063e+00 1.831264612620506e+00 4.43201e-13 1.99440e-12 3 -3.046415862392734e+00 -3.046415862394065e+00 1.33094e-12 4.86233e-12 ----------------------------------------------------------------------------------------------------- 11 Ho 1 -6.684674658620615e+00 -6.684674658618341e+00 2.27374e-12 1.80647e-11 2 2.930218842583997e+00 2.930218842597784e+00 1.37867e-11 1.73173e-11 3 1.481918102492410e+00 1.481918102484550e+00 7.85993e-12 2.11671e-11 ----------------------------------------------------------------------------------------------------- 12 Ho 1 -1.394788009398474e+00 -1.394788009398008e+00 4.65850e-13 2.03024e-11 2 1.571540226734506e+00 1.571540226738873e+00 4.36717e-12 7.75624e-12 3 4.403949210959853e+00 4.403949210960382e+00 5.29354e-13 7.33547e-12 ----------------------------------------------------------------------------------------------------- 13 Ho 1 -5.042855818959732e+00 -5.042855818956237e+00 3.49498e-12 4.29878e-12 2 -4.867363543653759e+00 -4.867363543650487e+00 3.27205e-12 1.85549e-11 3 3.448096817003254e-01 3.448096817033794e-01 3.05406e-12 7.98067e-12 ----------------------------------------------------------------------------------------------------- 14 Ho 1 3.987779713115810e+00 3.987779713114664e+00 1.14575e-12 1.42375e-12 2 3.813789580650241e+00 3.813789580649711e+00 5.29354e-13 9.20597e-12 3 9.206459328372965e-01 9.206459328362676e-01 1.02884e-12 1.72826e-11 ----------------------------------------------------------------------------------------------------- 15 Ho 1 1.253574510389777e-01 1.253574510396794e-01 7.01716e-13 1.91473e-11 2 4.239795349718078e+00 4.239795349716069e+00 2.00906e-12 1.16662e-11 3 -5.296725056904744e+00 -5.296725056906578e+00 1.83320e-12 1.54365e-11 ----------------------------------------------------------------------------------------------------- 16 Ho 1 1.809323578674587e+00 1.809323578674251e+00 3.36620e-13 3.75588e-12 2 2.438133693896263e+00 2.438133693895244e+00 1.01830e-12 1.25442e-11 3 -2.576774344244319e-01 -2.576774344175753e-01 6.85663e-12 2.09621e-12 ----------------------------------------------------------------------------------------------------- 17 Ho 1 -5.584611307138820e+00 -5.584611307136575e+00 2.24443e-12 2.21165e-11 2 -4.111206119870841e+00 -4.111206119868207e+00 2.63434e-12 1.90046e-10 * 3 -6.994846450170967e-01 -6.994846450153307e-01 1.76603e-12 7.93487e-12 ----------------------------------------------------------------------------------------------------- 18 Ho 1 6.526367717559109e+00 6.526367717558649e+00 4.60076e-13 5.40279e-12 2 5.540854968432223e+00 5.540854968432825e+00 6.02185e-13 3.04823e-12 3 -6.223460304026619e-01 -6.223460304039201e-01 1.25822e-12 3.77398e-12 ----------------------------------------------------------------------------------------------------- 19 Ho 1 3.524772180209296e+00 3.524772180209166e+00 1.29674e-13 1.11808e-11 2 -3.085443016472169e+00 -3.085443016469091e+00 3.07754e-12 2.85341e-11 3 8.482937931669501e-01 8.482937931683910e-01 1.44096e-12 1.88771e-12 ----------------------------------------------------------------------------------------------------- 20 Ho 1 -3.106464664726041e+00 -3.106464664730371e+00 4.32987e-12 4.10436e-11 2 4.077803212339165e+00 4.077803212339987e+00 8.21565e-13 5.31220e-12 3 2.331356756267545e+00 2.331356756260165e+00 7.38032e-12 1.44715e-11 ----------------------------------------------------------------------------------------------------- 21 Ho 1 -5.736253116733820e+00 -5.736253116735055e+00 1.23546e-12 5.00933e-12 2 -1.553932354815856e+00 -1.553932354815702e+00 1.53877e-13 3.92579e-11 3 6.563826371247496e+00 6.563826371244748e+00 2.74802e-12 1.02505e-11 ----------------------------------------------------------------------------------------------------- 22 Ho 1 -5.156410743197617e-01 -5.156410743178207e-01 1.94100e-12 7.73370e-12 2 -1.512951036842722e+00 -1.512951036840438e+00 2.28417e-12 1.55174e-11 3 2.775391864325907e+00 2.775391864326982e+00 1.07514e-12 1.02509e-11 ----------------------------------------------------------------------------------------------------- 23 Ho 1 2.285923668467764e-01 2.285923668480584e-01 1.28197e-12 5.46238e-12 2 -1.165540463265250e+00 -1.165540463262158e+00 3.09130e-12 1.37370e-11 3 1.749826463222758e+00 1.749826463221640e+00 1.11799e-12 7.23355e-12 ----------------------------------------------------------------------------------------------------- 24 Ho 1 3.663447170926239e-02 3.663447171053438e-02 1.27199e-12 1.71928e-12 2 -1.857665036234670e+00 -1.857665036235336e+00 6.66134e-13 7.00684e-12 3 -7.022890972131878e-01 -7.022890972131259e-01 6.18394e-14 2.12192e-11 ----------------------------------------------------------------------------------------------------- 25 Ho 1 -3.298930997140177e+00 -3.298930997143535e+00 3.35865e-12 1.18043e-11 2 -4.058723781437312e+00 -4.058723781442709e+00 5.39746e-12 2.95426e-11 3 -1.512361733215851e+00 -1.512361733215855e+00 3.77476e-15 3.72911e-11 ----------------------------------------------------------------------------------------------------- 26 Ho 1 1.084818116144345e+01 1.084818116144507e+01 1.62181e-12 3.57705e-11 2 5.587020364227899e+00 5.587020364224509e+00 3.39018e-12 1.16271e-11 3 -1.216252865240399e+01 -1.216252865240141e+01 2.57927e-12 3.84048e-12 ----------------------------------------------------------------------------------------------------- 27 Ho 1 -1.709295612965611e+00 -1.709295612965128e+00 4.82725e-13 6.22080e-12 2 -3.436766849334807e+00 -3.436766849332920e+00 1.88694e-12 2.20206e-11 3 3.297164941756908e+00 3.297164941757014e+00 1.06137e-13 1.93552e-11 ----------------------------------------------------------------------------------------------------- 28 Ho 1 -9.781069803881881e+00 -9.781069803877221e+00 4.65938e-12 2.89564e-11 2 1.971266395193555e+00 1.971266395192367e+00 1.18749e-12 1.08820e-11 3 9.829671346915406e+00 9.829671346915323e+00 8.34888e-14 2.42615e-11 ----------------------------------------------------------------------------------------------------- 29 Ho 1 3.943210859126232e+00 3.943210859126292e+00 5.99520e-14 5.29177e-12 2 -3.500444021353746e+00 -3.500444021352246e+00 1.50013e-12 1.44005e-11 3 1.599814648925566e+00 1.599814648922635e+00 2.93143e-12 8.80185e-12 ----------------------------------------------------------------------------------------------------- 30 Ho 1 -7.418806218809487e-01 -7.418806218803310e-01 6.17728e-13 1.30060e-11 2 -8.839608245668402e-02 -8.839608245871473e-02 2.03071e-12 4.63725e-12 3 6.261764908604307e-01 6.261764908594583e-01 9.72444e-13 8.80962e-12 ----------------------------------------------------------------------------------------------------- 31 Ho 1 2.955482551287198e+00 2.955482551286991e+00 2.06946e-13 1.65725e-11 2 -1.713602819702014e-01 -1.713602819686269e-01 1.57444e-12 1.72196e-11 3 -1.647533821014204e-02 -1.647533821300074e-02 2.85870e-12 7.35221e-12 ----------------------------------------------------------------------------------------------------- 32 Ho 1 -1.364074854364127e+00 -1.364074854364176e+00 4.95159e-14 1.34259e-10 * 2 2.973016932844477e+00 2.973016932838092e+00 6.38556e-12 1.43556e-11 3 -4.558332715012668e-01 -4.558332715040749e-01 2.80809e-12 8.45557e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 1.73514e-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 = 3.68570423126 | (Configuration in file "config-Hs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Hs 1 -1.345603780330392e+01 -1.345603780330588e+01 1.96110e-12 4.68781e-11 2 -4.910198156520846e+01 -4.910198156520566e+01 2.80664e-12 1.71738e-11 3 -8.085322759734305e+01 -8.085322759735085e+01 7.80176e-12 1.08145e-11 ----------------------------------------------------------------------------------------------------- 2 Hs 1 -1.364182593495148e+01 -1.364182593495300e+01 1.51346e-12 2.40217e-11 2 5.941927782775603e+00 5.941927782788006e+00 1.24025e-11 1.35612e-10 3 -1.128404506802295e+02 -1.128404506802200e+02 9.50706e-12 3.11218e-11 ----------------------------------------------------------------------------------------------------- 3 Hs 1 1.274840953147481e+02 1.274840953147356e+02 1.24913e-11 9.14042e-11 2 -1.807962551364799e+02 -1.807962551364749e+02 4.94538e-12 2.84217e-11 3 8.396798601503825e+01 8.396798601503556e+01 2.68585e-12 3.95346e-11 ----------------------------------------------------------------------------------------------------- 4 Hs 1 -1.299263917519434e+02 -1.299263917519369e+02 6.50857e-12 8.55209e-11 2 1.675407215499992e+02 1.675407215499748e+02 2.43858e-11 7.02300e-11 3 8.076844774197342e+01 8.076844774196783e+01 5.58487e-12 1.31166e-11 ----------------------------------------------------------------------------------------------------- 5 Hs 1 -1.272111516245527e+01 -1.272111516245508e+01 1.97176e-13 4.50679e-11 2 -2.331522385071923e+01 -2.331522385072317e+01 3.93641e-12 2.66844e-11 3 -3.183571723684289e+00 -3.183571723681779e+00 2.51044e-12 3.90901e-11 ----------------------------------------------------------------------------------------------------- 6 Hs 1 1.927503009061007e+01 1.927503009061115e+01 1.08713e-12 8.77609e-10 * 2 2.662062729648004e+01 2.662062729647805e+01 1.99663e-12 7.41949e-11 3 -1.450603504464132e+01 -1.450603504464477e+01 3.44968e-12 5.29017e-11 ----------------------------------------------------------------------------------------------------- 7 Hs 1 2.655466891018645e+01 2.655466891018493e+01 1.52056e-12 8.44068e-10 * 2 -3.402249106382811e+01 -3.402249106383542e+01 7.31148e-12 8.65015e-11 3 1.643772919840483e+01 1.643772919840530e+01 4.61853e-13 3.27169e-11 ----------------------------------------------------------------------------------------------------- 8 Hs 1 -4.124271021260042e+01 -4.124271021261103e+01 1.06084e-11 1.63141e-11 2 3.312035750871432e+01 3.312035750871241e+01 1.91136e-12 2.07834e-11 3 1.739961918175701e+01 1.739961918178797e+01 3.09583e-11 8.65228e-11 ----------------------------------------------------------------------------------------------------- 9 Hs 1 -4.101899616329067e+01 -4.101899616328983e+01 8.38440e-13 5.23528e-11 2 -1.551291696610077e+01 -1.551291696610559e+01 4.82281e-12 3.04201e-11 3 -4.009359956563381e+01 -4.009359956563558e+01 1.76925e-12 2.16502e-11 ----------------------------------------------------------------------------------------------------- 10 Hs 1 8.060970432876573e+00 8.060970432870176e+00 6.39666e-12 8.39082e-10 * 2 7.932408510499669e+00 7.932408510487625e+00 1.20437e-11 2.69074e-11 3 -1.129243425818930e+01 -1.129243425820112e+01 1.18217e-11 3.54596e-11 ----------------------------------------------------------------------------------------------------- 11 Hs 1 4.667554275286189e+01 4.667554275284768e+01 1.42037e-11 7.64331e-11 2 3.326252674733978e+01 3.326252674734113e+01 1.35003e-12 1.69535e-10 3 7.967682347519225e+01 7.967682347518389e+01 8.35598e-12 4.00888e-11 ----------------------------------------------------------------------------------------------------- 12 Hs 1 4.268635178505904e-02 4.268635178603281e-02 9.73770e-13 1.23975e-11 2 2.462938252217313e+00 2.462938252210763e+00 6.54987e-12 2.59432e-11 3 1.600696176117783e+01 1.600696176116130e+01 1.65272e-11 2.33236e-11 ----------------------------------------------------------------------------------------------------- 13 Hs 1 -5.457552948896411e+01 -5.457552948896481e+01 7.03437e-13 1.70033e-11 2 -4.065653552074481e+01 -4.065653552075027e+01 5.46407e-12 6.46310e-11 3 -8.918834316569614e+01 -8.918834316571080e+01 1.46656e-11 5.05480e-11 ----------------------------------------------------------------------------------------------------- 14 Hs 1 2.932737255320048e+01 2.932737255319392e+01 6.56186e-12 2.63363e-11 2 7.579737638375730e+01 7.579737638375366e+01 3.63798e-12 9.30527e-11 3 -6.481601572316293e+01 -6.481601572317004e+01 7.10543e-12 8.73541e-11 ----------------------------------------------------------------------------------------------------- 15 Hs 1 1.030792200754071e+02 1.030792200753682e+02 3.89520e-11 1.77650e-10 2 -7.770589200810953e+01 -7.770589200810743e+01 2.10321e-12 4.90701e-11 3 1.160772878971744e+02 1.160772878971726e+02 1.80478e-12 3.11928e-11 ----------------------------------------------------------------------------------------------------- 16 Hs 1 -4.406095229602089e+01 -4.406095229601429e+01 6.59384e-12 1.02709e-10 2 6.754769208974240e+01 6.754769208971928e+01 2.31211e-11 2.38174e-11 3 6.415507648836234e+01 6.415507648838135e+01 1.90141e-11 2.76685e-11 ----------------------------------------------------------------------------------------------------- 17 Hs 1 -2.847224739507038e+01 -2.847224739508610e+01 1.57279e-11 1.13225e-11 2 -1.276257586446185e+02 -1.276257586446244e+02 5.85487e-12 9.91491e-11 3 -1.662578438733374e+02 -1.662578438733370e+02 3.69482e-13 1.45519e-11 ----------------------------------------------------------------------------------------------------- 18 Hs 1 -3.622388985915749e+01 -3.622388985915465e+01 2.84217e-12 9.54046e-11 2 -6.781897702875544e+01 -6.781897702873364e+01 2.17995e-11 4.88001e-11 3 -1.255916878816333e+02 -1.255916878816383e+02 4.94538e-12 6.72031e-11 ----------------------------------------------------------------------------------------------------- 19 Hs 1 -1.626710962798597e+02 -1.626710962798432e+02 1.65130e-11 2.48235e-10 2 -5.597124351059514e+01 -5.597124351058221e+01 1.29319e-11 5.26157e-11 3 1.587774230692678e+02 1.587774230692848e+02 1.69393e-11 1.23208e-10 ----------------------------------------------------------------------------------------------------- 20 Hs 1 -3.255177181720682e+00 -3.255177181702018e+00 1.86642e-11 1.08704e-10 2 1.385531701312083e+02 1.385531701312256e+02 1.72804e-11 4.52189e-11 3 1.694248712113028e+02 1.694248712112971e+02 5.68434e-12 1.21929e-11 ----------------------------------------------------------------------------------------------------- 21 Hs 1 1.671012472524587e+02 1.671012472524787e+02 2.00373e-11 6.62794e-11 2 -4.285245398516143e+01 -4.285245398514695e+01 1.44809e-11 9.85807e-11 3 -1.864841780243461e+02 -1.864841780243686e+02 2.25668e-11 1.05786e-10 ----------------------------------------------------------------------------------------------------- 22 Hs 1 1.105190026326723e+02 1.105190026326920e+02 1.97673e-11 1.47566e-10 2 -5.368199163318009e+02 -5.368199163317616e+02 3.92220e-11 2.04977e-10 3 -4.802696451870214e+02 -4.802696451870694e+02 4.80327e-11 3.92390e-10 * ----------------------------------------------------------------------------------------------------- 23 Hs 1 3.708753381469927e+01 3.708753381469100e+01 8.27072e-12 5.65379e-11 2 -2.886589877729644e+01 -2.886589877734452e+01 4.80753e-11 4.82849e-11 3 -2.133449036902782e+00 -2.133449036869670e+00 3.31126e-11 3.58860e-11 ----------------------------------------------------------------------------------------------------- 24 Hs 1 -1.415628800502350e+01 -1.415628800502609e+01 2.59526e-12 2.97415e-11 2 6.827055652663093e+01 6.827055652663908e+01 8.15703e-12 9.51275e-11 3 5.910477081915759e+01 5.910477081915862e+01 1.03029e-12 6.13483e-11 ----------------------------------------------------------------------------------------------------- 25 Hs 1 -1.641188559265528e+01 -1.641188559264856e+01 6.72529e-12 3.96696e-11 2 6.110487722563803e+00 6.110487722547907e+00 1.58957e-11 1.07169e-10 3 1.379607309735153e+00 1.379607309739468e+00 4.31455e-12 4.77796e-12 ----------------------------------------------------------------------------------------------------- 26 Hs 1 -1.453903367810313e+02 -1.453903367809935e+02 3.77725e-11 5.70139e-11 2 1.869332708391186e+01 1.869332708390997e+01 1.89360e-12 3.66711e-11 3 -1.264523326125974e+02 -1.264523326125805e+02 1.69109e-11 1.62558e-10 ----------------------------------------------------------------------------------------------------- 27 Hs 1 -6.802105047620623e+00 -6.802105047613479e+00 7.14362e-12 1.24344e-10 2 7.686909046543548e+01 7.686909046544181e+01 6.33804e-12 3.72609e-11 3 9.887728478728054e+01 9.887728478730124e+01 2.06910e-11 2.00842e-10 ----------------------------------------------------------------------------------------------------- 28 Hs 1 7.679778192289208e+00 7.679778192340629e+00 5.14211e-11 9.48734e-11 2 -7.001654686378565e+00 -7.001654686383450e+00 4.88498e-12 1.89777e-11 3 -6.171727233300617e+00 -6.171727233307188e+00 6.57163e-12 7.82565e-11 ----------------------------------------------------------------------------------------------------- 29 Hs 1 -2.057603230612393e+02 -2.057603230612148e+02 2.44427e-11 3.85683e-11 2 5.217109896475822e+01 5.217109896476084e+01 2.62190e-12 1.57591e-10 3 -2.291147852972211e+02 -2.291147852972233e+02 2.16005e-12 1.72065e-10 ----------------------------------------------------------------------------------------------------- 30 Hs 1 3.807848403129521e+00 3.807848403121298e+00 8.22320e-12 4.95164e-11 2 3.101017879429167e-01 3.101017879553842e-01 1.24675e-11 8.02827e-11 3 -1.550409310084601e+01 -1.550409310085816e+01 1.21450e-11 5.16991e-11 ----------------------------------------------------------------------------------------------------- 31 Hs 1 1.798243732949907e+02 1.798243732950283e+02 3.75451e-11 1.36851e-10 2 4.454803588931450e+02 4.454803588931322e+02 1.27329e-11 3.66072e-10 * 3 6.325237265751725e+02 6.325237265751600e+02 1.25056e-11 9.99989e-10 * ----------------------------------------------------------------------------------------------------- 32 Hs 1 1.032675379449930e+02 1.032675379449808e+02 1.21929e-11 2.80977e-10 2 6.138243137867509e+01 6.138243137867038e+01 4.71090e-12 1.03782e-10 3 1.601758044747900e+02 1.601758044748299e+02 3.99609e-11 8.83915e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 4.02046e-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 = I | a0 = 3.82322978973 | (Configuration in file "config-I.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 -7.415210805244237e-01 -7.415210805255108e-01 1.08713e-12 1.11977e-12 2 -2.980252458083314e-01 -2.980252458081822e-01 1.49158e-13 8.05178e-12 3 1.987133344036758e+00 1.987133344035598e+00 1.16041e-12 2.57105e-12 ----------------------------------------------------------------------------------------------------- 2 I 1 -4.639109014593664e+01 -4.639109014593701e+01 3.76588e-13 4.14957e-11 2 6.472997838924877e+01 6.472997838924933e+01 5.54223e-13 3.18323e-12 3 -5.325481607457995e+01 -5.325481607457025e+01 9.69891e-12 1.66480e-11 ----------------------------------------------------------------------------------------------------- 3 I 1 -1.152601429399092e+00 -1.152601429399229e+00 1.37446e-13 2.44680e-11 2 -1.370282617579756e+02 -1.370282617579772e+02 1.59162e-12 8.78231e-12 3 -3.449177952058149e+01 -3.449177952057408e+01 7.40386e-12 6.48583e-11 ----------------------------------------------------------------------------------------------------- 4 I 1 -6.579608291080095e+01 -6.579608291080174e+01 7.95808e-13 1.15392e-11 2 7.023187505624370e+00 7.023187505627120e+00 2.74980e-12 2.95151e-11 3 -5.781090641293763e+01 -5.781090641293959e+01 1.96110e-12 1.55964e-11 ----------------------------------------------------------------------------------------------------- 5 I 1 9.879283284542831e+00 9.879283284549901e+00 7.06990e-12 5.55644e-12 2 -7.216958690592918e+01 -7.216958690592446e+01 4.71800e-12 2.52385e-11 3 -3.675400725312754e+00 -3.675400725312379e+00 3.75255e-13 5.41300e-12 ----------------------------------------------------------------------------------------------------- 6 I 1 4.131052725484604e+01 4.131052725484044e+01 5.60618e-12 2.43361e-11 2 4.331564266238930e+01 4.331564266239553e+01 6.22435e-12 1.75220e-11 3 -8.961950960371070e+00 -8.961950960370082e+00 9.87654e-13 1.23563e-11 ----------------------------------------------------------------------------------------------------- 7 I 1 2.087077191402674e+00 2.087077191402988e+00 3.13971e-13 9.70157e-12 2 -1.679943634248456e-01 -1.679943634248315e-01 1.40443e-14 3.51816e-12 3 8.357404273639590e+00 8.357404273640173e+00 5.82645e-13 5.36460e-13 ----------------------------------------------------------------------------------------------------- 8 I 1 3.878340292977069e+01 3.878340292976737e+01 3.32534e-12 2.35758e-11 2 -2.329657204618285e+01 -2.329657204618357e+01 7.21201e-13 2.26130e-11 3 -5.785027520531811e+01 -5.785027520531865e+01 5.47118e-13 6.32809e-11 ----------------------------------------------------------------------------------------------------- 9 I 1 -8.798343899836414e+01 -8.798343899836651e+01 2.37321e-12 7.17648e-12 2 4.127775006581391e+00 4.127775006579526e+00 1.86517e-12 3.24096e-12 3 -7.464310496810565e+01 -7.464310496810523e+01 4.12115e-13 1.41824e-11 ----------------------------------------------------------------------------------------------------- 10 I 1 -3.675876898884692e-01 -3.675876898892802e-01 8.10962e-13 5.37465e-12 2 -1.196587966722658e+00 -1.196587966721829e+00 8.28893e-13 8.33533e-12 3 3.409953292954107e+00 3.409953292951626e+00 2.48113e-12 4.24905e-12 ----------------------------------------------------------------------------------------------------- 11 I 1 1.004809176552041e+02 1.004809176551979e+02 6.21014e-12 2.73843e-11 2 1.798370197975644e+01 1.798370197976082e+01 4.38050e-12 1.18305e-11 3 7.159714184683972e+01 7.159714184683924e+01 4.83169e-13 5.68434e-12 ----------------------------------------------------------------------------------------------------- 12 I 1 -3.897535672605557e+00 -3.897535672605065e+00 4.92051e-13 6.61027e-12 2 -1.427038832656139e+00 -1.427038832656251e+00 1.12133e-13 1.65823e-12 3 -5.499970893859762e+00 -5.499970893859512e+00 2.50466e-13 9.01412e-12 ----------------------------------------------------------------------------------------------------- 13 I 1 -1.429419060588300e+00 -1.429419060588914e+00 6.14175e-13 4.53371e-12 2 9.709806089524200e-01 9.709806089528216e-01 4.01568e-13 1.02375e-11 3 2.759631744534816e+00 2.759631744537356e+00 2.54019e-12 1.53824e-11 ----------------------------------------------------------------------------------------------------- 14 I 1 4.123843330163145e+01 4.123843330163184e+01 3.90799e-13 5.30989e-11 2 -1.412262389344891e+00 -1.412262389344811e+00 8.06022e-14 2.15858e-11 3 -5.407447828961935e+01 -5.407447828962084e+01 1.49214e-12 2.30358e-11 ----------------------------------------------------------------------------------------------------- 15 I 1 5.284338478364987e+00 5.284338478365754e+00 7.67386e-13 4.49951e-12 2 -1.266562711101489e+01 -1.266562711101678e+01 1.88827e-12 8.96705e-11 * 3 2.299505215380894e+00 2.299505215382573e+00 1.67910e-12 8.69038e-12 ----------------------------------------------------------------------------------------------------- 16 I 1 -5.647968888734314e+01 -5.647968888733431e+01 8.82494e-12 8.01137e-11 * 2 7.169411630970776e+00 7.169411630967873e+00 2.90346e-12 1.42730e-12 3 4.232933309374838e+01 4.232933309374879e+01 4.05009e-13 2.69509e-11 ----------------------------------------------------------------------------------------------------- 17 I 1 -1.607239028250309e+01 -1.607239028250435e+01 1.25411e-12 1.28004e-11 2 -6.316730116589667e+01 -6.316730116589299e+01 3.67351e-12 7.65965e-11 3 -1.628944284174288e+01 -1.628944284174444e+01 1.56319e-12 9.17666e-12 ----------------------------------------------------------------------------------------------------- 18 I 1 2.958856203234749e+01 2.958856203234757e+01 7.81597e-14 5.16920e-12 2 8.255340186816430e+01 8.255340186817543e+01 1.11271e-11 2.93738e-11 3 1.388139228417147e+02 1.388139228417230e+02 8.29914e-12 9.60370e-11 * ----------------------------------------------------------------------------------------------------- 19 I 1 -4.157908131416048e+01 -4.157908131416415e+01 3.66640e-12 1.84457e-11 2 -4.823490157057066e+01 -4.823490157057618e+01 5.52092e-12 9.34364e-12 3 4.238224639200935e+00 4.238224639197878e+00 3.05622e-12 7.86216e-12 ----------------------------------------------------------------------------------------------------- 20 I 1 -1.137701370311593e+02 -1.137701370311558e+02 3.43903e-12 4.68106e-11 2 -1.135421483878236e+02 -1.135421483878239e+02 2.55795e-13 3.87388e-11 3 4.504640971986317e+01 4.504640971985199e+01 1.11768e-11 1.06077e-10 * ----------------------------------------------------------------------------------------------------- 21 I 1 -1.239705040631994e+01 -1.239705040631953e+01 4.05009e-13 5.38858e-11 2 -1.524048454015470e+01 -1.524048454016121e+01 6.51390e-12 1.07399e-11 3 -3.906420860434453e+01 -3.906420860434596e+01 1.43530e-12 3.70903e-12 ----------------------------------------------------------------------------------------------------- 22 I 1 4.315653603779886e+00 4.315653603780834e+00 9.47686e-13 1.51008e-11 2 -4.884795125783327e+00 -4.884795125781342e+00 1.98508e-12 1.61231e-11 3 -2.688091908087497e+01 -2.688091908087417e+01 7.99361e-13 5.78169e-11 ----------------------------------------------------------------------------------------------------- 23 I 1 2.074834393030906e+01 2.074834393031955e+01 1.04876e-11 9.26903e-12 2 -1.340856600468359e+01 -1.340856600467853e+01 5.05551e-12 1.15747e-11 3 2.954914364702390e+01 2.954914364701909e+01 4.80682e-12 2.35829e-11 ----------------------------------------------------------------------------------------------------- 24 I 1 3.606028849677351e+01 3.606028849677580e+01 2.28795e-12 1.83675e-11 2 6.386593390892956e+01 6.386593390892786e+01 1.70530e-12 1.91207e-11 3 1.342668945007872e+01 1.342668945007689e+01 1.82787e-12 5.21361e-12 ----------------------------------------------------------------------------------------------------- 25 I 1 -5.825672646586143e+01 -5.825672646585919e+01 2.23821e-12 2.19131e-11 2 1.350548204977440e+01 1.350548204977273e+01 1.66978e-12 5.09637e-12 3 -6.238079601527864e+01 -6.238079601527538e+01 3.26139e-12 1.64135e-11 ----------------------------------------------------------------------------------------------------- 26 I 1 2.830614085961893e+01 2.830614085961759e+01 1.33937e-12 7.23333e-12 2 1.803546348921528e+01 1.803546348921196e+01 3.31823e-12 5.09104e-12 3 1.920837278588640e+00 1.920837278590855e+00 2.21512e-12 4.43423e-12 ----------------------------------------------------------------------------------------------------- 27 I 1 1.541485304293390e+02 1.541485304293308e+02 8.15703e-12 1.12863e-10 * 2 1.314784268887982e+02 1.314784268888027e+02 4.51905e-12 6.76437e-12 3 6.342806720157049e+01 6.342806720156893e+01 1.56319e-12 7.84226e-11 ----------------------------------------------------------------------------------------------------- 28 I 1 3.359365758933837e-01 3.359365758935797e-01 1.96010e-13 2.98250e-12 2 -2.376238735946024e+00 -2.376238735941809e+00 4.21485e-12 2.19536e-11 3 -1.065162791788075e-01 -1.065162791798240e-01 1.01648e-12 1.23626e-11 ----------------------------------------------------------------------------------------------------- 29 I 1 -2.763556767973624e+00 -2.763556767978319e+00 4.69536e-12 9.34008e-12 2 4.573850919806527e+01 4.573850919806573e+01 4.54747e-13 5.49250e-12 3 4.798206825658517e+01 4.798206825658376e+01 1.40687e-12 4.46342e-10 * ----------------------------------------------------------------------------------------------------- 30 I 1 2.080085276433023e+01 2.080085276432658e+01 3.64864e-12 1.39195e-11 2 -1.924651239331756e+00 -1.924651239331460e+00 2.95763e-13 5.36660e-12 3 -1.080733618670970e+01 -1.080733618670940e+01 3.09086e-13 1.25340e-11 ----------------------------------------------------------------------------------------------------- 31 I 1 -4.523857204685957e+00 -4.523857204686403e+00 4.46754e-13 1.00808e-12 2 1.511545712924830e+01 1.511545712924765e+01 6.50147e-13 2.11759e-11 3 1.396198416124173e+01 1.396198416124224e+01 5.09814e-13 1.10063e-11 ----------------------------------------------------------------------------------------------------- 32 I 1 -1.976652344003984e+01 -1.976652344004177e+01 1.93268e-12 2.46690e-10 * 2 -3.172308926468960e+00 -3.172308926469421e+00 4.60521e-13 3.85691e-12 3 1.468445205181350e+01 1.468445205181498e+01 1.48148e-12 1.51203e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 9.54294e-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 = In | a0 = 3.90573978424 | (Configuration in file "config-In.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 In 1 9.199122917600603e-01 9.199122917606992e-01 6.38933e-13 8.45946e-12 2 -1.601926715143202e+00 -1.601926715143477e+00 2.75557e-13 8.45768e-12 3 -1.499801246785264e+00 -1.499801246786280e+00 1.01585e-12 4.13003e-13 ----------------------------------------------------------------------------------------------------- 2 In 1 -7.428750138470444e+00 -7.428750138472379e+00 1.93534e-12 8.44746e-12 2 -7.195756829223701e+00 -7.195756829221603e+00 2.09788e-12 5.65770e-12 3 2.394634017778830e+00 2.394634017779513e+00 6.83453e-13 1.29408e-12 ----------------------------------------------------------------------------------------------------- 3 In 1 -7.936929633455137e+00 -7.936929633457009e+00 1.87139e-12 9.50351e-12 2 -6.229512381831848e+00 -6.229512381832549e+00 7.01661e-13 9.55858e-12 3 -2.208831260594355e+01 -2.208831260594020e+01 3.35021e-12 1.68363e-11 ----------------------------------------------------------------------------------------------------- 4 In 1 -9.289551644033608e-01 -9.289551644040929e-01 7.32081e-13 1.91058e-12 2 6.561333373876014e+00 6.561333373877099e+00 1.08535e-12 1.07860e-11 3 -1.328435791954949e+00 -1.328435791953776e+00 1.17306e-12 4.52638e-12 ----------------------------------------------------------------------------------------------------- 5 In 1 -2.520854324623510e+00 -2.520854324623144e+00 3.65930e-13 9.55902e-12 2 9.599751585837183e-01 9.599751585833788e-01 3.39506e-13 6.50213e-12 3 -2.884734233107693e-01 -2.884734233118254e-01 1.05610e-12 5.75012e-12 ----------------------------------------------------------------------------------------------------- 6 In 1 1.702436154201494e+00 1.702436154202147e+00 6.53477e-13 6.64890e-12 2 -4.364780984633509e+00 -4.364780984632922e+00 5.87086e-13 7.03704e-12 3 -4.621315118482076e+00 -4.621315118485958e+00 3.88223e-12 1.60654e-11 ----------------------------------------------------------------------------------------------------- 7 In 1 1.214607585791273e+01 1.214607585791868e+01 5.94902e-12 7.06102e-12 2 -5.762426504079436e+00 -5.762426504079915e+00 4.78728e-13 1.95683e-11 3 -4.940424981645094e+00 -4.940424981645910e+00 8.15348e-13 2.11990e-11 ----------------------------------------------------------------------------------------------------- 8 In 1 -9.888182928787538e+00 -9.888182928784378e+00 3.16014e-12 2.06537e-11 2 2.113733531095294e+00 2.113733531094885e+00 4.09006e-13 7.10276e-12 3 -2.461494675027606e+00 -2.461494675028113e+00 5.06706e-13 1.91211e-11 ----------------------------------------------------------------------------------------------------- 9 In 1 -9.889285207558641e+00 -9.889285207556860e+00 1.78169e-12 1.84688e-11 2 -1.184376806019065e+01 -1.184376806019251e+01 1.85629e-12 4.96847e-12 3 1.085304328994582e-01 1.085304328972654e-01 2.19279e-12 1.40410e-11 ----------------------------------------------------------------------------------------------------- 10 In 1 1.314728383960430e+01 1.314728383960256e+01 1.74083e-12 1.23084e-11 2 8.833727027330379e+00 8.833727027332481e+00 2.10143e-12 7.70228e-12 3 -1.379714438222937e+00 -1.379714438225775e+00 2.83862e-12 6.12859e-11 ----------------------------------------------------------------------------------------------------- 11 In 1 6.969943379194189e+00 6.969943379194342e+00 1.53655e-13 1.37232e-11 2 -1.597637050688732e+01 -1.597637050688384e+01 3.48521e-12 7.16760e-12 3 -2.753813367685387e+01 -2.753813367685145e+01 2.41585e-12 1.68825e-11 ----------------------------------------------------------------------------------------------------- 12 In 1 -9.246471047906901e+00 -9.246471047906596e+00 3.05533e-13 3.06120e-11 2 8.458804062447660e+00 8.458804062447427e+00 2.32703e-13 6.57785e-12 3 -7.331883838038355e+00 -7.331883838035503e+00 2.85194e-12 2.19451e-11 ----------------------------------------------------------------------------------------------------- 13 In 1 5.205003210934671e+00 5.205003210937544e+00 2.87326e-12 2.99494e-12 2 9.748589108290442e+00 9.748589108289979e+00 4.63629e-13 1.73213e-11 3 -1.099733817661988e+00 -1.099733817665880e+00 3.89155e-12 3.57261e-11 ----------------------------------------------------------------------------------------------------- 14 In 1 -1.445016875764436e+00 -1.445016875766174e+00 1.73772e-12 4.59655e-12 2 -1.175690914663612e+00 -1.175690914664333e+00 7.21201e-13 2.91878e-12 3 1.043317444465302e+00 1.043317444466387e+00 1.08491e-12 4.15001e-12 ----------------------------------------------------------------------------------------------------- 15 In 1 5.842583081518976e+00 5.842583081516865e+00 2.11120e-12 1.04423e-11 2 6.855534401246220e+00 6.855534401248605e+00 2.38476e-12 1.36620e-11 3 2.848072862017180e+00 2.848072862015596e+00 1.58362e-12 4.66249e-11 ----------------------------------------------------------------------------------------------------- 16 In 1 1.109779046674069e+01 1.109779046674086e+01 1.66978e-13 5.30243e-12 2 1.656620618585774e+01 1.656620618585875e+01 1.00897e-12 2.02220e-11 3 -1.421926386823475e+01 -1.421926386823818e+01 3.42837e-12 2.73914e-12 ----------------------------------------------------------------------------------------------------- 17 In 1 -9.550303033470415e+00 -9.550303033473018e+00 2.60236e-12 1.97176e-12 2 -9.009171458152309e+00 -9.009171458151769e+00 5.40012e-13 1.65876e-11 3 3.497531064108123e+00 3.497531064108429e+00 3.06422e-13 2.41291e-11 ----------------------------------------------------------------------------------------------------- 18 In 1 2.529730666911007e+00 2.529730666913311e+00 2.30349e-12 1.81632e-11 2 1.920477760856076e+01 1.920477760856006e+01 6.99885e-13 6.13909e-12 3 2.590485914134757e-01 2.590485914148582e-01 1.38245e-12 1.27174e-11 ----------------------------------------------------------------------------------------------------- 19 In 1 -6.709484728620546e+00 -6.709484728627007e+00 6.46061e-12 1.27249e-11 2 -8.028556401021536e+00 -8.028556401018777e+00 2.75868e-12 4.14371e-11 3 1.527096652004117e+01 1.527096652003910e+01 2.06413e-12 1.15564e-10 * ----------------------------------------------------------------------------------------------------- 20 In 1 1.465837122617509e+00 1.465837122617513e+00 4.44089e-15 6.05183e-12 2 2.792216477714671e+00 2.792216477711861e+00 2.80931e-12 4.03966e-11 3 8.203150759276079e-01 8.203150759280898e-01 4.81948e-13 3.47977e-11 ----------------------------------------------------------------------------------------------------- 21 In 1 1.744348366575844e+01 1.744348366575655e+01 1.88649e-12 6.16041e-12 2 -7.678519376061757e+00 -7.678519376059731e+00 2.02593e-12 2.13012e-11 3 1.353675097315017e+01 1.353675097314967e+01 5.00933e-13 2.02700e-11 ----------------------------------------------------------------------------------------------------- 22 In 1 3.722434035772276e+00 3.722434035775605e+00 3.32889e-12 7.69607e-12 2 7.027877857416387e+00 7.027877857409868e+00 6.51923e-12 2.45111e-11 3 -1.251560734170241e+01 -1.251560734169984e+01 2.56151e-12 2.00977e-11 ----------------------------------------------------------------------------------------------------- 23 In 1 -1.565811863194041e+00 -1.565811863194962e+00 9.21041e-13 6.58185e-12 2 -7.954980814302400e+00 -7.954980814303451e+00 1.05160e-12 7.75291e-12 3 6.334880945798513e+00 6.334880945800998e+00 2.48424e-12 6.33715e-12 ----------------------------------------------------------------------------------------------------- 24 In 1 -8.367434856558225e+00 -8.367434856559315e+00 1.09068e-12 1.04290e-11 2 -6.190058011953333e+00 -6.190058011951316e+00 2.01705e-12 2.52545e-11 3 4.049442585672725e+00 4.049442585676882e+00 4.15668e-12 1.26157e-11 ----------------------------------------------------------------------------------------------------- 25 In 1 -2.522697929722678e+01 -2.522697929722747e+01 6.92779e-13 2.16218e-11 2 -1.185550954843567e+01 -1.185550954843608e+01 4.10338e-13 1.13953e-11 3 1.869613293489514e+01 1.869613293489560e+01 4.68958e-13 7.33635e-12 ----------------------------------------------------------------------------------------------------- 26 In 1 1.064401652986407e+01 1.064401652987112e+01 7.05569e-12 8.03979e-12 2 1.598152830423043e+01 1.598152830422951e+01 9.23706e-13 5.20391e-10 * 3 5.945545224301891e+00 5.945545224289579e+00 1.23119e-11 1.73861e-11 ----------------------------------------------------------------------------------------------------- 27 In 1 -9.908235386519216e+00 -9.908235386511279e+00 7.93676e-12 1.93445e-11 2 -1.171716686203814e+01 -1.171716686203899e+01 8.47322e-13 3.46532e-11 3 4.112192052168592e+00 4.112192052172325e+00 3.73213e-12 6.08225e-12 ----------------------------------------------------------------------------------------------------- 28 In 1 -8.403503249694319e+00 -8.403503249696984e+00 2.66454e-12 3.16458e-11 2 3.116537769533360e+00 3.116537769531429e+00 1.93090e-12 2.07598e-11 3 7.675008956712970e+00 7.675008956712736e+00 2.34479e-13 1.91438e-11 ----------------------------------------------------------------------------------------------------- 29 In 1 6.671495843022665e+00 6.671495843030223e+00 7.55751e-12 4.86038e-11 2 -1.918942858273914e+01 -1.918942858273743e+01 1.70530e-12 7.64544e-12 3 1.591285791608232e+00 1.591285791605290e+00 2.94276e-12 1.33151e-11 ----------------------------------------------------------------------------------------------------- 30 In 1 4.209050739312145e+00 4.209050739314287e+00 2.14140e-12 3.38050e-11 2 6.876094897793122e+00 6.876094897795272e+00 2.15028e-12 1.86017e-10 * 3 2.413749861519822e-01 2.413749861494883e-01 2.49389e-12 1.31150e-11 ----------------------------------------------------------------------------------------------------- 31 In 1 7.137059969581347e+00 7.137059969581156e+00 1.90958e-13 5.00133e-12 2 6.259150249658670e+00 6.259150249658964e+00 2.93987e-13 1.05462e-11 3 5.209317157639291e+00 5.209317157640122e+00 8.30447e-13 1.47118e-11 ----------------------------------------------------------------------------------------------------- 32 In 1 8.162060881546966e+00 8.162060881543535e+00 3.43015e-12 7.53264e-11 * 2 1.441753793772270e+01 1.441753793772290e+01 1.95399e-13 2.86082e-11 3 7.678247207112967e+00 7.678247207109087e+00 3.87956e-12 2.89466e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 2.02044e-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 = 3.87823104858 | (Configuration in file "config-Ir.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ir 1 1.666347471559274e+00 1.666347471555224e+00 4.04987e-12 1.33763e-10 2 -7.327265878267167e+00 -7.327265878283089e+00 1.59215e-11 5.46700e-11 3 -6.891249096982778e+00 -6.891249096988478e+00 5.69944e-12 3.18927e-11 ----------------------------------------------------------------------------------------------------- 2 Ir 1 3.873940905259109e+01 3.873940905259433e+01 3.24007e-12 1.71241e-11 2 -5.706899690597131e+01 -5.706899690596805e+01 3.26139e-12 8.21387e-12 3 -6.606247111007077e+00 -6.606247111009207e+00 2.12985e-12 5.17071e-11 ----------------------------------------------------------------------------------------------------- 3 Ir 1 -5.470232588682796e+01 -5.470232588683318e+01 5.21538e-12 1.45015e-10 2 -3.803619534985643e+01 -3.803619534986452e+01 8.08598e-12 5.84421e-11 3 -9.850128758216782e+00 -9.850128758216648e+00 1.33227e-13 6.43077e-11 ----------------------------------------------------------------------------------------------------- 4 Ir 1 -8.798698071693627e+00 -8.798698071699521e+00 5.89395e-12 5.59215e-11 2 5.486359209177719e+01 5.486359209177930e+01 2.10321e-12 2.90638e-09 * 3 -4.298444571013570e+01 -4.298444571012775e+01 7.94387e-12 1.87420e-10 ----------------------------------------------------------------------------------------------------- 5 Ir 1 -2.233987118251073e+01 -2.233987118250658e+01 4.15668e-12 3.95843e-11 2 1.701291413366180e+00 1.701291413358705e+00 7.47491e-12 2.51594e-11 3 -2.569364209688885e+01 -2.569364209688513e+01 3.71969e-12 1.47004e-10 ----------------------------------------------------------------------------------------------------- 6 Ir 1 3.267391090740903e+00 3.267391090708221e+00 3.26814e-11 3.65827e-11 2 5.298703463617823e+01 5.298703463616785e+01 1.03810e-11 1.99179e-10 3 -4.045282884578614e+01 -4.045282884577473e+01 1.14184e-11 6.57963e-11 ----------------------------------------------------------------------------------------------------- 7 Ir 1 2.913118018127503e+01 2.913118018128392e+01 8.88889e-12 5.92344e-11 2 -4.823528603462990e+01 -4.823528603464091e+01 1.10063e-11 1.65493e-10 3 6.288304849138628e+01 6.288304849137292e+01 1.33653e-11 1.06226e-10 ----------------------------------------------------------------------------------------------------- 8 Ir 1 2.563429591375559e+01 2.563429591378367e+01 2.80735e-11 7.88738e-11 2 9.060621302562488e+01 9.060621302562284e+01 2.04636e-12 2.94165e-11 3 -4.963902750545055e+01 -4.963902750539897e+01 5.15783e-11 1.29475e-10 ----------------------------------------------------------------------------------------------------- 9 Ir 1 -8.278472569400238e+01 -8.278472569398834e+01 1.40403e-11 9.44311e-11 2 9.219913821013995e+00 9.219913821010314e+00 3.68061e-12 3.65223e-10 3 -3.175895340587376e+01 -3.175895340587482e+01 1.05160e-12 6.27587e-11 ----------------------------------------------------------------------------------------------------- 10 Ir 1 -1.155252441294211e+01 -1.155252441293366e+01 8.45013e-12 2.71696e-10 2 2.060670626658480e+01 2.060670626658973e+01 4.92761e-12 2.68301e-11 3 -3.302416383355224e+01 -3.302416383356572e+01 1.34719e-11 5.55076e-11 ----------------------------------------------------------------------------------------------------- 11 Ir 1 9.167552940646486e+01 9.167552940644099e+01 2.38742e-11 1.45889e-10 2 -2.450949460410583e+01 -2.450949460410758e+01 1.74794e-12 1.13512e-09 * 3 -4.836007815691051e+01 -4.836007815691504e+01 4.52616e-12 6.09290e-11 ----------------------------------------------------------------------------------------------------- 12 Ir 1 -1.342016931267502e+01 -1.342016931266645e+01 8.56915e-12 5.59286e-11 2 4.028060250632516e+01 4.028060250633516e+01 1.00044e-11 2.54516e-11 3 -2.273628288057011e+00 -2.273628288044238e+00 1.27729e-11 1.51283e-10 ----------------------------------------------------------------------------------------------------- 13 Ir 1 1.519902837432927e+01 1.519902837432253e+01 6.74483e-12 9.25944e-11 2 9.553191870747213e-01 9.553191870607050e-01 1.40163e-11 4.37863e-11 3 5.482718455158652e+00 5.482718455156236e+00 2.41585e-12 4.46798e-11 ----------------------------------------------------------------------------------------------------- 14 Ir 1 -7.130862570531240e+00 -7.130862570533997e+00 2.75779e-12 2.99103e-11 2 -6.808992137125266e+00 -6.808992137132932e+00 7.66676e-12 5.12399e-11 3 6.813354105073740e+00 6.813354105058600e+00 1.51408e-11 7.98517e-11 ----------------------------------------------------------------------------------------------------- 15 Ir 1 5.980480104338672e+01 5.980480104336546e+01 2.12665e-11 7.61844e-11 2 -4.659257700371057e+01 -4.659257700370746e+01 3.10507e-12 1.32999e-10 3 -7.546245962876064e+01 -7.546245962873265e+01 2.79954e-11 9.54117e-11 ----------------------------------------------------------------------------------------------------- 16 Ir 1 1.920606143417540e+01 1.920606143416698e+01 8.42348e-12 2.86420e-11 2 3.266252990897297e+01 3.266252990898239e+01 9.41469e-12 4.18936e-11 3 1.245126597146809e+01 1.245126597145991e+01 8.18190e-12 8.88125e-11 ----------------------------------------------------------------------------------------------------- 17 Ir 1 -2.719542103721234e+01 -2.719542103720412e+01 8.22098e-12 3.69983e-10 2 -1.742027977995376e+02 -1.742027977995650e+02 2.73985e-11 9.87654e-11 3 -5.280819405174235e+01 -5.280819405173978e+01 2.57927e-12 6.70518e-10 * ----------------------------------------------------------------------------------------------------- 18 Ir 1 4.498359329156828e+01 4.498359329156956e+01 1.27898e-12 3.01910e-11 2 3.958653171067073e+01 3.958653171069248e+01 2.17497e-11 9.91136e-11 3 -1.881803649258546e+01 -1.881803649258205e+01 3.40705e-12 8.72085e-11 ----------------------------------------------------------------------------------------------------- 19 Ir 1 2.248657783700172e+01 2.248657783699802e+01 3.69482e-12 8.69704e-12 2 3.123627087271055e+00 3.123627087249117e+00 2.19376e-11 1.28995e-10 3 1.514915936371081e+01 1.514915936371058e+01 2.34479e-13 3.33564e-11 ----------------------------------------------------------------------------------------------------- 20 Ir 1 -2.732339484977175e+01 -2.732339484973782e+01 3.39320e-11 1.32957e-10 2 9.825172418561219e+01 9.825172418560582e+01 6.36646e-12 1.13062e-10 3 8.968467015985316e+01 8.968467015984734e+01 5.81224e-12 1.16074e-10 ----------------------------------------------------------------------------------------------------- 21 Ir 1 9.303750758161103e+00 9.303750758132612e+00 2.84910e-11 2.29520e-10 2 -6.152150618790290e+01 -6.152150618790391e+01 1.00897e-12 2.78476e-10 3 7.122394134589082e+01 7.122394134591211e+01 2.12879e-11 3.20881e-11 ----------------------------------------------------------------------------------------------------- 22 Ir 1 2.050180083377664e+01 2.050180083375092e+01 2.57216e-11 4.53330e-10 * 2 6.413951591794806e+01 6.413951591799540e+01 4.73364e-11 6.16041e-11 3 -7.872975565215096e+01 -7.872975565213768e+01 1.32729e-11 2.05631e-11 ----------------------------------------------------------------------------------------------------- 23 Ir 1 5.484996603369550e+00 5.484996603394146e+00 2.45963e-11 1.17503e-10 2 -6.028460971912157e+01 -6.028460971903887e+01 8.27001e-11 8.98694e-11 3 4.997567307749550e+01 4.997567307747521e+01 2.02860e-11 2.44555e-10 ----------------------------------------------------------------------------------------------------- 24 Ir 1 -4.253259264257139e+01 -4.253259264254662e+01 2.47695e-11 6.24212e-11 2 -2.689001328973580e+01 -2.689001328973540e+01 3.97904e-13 6.22649e-11 3 1.984029269547957e+01 1.984029269548910e+01 9.52838e-12 3.84119e-11 ----------------------------------------------------------------------------------------------------- 25 Ir 1 -1.066248580898391e+02 -1.066248580898267e+02 1.24345e-11 2.50537e-11 2 -6.871004497442085e+01 -6.871004497442519e+01 4.33431e-12 8.08882e-11 3 6.658577986789932e+01 6.658577986791789e+01 1.85736e-11 8.45120e-11 ----------------------------------------------------------------------------------------------------- 26 Ir 1 6.881111933848395e+01 6.881111933846034e+01 2.36042e-11 1.11669e-10 2 5.070296573113255e+01 5.070296573114724e+01 1.46940e-11 9.22626e-10 * 3 -7.946633364551658e+00 -7.946633364544571e+00 7.08678e-12 7.47553e-11 ----------------------------------------------------------------------------------------------------- 27 Ir 1 -4.152359013687156e+01 -4.152359013687040e+01 1.16529e-12 7.11964e-11 2 -1.917250350469899e+01 -1.917250350471545e+01 1.64562e-11 8.09237e-11 3 1.153824667738985e+01 1.153824667737939e+01 1.04592e-11 2.26557e-11 ----------------------------------------------------------------------------------------------------- 28 Ir 1 -1.976675185302227e+01 -1.976675185307981e+01 5.75398e-11 7.36122e-11 2 1.219087530179615e+01 1.219087530177059e+01 2.55564e-11 1.27185e-10 3 3.359010766271430e+01 3.359010766273610e+01 2.17995e-11 3.72680e-11 ----------------------------------------------------------------------------------------------------- 29 Ir 1 -4.269726388007244e+01 -4.269726388004444e+01 2.80025e-11 2.32653e-10 2 -2.290618276872521e+01 -2.290618276871042e+01 1.47971e-11 4.95710e-11 3 6.169354994571990e+01 6.169354994571323e+01 6.67200e-12 1.99236e-11 ----------------------------------------------------------------------------------------------------- 30 Ir 1 3.311483971844562e+00 3.311483971854574e+00 1.00124e-11 2.05569e-11 2 3.038384740619712e+01 3.038384740618775e+01 9.37561e-12 6.10818e-11 3 2.689019798474713e+01 2.689019798473030e+01 1.68363e-11 2.29807e-10 ----------------------------------------------------------------------------------------------------- 31 Ir 1 1.995292003261744e+01 1.995292003255677e+01 6.06697e-11 1.07679e-10 2 3.043612677297101e+01 3.043612677299796e+01 2.69544e-11 8.32436e-11 3 -9.391106708578632e-01 -9.391106708358120e-01 2.20511e-11 4.02176e-11 ----------------------------------------------------------------------------------------------------- 32 Ir 1 2.923276298544269e+01 2.923276298544663e+01 3.94706e-12 1.10017e-10 2 2.956804918729240e+01 2.956804918727850e+01 1.38947e-11 2.01332e-11 3 -1.563423134476767e+00 -1.563423134460388e+00 1.63785e-11 6.47213e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 2.34809e-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 = 5.5835647583 | (Configuration in file "config-K.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 K 1 3.462898038124477e-02 3.462898038102654e-02 2.18228e-13 2.90228e-12 2 -7.596882814191315e-01 -7.596882814181908e-01 9.40692e-13 1.37979e-12 3 -1.308311930702761e+00 -1.308311930702714e+00 4.68514e-14 1.17393e-11 ----------------------------------------------------------------------------------------------------- 2 K 1 -1.643836988727086e+00 -1.643836988727805e+00 7.19647e-13 5.59930e-12 2 -5.906668808687494e+00 -5.906668808688196e+00 7.02549e-13 5.77671e-12 3 -4.594089967301286e+00 -4.594089967300054e+00 1.23279e-12 5.29177e-12 ----------------------------------------------------------------------------------------------------- 3 K 1 3.750177234445744e+00 3.750177234445208e+00 5.36016e-13 5.59242e-12 2 -2.971398140633188e+00 -2.971398140632684e+00 5.03597e-13 5.52669e-12 3 -2.888260466312411e+00 -2.888260466312462e+00 5.06262e-14 8.41505e-12 ----------------------------------------------------------------------------------------------------- 4 K 1 -3.907147570102466e+00 -3.907147570103773e+00 1.30651e-12 1.21338e-11 2 4.009896487553807e+00 4.009896487553616e+00 1.90070e-13 1.01643e-11 3 -1.741400701387298e+00 -1.741400701386421e+00 8.76854e-13 1.20473e-11 ----------------------------------------------------------------------------------------------------- 5 K 1 -1.223044105478074e-01 -1.223044105468510e-01 9.56416e-13 8.39044e-12 2 -3.548120936296088e-01 -3.548120936303323e-01 7.23532e-13 2.15634e-10 * 3 -1.672397893640114e+00 -1.672397893638072e+00 2.04126e-12 1.49052e-11 ----------------------------------------------------------------------------------------------------- 6 K 1 7.950980378162241e+00 7.950980378163244e+00 1.00364e-12 4.16556e-12 2 -7.159922970100523e+00 -7.159922970099355e+00 1.16884e-12 2.28884e-12 3 -4.547923105805861e-01 -4.547923105800770e-01 5.09037e-13 6.63919e-12 ----------------------------------------------------------------------------------------------------- 7 K 1 2.660630475465803e+00 2.660630475465205e+00 5.98188e-13 9.34097e-12 2 -1.308980946858182e+00 -1.308980946857779e+00 4.03011e-13 8.99725e-13 3 -1.572378375537180e+00 -1.572378375535632e+00 1.54765e-12 1.07436e-11 ----------------------------------------------------------------------------------------------------- 8 K 1 -1.745119740374075e+00 -1.745119740369941e+00 4.13380e-12 6.41065e-12 2 -4.474477925379529e+00 -4.474477925376775e+00 2.75424e-12 2.16716e-12 3 3.464490012761782e+00 3.464490012758405e+00 3.37685e-12 1.78546e-11 ----------------------------------------------------------------------------------------------------- 9 K 1 -4.104559931565731e+00 -4.104559931565284e+00 4.47642e-13 3.41061e-12 2 -2.321641618578036e+00 -2.321641618578729e+00 6.93223e-13 6.96954e-12 3 -4.396399358662134e+00 -4.396399358663166e+00 1.03118e-12 2.38209e-12 ----------------------------------------------------------------------------------------------------- 10 K 1 1.888768906467040e+00 1.888768906468174e+00 1.13376e-12 3.96927e-12 2 8.375478336618927e-01 8.375478336613346e-01 5.58109e-13 2.10443e-12 3 -1.634893322177969e+00 -1.634893322176032e+00 1.93734e-12 8.03646e-12 ----------------------------------------------------------------------------------------------------- 11 K 1 2.074265246539091e+00 2.074265246539281e+00 1.90514e-13 3.13349e-12 2 3.383503186770613e+00 3.383503186770866e+00 2.53131e-13 2.99849e-12 3 7.423504413886285e+00 7.423504413885067e+00 1.21769e-12 1.20517e-11 ----------------------------------------------------------------------------------------------------- 12 K 1 -2.018450727916349e+00 -2.018450727914066e+00 2.28351e-12 1.01252e-13 2 2.928484912689896e+00 2.928484912689706e+00 1.89626e-13 9.04254e-12 3 2.921061825582802e+00 2.921061825582536e+00 2.65565e-13 3.10862e-12 ----------------------------------------------------------------------------------------------------- 13 K 1 -8.062256130445279e+00 -8.062256130444988e+00 2.91323e-13 9.72555e-12 2 9.175111885845970e+00 9.175111885846221e+00 2.50466e-13 4.78906e-12 3 -2.257742501003790e+00 -2.257742501000350e+00 3.44036e-12 3.46034e-12 ----------------------------------------------------------------------------------------------------- 14 K 1 1.970663360539449e+00 1.970663360540423e+00 9.73888e-13 1.03642e-11 2 2.629071784235549e+00 2.629071784235333e+00 2.15383e-13 1.71241e-11 3 -1.584385883992928e+00 -1.584385883994153e+00 1.22546e-12 3.18834e-12 ----------------------------------------------------------------------------------------------------- 15 K 1 4.600657364577732e+00 4.600657364577950e+00 2.17604e-13 2.13491e-11 2 2.182114148435099e+00 2.182114148432897e+00 2.20179e-12 1.11156e-11 3 -4.916913914609514e+00 -4.916913914606686e+00 2.82707e-12 2.03837e-11 ----------------------------------------------------------------------------------------------------- 16 K 1 -2.177813710448601e+00 -2.177813710448957e+00 3.56604e-13 8.85025e-12 2 1.048735716603210e+00 1.048735716603940e+00 7.30305e-13 1.26255e-10 * 3 -1.461160705028877e+00 -1.461160705032913e+00 4.03633e-12 1.70468e-11 ----------------------------------------------------------------------------------------------------- 17 K 1 -4.461763292955892e+00 -4.461763292955836e+00 5.59552e-14 2.90301e-11 2 -3.383367980117114e+00 -3.383367980117958e+00 8.43769e-13 1.76081e-11 3 2.485589571957570e+00 2.485589571956902e+00 6.67910e-13 2.26041e-12 ----------------------------------------------------------------------------------------------------- 18 K 1 5.900141459652589e+00 5.900141459651885e+00 7.04325e-13 2.10658e-11 2 5.990789805255324e+00 5.990789805254564e+00 7.60281e-13 3.22542e-11 3 7.737429245759113e-01 7.737429245769027e-01 9.91429e-13 2.83560e-11 ----------------------------------------------------------------------------------------------------- 19 K 1 -4.056242209643369e-01 -4.056242209638902e-01 4.46698e-13 6.06792e-12 2 -3.494103221355537e+00 -3.494103221355535e+00 1.77636e-15 2.43938e-12 3 2.230494608446493e+00 2.230494608445642e+00 8.51763e-13 1.94667e-11 ----------------------------------------------------------------------------------------------------- 20 K 1 -8.587461636579252e-01 -8.587461636590600e-01 1.13476e-12 5.94802e-12 2 -2.227154144298626e-01 -2.227154144266707e-01 3.19197e-12 8.59801e-12 3 5.437549942351482e-01 5.437549942389498e-01 3.80163e-12 7.38387e-12 ----------------------------------------------------------------------------------------------------- 21 K 1 -2.661952914328543e+00 -2.661952914326554e+00 1.98908e-12 1.23346e-11 2 5.119003256750378e-01 5.119003256767810e-01 1.74316e-12 1.33370e-11 3 2.188179371641287e-01 2.188179371614475e-01 2.68122e-12 6.71829e-12 ----------------------------------------------------------------------------------------------------- 22 K 1 7.728231143888115e-01 7.728231143892440e-01 4.32543e-13 4.95770e-12 2 -2.310644712094670e+00 -2.310644712092893e+00 1.77725e-12 3.53975e-11 3 5.051306383638834e+00 5.051306383635517e+00 3.31646e-12 4.82903e-12 ----------------------------------------------------------------------------------------------------- 23 K 1 6.602222462557540e-01 6.602222462552196e-01 5.34350e-13 5.64948e-12 2 4.547526234906969e-01 4.547526234920106e-01 1.31367e-12 3.71880e-11 3 6.567981159013152e-01 6.567981159010478e-01 2.67453e-13 7.41640e-12 ----------------------------------------------------------------------------------------------------- 24 K 1 1.560654900275841e+00 1.560654900275750e+00 9.03722e-14 1.72089e-11 2 1.582989698932156e+00 1.582989698929811e+00 2.34501e-12 4.07785e-12 3 -5.419409257903643e-01 -5.419409257897481e-01 6.16285e-13 6.86506e-12 ----------------------------------------------------------------------------------------------------- 25 K 1 -2.248585246727561e+00 -2.248585246725911e+00 1.65068e-12 1.08149e-11 2 7.973046664330441e-01 7.973046664331338e-01 8.97060e-14 3.96883e-12 3 -2.361706598281500e+00 -2.361706598280815e+00 6.85230e-13 8.27338e-12 ----------------------------------------------------------------------------------------------------- 26 K 1 2.004526271375668e+00 2.004526271376259e+00 5.91083e-13 8.86491e-12 2 4.632102221118165e-01 4.632102221057668e-01 6.04972e-12 7.73637e-12 3 -1.586224997293168e+00 -1.586224997294351e+00 1.18350e-12 5.48273e-12 ----------------------------------------------------------------------------------------------------- 27 K 1 8.400731248262588e+00 8.400731248264554e+00 1.96643e-12 1.52678e-11 2 -6.375241456431301e+00 -6.375241456428252e+00 3.04912e-12 1.13660e-11 3 1.281494562165160e+00 1.281494562167665e+00 2.50555e-12 5.52092e-12 ----------------------------------------------------------------------------------------------------- 28 K 1 -6.771906184674054e+00 -6.771906184673536e+00 5.17808e-13 4.45750e-11 * 2 5.579013576082095e+00 5.579013576081612e+00 4.83169e-13 9.02389e-12 3 2.056845799893207e+00 2.056845799891198e+00 2.00950e-12 1.24842e-11 ----------------------------------------------------------------------------------------------------- 29 K 1 -5.744623156106978e+00 -5.744623156106881e+00 9.68114e-14 7.53442e-12 2 -2.458765857975177e+00 -2.458765857974337e+00 8.39773e-13 4.27303e-12 3 3.322566423899310e+00 3.322566423901239e+00 1.92868e-12 1.73599e-11 ----------------------------------------------------------------------------------------------------- 30 K 1 2.957906648379168e+00 2.957906648379626e+00 4.57856e-13 1.95222e-12 2 3.546585827668253e+00 3.546585827666237e+00 2.01572e-12 1.73710e-11 3 -2.399854569281394e-01 -2.399854569291078e-01 9.68364e-13 6.01605e-12 ----------------------------------------------------------------------------------------------------- 31 K 1 3.954731255209845e+00 3.954731255210658e+00 8.12683e-13 3.82538e-12 2 -4.745275996240998e+00 -4.745275996237880e+00 3.11839e-12 3.54650e-12 3 1.937097301948654e+00 1.937097301946834e+00 1.81943e-12 3.44347e-12 ----------------------------------------------------------------------------------------------------- 32 K 1 -4.207818700835926e+00 -4.207818700836161e+00 2.35367e-13 1.34310e-11 2 3.126692722485887e+00 3.126692722485372e+00 5.15588e-13 1.39826e-11 3 8.454204331734143e-01 8.454204331721883e-01 1.22602e-12 3.80806e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 1.43321e-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 = 3.19061470032 | (Configuration in file "config-Kr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Kr 1 -9.033927512744962e-02 -9.033927512745091e-02 1.29063e-15 6.23390e-14 2 1.255910704337194e-02 1.255910704337059e-02 1.34441e-15 2.10144e-14 3 -6.696673295014061e-02 -6.696673295015634e-02 1.57374e-14 1.13382e-14 ----------------------------------------------------------------------------------------------------- 2 Kr 1 -9.588588874525403e-01 -9.588588874524487e-01 9.15934e-14 2.18381e-13 2 5.298981057926408e-01 5.298981057926604e-01 1.95399e-14 6.65690e-13 3 8.891811544292010e-03 8.891811544285344e-03 6.66654e-15 3.37716e-14 ----------------------------------------------------------------------------------------------------- 3 Kr 1 1.966865033754476e-01 1.966865033754320e-01 1.55986e-14 6.22558e-14 2 2.295109428885560e-03 2.295109428885038e-03 5.22152e-16 1.38578e-14 3 -9.815243844272992e-02 -9.815243844274782e-02 1.79023e-14 1.43358e-13 ----------------------------------------------------------------------------------------------------- 4 Kr 1 -4.294106027354982e-01 -4.294106027355010e-01 2.72005e-15 8.34333e-14 2 -5.261362588106150e-01 -5.261362588105990e-01 1.59872e-14 8.80407e-14 3 -1.744435577690282e-01 -1.744435577690364e-01 8.24341e-15 3.43059e-13 ----------------------------------------------------------------------------------------------------- 5 Kr 1 4.878058541162724e-01 4.878058541162585e-01 1.38778e-14 1.79190e-13 2 -7.657517103054008e-01 -7.657517103053997e-01 1.11022e-15 2.58349e-13 3 -1.512502923222137e-01 -1.512502923221724e-01 4.13558e-14 3.97266e-13 ----------------------------------------------------------------------------------------------------- 6 Kr 1 -1.704606110117654e-02 -1.704606110116274e-02 1.38084e-14 1.29920e-13 2 1.994491248315293e-01 1.994491248315036e-01 2.56184e-14 2.40252e-13 3 -9.724766548638140e-02 -9.724766548638746e-02 6.05072e-15 1.02932e-13 ----------------------------------------------------------------------------------------------------- 7 Kr 1 2.935740397718899e-01 2.935740397719685e-01 7.86038e-14 7.48179e-13 2 -1.657453900143817e-01 -1.657453900143586e-01 2.31482e-14 2.64705e-13 3 2.665014222483894e-01 2.665014222483962e-01 6.82787e-15 6.16729e-14 ----------------------------------------------------------------------------------------------------- 8 Kr 1 4.814458678849470e-01 4.814458678849075e-01 3.95795e-14 4.42307e-12 * 2 -2.501786346662592e+00 -2.501786346662494e+00 9.72555e-14 7.46514e-13 3 -2.287453219568873e+00 -2.287453219568744e+00 1.29230e-13 1.53655e-13 ----------------------------------------------------------------------------------------------------- 9 Kr 1 -2.101089261535134e+00 -2.101089261535055e+00 7.86038e-14 1.59872e-13 2 -1.967312500024660e+00 -1.967312500024619e+00 4.10783e-14 1.39733e-12 * 3 -6.291280428908487e-01 -6.291280428908831e-01 3.44169e-14 1.61093e-13 ----------------------------------------------------------------------------------------------------- 10 Kr 1 2.496880495285871e+00 2.496880495285768e+00 1.03029e-13 2.68674e-13 2 1.965206156223376e+00 1.965206156222886e+00 4.90052e-13 1.30718e-12 * 3 2.063732583826921e-01 2.063732583826856e-01 6.49480e-15 2.17604e-13 ----------------------------------------------------------------------------------------------------- 11 Kr 1 -9.213271958806855e-01 -9.213271958807199e-01 3.44169e-14 5.28910e-13 2 5.127948143774643e-01 5.127948143774768e-01 1.24345e-14 2.90434e-13 3 -7.414518377675104e-01 -7.414518377674831e-01 2.73115e-14 2.37144e-13 ----------------------------------------------------------------------------------------------------- 12 Kr 1 -3.945831257034629e-01 -3.945831257035058e-01 4.29656e-14 1.84297e-13 2 1.381160500963589e-01 1.381160500963762e-01 1.72917e-14 1.68615e-13 3 3.753602522627967e-01 3.753602522627946e-01 2.16493e-15 2.65121e-13 ----------------------------------------------------------------------------------------------------- 13 Kr 1 3.398428967238198e-01 3.398428967238015e-01 1.83742e-14 7.83817e-14 2 2.788356004008800e-01 2.788356004009171e-01 3.71925e-14 5.15366e-13 3 -2.438131279761624e-02 -2.438131279763347e-02 1.72293e-14 1.16979e-13 ----------------------------------------------------------------------------------------------------- 14 Kr 1 -2.138728764841905e-02 -2.138728764840759e-02 1.14596e-14 2.66433e-13 2 -3.051536938755293e-02 -3.051536938752109e-02 3.18426e-14 6.46601e-14 3 1.253655750149516e-02 1.253655750148901e-02 6.14959e-15 1.66596e-13 ----------------------------------------------------------------------------------------------------- 15 Kr 1 8.474898076468125e-02 8.474898076473046e-02 4.92106e-14 6.66273e-14 2 -9.774639197403256e-01 -9.774639197403704e-01 4.47420e-14 9.60232e-13 3 -9.978545662556547e-01 -9.978545662556159e-01 3.88578e-14 2.28817e-13 ----------------------------------------------------------------------------------------------------- 16 Kr 1 -9.493752525905101e-02 -9.493752525904414e-02 6.86950e-15 6.58903e-13 2 6.226865808668042e-02 6.226865808668756e-02 7.14012e-15 4.07036e-13 3 -2.714209440007380e-01 -2.714209440007429e-01 4.94049e-15 1.03473e-13 ----------------------------------------------------------------------------------------------------- 17 Kr 1 -1.324177808059309e-01 -1.324177808059337e-01 2.80331e-15 1.63591e-13 2 3.287914536610224e-02 3.287914536610195e-02 2.91434e-16 9.56735e-14 3 1.936557180546452e-01 1.936557180546272e-01 1.79856e-14 1.00725e-13 ----------------------------------------------------------------------------------------------------- 18 Kr 1 -1.874581809653733e-01 -1.874581809654220e-01 4.87388e-14 1.36668e-13 2 4.905313973387643e-01 4.905313973387188e-01 4.55747e-14 1.42664e-13 3 -5.785576393727390e-01 -5.785576393727003e-01 3.86358e-14 4.00124e-13 ----------------------------------------------------------------------------------------------------- 19 Kr 1 -4.067422525986841e-02 -4.067422525987938e-02 1.09635e-14 7.86662e-14 2 -5.058445318926668e-01 -5.058445318926795e-01 1.27676e-14 1.60871e-13 3 3.956818584005668e-01 3.956818584005011e-01 6.57252e-14 3.67595e-13 ----------------------------------------------------------------------------------------------------- 20 Kr 1 -4.368113427872926e-02 -4.368113427871715e-02 1.21084e-14 2.36824e-14 2 4.267772470552551e-02 4.267772470552719e-02 1.68615e-15 8.28157e-14 3 8.830226190685850e-04 8.830226190388131e-04 2.97720e-14 6.16066e-14 ----------------------------------------------------------------------------------------------------- 21 Kr 1 1.951719125405147e-02 1.951719125404074e-02 1.07345e-14 1.02803e-13 2 -1.342070270422002e-01 -1.342070270422168e-01 1.65146e-14 1.63564e-13 3 1.361093950653376e-01 1.361093950652602e-01 7.73825e-14 2.43500e-13 ----------------------------------------------------------------------------------------------------- 22 Kr 1 5.239375913163927e-02 5.239375913164765e-02 8.38218e-15 2.16605e-13 2 -5.917866260868240e-02 -5.917866260867558e-02 6.82093e-15 8.54386e-14 3 -4.983775575643810e-02 -4.983775575646916e-02 3.10654e-14 2.76473e-13 ----------------------------------------------------------------------------------------------------- 23 Kr 1 3.332432163734075e-01 3.332432163733918e-01 1.57652e-14 3.98459e-13 2 -3.237616638113121e-01 -3.237616638112757e-01 3.63598e-14 6.61138e-14 3 -2.615980495336751e-02 -2.615980495335186e-02 1.56507e-14 4.45408e-14 ----------------------------------------------------------------------------------------------------- 24 Kr 1 -2.605660718250876e-01 -2.605660718250024e-01 8.51541e-14 9.78662e-14 2 3.409289436847542e-01 3.409289436847586e-01 4.32987e-15 5.16809e-14 3 9.729989459754762e-02 9.729989459751823e-02 2.93932e-14 8.11642e-13 ----------------------------------------------------------------------------------------------------- 25 Kr 1 -4.035701660742043e-01 -4.035701660741957e-01 8.65974e-15 1.82909e-13 2 -1.072889931567004e-01 -1.072889931567701e-01 6.97775e-14 1.11092e-13 3 -3.206252865074379e-01 -3.206252865074487e-01 1.08247e-14 6.48925e-14 ----------------------------------------------------------------------------------------------------- 26 Kr 1 3.199142791784614e-02 3.199142791789585e-02 4.97102e-14 1.77781e-13 2 3.003114056971878e-01 3.003114056971827e-01 5.10703e-15 3.28737e-13 3 -1.831025212726373e-01 -1.831025212726486e-01 1.12965e-14 1.69864e-13 ----------------------------------------------------------------------------------------------------- 27 Kr 1 5.021817334943226e-01 5.021817334943062e-01 1.64313e-14 3.79474e-13 2 -4.513474753769236e-01 -4.513474753769074e-01 1.61537e-14 6.46483e-13 3 5.441824124234778e-01 5.441824124233333e-01 1.44440e-13 9.38138e-14 ----------------------------------------------------------------------------------------------------- 28 Kr 1 -2.010479589913386e-01 -2.010479589913327e-01 5.88418e-15 3.55799e-13 2 3.695952283375362e-01 3.695952283375404e-01 4.21885e-15 8.07132e-14 3 2.387725287038261e-01 2.387725287038394e-01 1.32949e-14 6.61748e-13 ----------------------------------------------------------------------------------------------------- 29 Kr 1 9.602860396299547e-01 9.602860396297644e-01 1.90292e-13 3.46279e-13 2 2.300026453193776e+00 2.300026453193693e+00 8.30447e-14 7.90301e-12 * 3 3.179864512224156e+00 3.179864512223988e+00 1.67866e-13 1.60938e-12 * ----------------------------------------------------------------------------------------------------- 30 Kr 1 6.680778537183416e-02 6.680778537184573e-02 1.15741e-14 1.67741e-13 2 8.863971325531180e-01 8.863971325531848e-01 6.67244e-14 1.40543e-12 * 3 1.036069917981403e+00 1.036069917981496e+00 9.37028e-14 1.34759e-12 * ----------------------------------------------------------------------------------------------------- 31 Kr 1 7.825013915384851e-02 7.825013915383912e-02 9.39526e-15 3.78461e-13 2 1.045424075873354e-02 1.045424075872199e-02 1.15515e-14 9.32535e-14 3 1.029834439416502e-02 1.029834439416158e-02 3.43302e-15 1.24636e-13 ----------------------------------------------------------------------------------------------------- 32 Kr 1 -1.272611896058833e-01 -1.272611896058835e-01 2.22045e-16 2.27873e-14 2 4.111545091732954e-02 4.111545091732959e-02 4.85723e-17 1.66832e-13 3 -4.447288289502273e-03 -4.447288289503304e-03 1.03129e-15 2.74753e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 3.37160e-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 = 5.69358253479 | (Configuration in file "config-La.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 La 1 3.072864430290602e+00 3.072864430287662e+00 2.94076e-12 9.19442e-12 2 2.618060667888857e+00 2.618060667890501e+00 1.64402e-12 1.03085e-10 3 2.579533448930390e+00 2.579533448928535e+00 1.85452e-12 1.89884e-11 ----------------------------------------------------------------------------------------------------- 2 La 1 -1.321796026443087e+01 -1.321796026442893e+01 1.93978e-12 3.79146e-11 2 -6.418483657956521e+00 -6.418483657956585e+00 6.39488e-14 1.53495e-11 3 -5.880465443649550e+00 -5.880465443644135e+00 5.41522e-12 8.43947e-12 ----------------------------------------------------------------------------------------------------- 3 La 1 -4.109748101751439e+00 -4.109748101754737e+00 3.29781e-12 4.86899e-12 2 -8.330953197438667e-01 -8.330953197440186e-01 1.51879e-13 1.26504e-11 3 -1.283688530899002e+00 -1.283688530897093e+00 1.90870e-12 3.85862e-11 ----------------------------------------------------------------------------------------------------- 4 La 1 4.512287126267358e+00 4.512287126283687e+00 1.63292e-11 1.82716e-11 2 -8.442811900517452e+00 -8.442811900514286e+00 3.16547e-12 4.51177e-11 3 -6.929746721425461e+00 -6.929746721436101e+00 1.06395e-11 1.37126e-11 ----------------------------------------------------------------------------------------------------- 5 La 1 3.590123177332021e-03 3.590123174388526e-03 2.94349e-12 2.05330e-12 2 -1.008621450161599e+01 -1.008621450162540e+01 9.40759e-12 2.30571e-11 3 -4.132784796356092e+00 -4.132784796361427e+00 5.33440e-12 4.79972e-12 ----------------------------------------------------------------------------------------------------- 6 La 1 6.739817375543035e+00 6.739817375540237e+00 2.79865e-12 2.64171e-11 2 1.708470596638560e+01 1.708470596637905e+01 6.54410e-12 2.02007e-11 3 -1.649721300006888e+01 -1.649721300007344e+01 4.56168e-12 3.22835e-11 ----------------------------------------------------------------------------------------------------- 7 La 1 2.266555834328086e+00 2.266555834318864e+00 9.22196e-12 1.67959e-11 2 -1.296018911092036e+01 -1.296018911092147e+01 1.10667e-12 2.06715e-11 3 1.296965072902442e+01 1.296965072901558e+01 8.84093e-12 5.78524e-11 ----------------------------------------------------------------------------------------------------- 8 La 1 -7.023778780185922e+00 -7.023778780191144e+00 5.22160e-12 1.00604e-11 2 3.163350372837943e+00 3.163350372840709e+00 2.76623e-12 2.63611e-11 3 1.339675756816084e+01 1.339675756816708e+01 6.23857e-12 5.40172e-11 ----------------------------------------------------------------------------------------------------- 9 La 1 -9.074315794509424e+00 -9.074315794517327e+00 7.90301e-12 2.63647e-11 2 -1.179536707424051e+01 -1.179536707424054e+01 3.37508e-14 1.49765e-11 3 -1.916121151289481e+01 -1.916121151289214e+01 2.66098e-12 4.92122e-11 ----------------------------------------------------------------------------------------------------- 10 La 1 -1.550641744159063e+01 -1.550641744159304e+01 2.41407e-12 3.98863e-11 2 2.331919717129639e+01 2.331919717129164e+01 4.74643e-12 5.65947e-12 3 -8.779002113879439e+00 -8.779002113878398e+00 1.04095e-12 3.39355e-11 ----------------------------------------------------------------------------------------------------- 11 La 1 -4.355947765514493e+00 -4.355947765515749e+00 1.25588e-12 1.61302e-11 2 -1.247635370887261e+01 -1.247635370887563e+01 3.01803e-12 5.16991e-11 3 3.192918838272760e+01 3.192918838273294e+01 5.34328e-12 3.82201e-11 ----------------------------------------------------------------------------------------------------- 12 La 1 -6.889704893549926e-01 -6.889704893527954e-01 2.19724e-12 3.51194e-11 2 1.403560757664685e+01 1.403560757663297e+01 1.38822e-11 7.80105e-11 3 1.082761506138060e+01 1.082761506138192e+01 1.32161e-12 7.36055e-10 * ----------------------------------------------------------------------------------------------------- 13 La 1 7.627171100834856e+00 7.627171100841958e+00 7.10187e-12 2.11990e-11 2 -3.299677213593875e+01 -3.299677213592025e+01 1.84954e-11 6.56826e-11 3 -2.516959988444264e+01 -2.516959988444609e+01 3.44968e-12 9.34897e-11 ----------------------------------------------------------------------------------------------------- 14 La 1 2.390348346854978e+01 2.390348346855255e+01 2.77112e-12 1.72449e-11 2 3.554068794691192e+01 3.554068794689272e+01 1.91918e-11 6.50928e-11 3 -3.922322095583360e+01 -3.922322095582323e+01 1.03739e-11 1.10155e-10 ----------------------------------------------------------------------------------------------------- 15 La 1 2.740899879347226e+01 2.740899879347079e+01 1.46372e-12 1.35181e-11 2 -4.784318052504094e+01 -4.784318052503212e+01 8.82494e-12 8.27143e-11 3 2.673081875305506e+01 2.673081875307148e+01 1.64206e-11 1.15410e-10 ----------------------------------------------------------------------------------------------------- 16 La 1 -2.838471268435816e+01 -2.838471268434965e+01 8.50164e-12 8.44338e-11 2 3.420987888737751e+01 3.420987888737255e+01 4.95959e-12 6.67626e-11 3 2.267712604521597e+01 2.267712604520431e+01 1.16600e-11 1.50244e-11 ----------------------------------------------------------------------------------------------------- 17 La 1 2.337167447508532e+00 2.337167447498562e+00 9.97069e-12 4.37805e-11 2 -2.384799223526877e+00 -2.384799223525143e+00 1.73417e-12 7.33684e-11 3 -2.103076765511063e+00 -2.103076765505169e+00 5.89395e-12 1.41971e-11 ----------------------------------------------------------------------------------------------------- 18 La 1 -1.331081397416186e+01 -1.331081397419925e+01 3.73870e-11 4.52829e-11 2 7.112110820178800e+00 7.112110820186313e+00 7.51310e-12 6.73417e-12 3 -2.143758456278904e+01 -2.143758456280114e+01 1.20970e-11 3.80425e-11 ----------------------------------------------------------------------------------------------------- 19 La 1 -4.744765759611749e+00 -4.744765759609781e+00 1.96820e-12 1.22871e-11 2 -6.918929002289060e+00 -6.918929002266053e+00 2.30074e-11 6.25793e-11 3 4.306151995809580e+00 4.306151995811267e+00 1.68665e-12 1.44418e-11 ----------------------------------------------------------------------------------------------------- 20 La 1 -5.706144520262901e+00 -5.706144520273843e+00 1.09415e-11 1.82589e-10 2 -1.516528122304043e+01 -1.516528122305026e+01 9.83036e-12 4.97575e-11 3 1.302203028436487e+01 1.302203028436265e+01 2.21867e-12 3.29159e-11 ----------------------------------------------------------------------------------------------------- 21 La 1 -4.020471820453209e-01 -4.020471820398379e-01 5.48295e-12 6.56535e-11 2 3.217612511891424e+00 3.217612511889767e+00 1.65734e-12 3.63967e-11 3 -6.167491243500038e+00 -6.167491243525797e+00 2.57590e-11 7.56337e-11 ----------------------------------------------------------------------------------------------------- 22 La 1 2.000514211232531e-01 2.000514211181584e-01 5.09476e-12 1.54693e-11 2 -3.684376380101520e+00 -3.684376380094827e+00 6.69331e-12 1.83609e-11 3 4.663514483271371e+00 4.663514483287434e+00 1.60636e-11 1.42002e-11 ----------------------------------------------------------------------------------------------------- 23 La 1 7.954572291069888e-01 7.954572291046373e-01 2.35145e-12 3.70438e-11 2 3.220625281396478e+00 3.220625281398972e+00 2.49356e-12 1.17638e-10 3 9.608217076061184e-01 9.608217076080608e-01 1.94245e-12 1.43224e-11 ----------------------------------------------------------------------------------------------------- 24 La 1 2.114298503747594e+01 2.114298503747133e+01 4.61142e-12 2.19913e-12 2 -5.848495204930509e-01 -5.848495204841876e-01 8.86335e-12 4.56423e-11 3 1.460933063626148e+01 1.460933063626257e+01 1.08891e-12 6.06519e-11 ----------------------------------------------------------------------------------------------------- 25 La 1 -5.253067625657312e+00 -5.253067625655539e+00 1.77369e-12 1.35136e-11 2 1.590874187875800e+01 1.590874187876406e+01 6.05738e-12 2.78177e-11 3 -1.105573570139389e+01 -1.105573570140559e+01 1.17044e-11 5.16742e-11 ----------------------------------------------------------------------------------------------------- 26 La 1 -1.968834552176282e+01 -1.968834552175726e+01 5.55644e-12 6.29292e-11 2 1.628027555389652e+01 1.628027555390969e+01 1.31628e-11 9.49676e-11 3 -3.440534752641405e+01 -3.440534752640789e+01 6.15330e-12 1.20224e-11 ----------------------------------------------------------------------------------------------------- 27 La 1 1.284038985446776e+01 1.284038985448369e+01 1.59357e-11 3.98508e-11 2 -5.820399983317811e+00 -5.820399983334635e+00 1.68239e-11 7.96678e-11 3 2.165222256125906e+01 2.165222256125872e+01 3.41061e-13 4.51195e-11 ----------------------------------------------------------------------------------------------------- 28 La 1 -4.341814484722023e+00 -4.341814484728282e+00 6.25899e-12 1.58114e-11 2 2.690885904058419e+00 2.690885904054348e+00 4.07185e-12 1.68470e-11 3 1.207948412573388e+00 1.207948412572467e+00 9.21263e-13 3.64917e-11 ----------------------------------------------------------------------------------------------------- 29 La 1 -7.803292255704452e+00 -7.803292255699041e+00 5.41167e-12 3.03304e-11 2 -2.478338695638488e+01 -2.478338695639037e+01 5.48184e-12 2.26272e-11 3 -2.431125957690766e+01 -2.431125957690434e+01 3.31823e-12 6.37677e-11 ----------------------------------------------------------------------------------------------------- 30 La 1 8.357627992266284e+00 8.357627992256287e+00 9.99734e-12 2.62119e-11 2 1.372242648891124e+01 1.372242648891768e+01 6.43752e-12 7.00151e-11 3 3.876731201881024e+00 3.876731201876714e+00 4.30989e-12 3.46225e-11 ----------------------------------------------------------------------------------------------------- 31 La 1 4.279156788555229e+00 4.279156788551312e+00 3.91687e-12 8.20606e-11 2 -4.511765675651648e+00 -4.511765675657431e+00 5.78293e-12 2.44045e-11 3 9.502691309120774e+00 9.502691309109890e+00 1.08837e-11 2.78160e-11 ----------------------------------------------------------------------------------------------------- 32 La 1 1.812453862265707e+01 1.812453862265810e+01 1.02673e-12 5.16671e-11 2 1.558208887121632e+01 1.558208887121668e+01 3.57048e-13 5.54543e-11 3 3.162529575532267e+01 3.162529575535674e+01 3.40670e-11 6.43325e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 1: |F_model - F_numer| error = ----------------------- = 8.19887e-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 = 3.52066898346 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -1.103433878383734e+01 -1.103433878383758e+01 2.38032e-13 4.83347e-12 2 -1.198670418767010e+01 -1.198670418766901e+01 1.08713e-12 5.68434e-12 3 -1.140408502991018e+00 -1.140408502991149e+00 1.31006e-13 2.32792e-12 ----------------------------------------------------------------------------------------------------- 2 Li 1 1.910231746526150e+01 1.910231746526269e+01 1.19016e-12 2.08900e-12 2 7.906522352332014e+00 7.906522352332678e+00 6.63469e-13 8.70948e-12 3 -2.620612417101994e-02 -2.620612417063221e-02 3.87732e-13 1.32352e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 -3.098554973688067e+01 -3.098554973688181e+01 1.13332e-12 2.13944e-11 2 -5.892595987319678e-01 -5.892595987307567e-01 1.21103e-12 1.85447e-11 3 3.696236965393417e+01 3.696236965393480e+01 6.32383e-13 8.93863e-12 ----------------------------------------------------------------------------------------------------- 4 Li 1 2.638286815058351e+00 2.638286815060059e+00 1.70841e-12 6.65690e-12 2 -5.569642836651930e+00 -5.569642836644972e+00 6.95799e-12 7.26175e-12 3 5.413546659430648e+00 5.413546659428931e+00 1.71685e-12 2.15641e-11 ----------------------------------------------------------------------------------------------------- 5 Li 1 1.554134934401572e+01 1.554134934401244e+01 3.27560e-12 1.58273e-11 2 -8.821262585913679e+00 -8.821262585914923e+00 1.24345e-12 3.26512e-11 3 -4.652959753174863e+01 -4.652959753174698e+01 1.64846e-12 8.53362e-12 ----------------------------------------------------------------------------------------------------- 6 Li 1 8.307221725628690e+00 8.307221725626476e+00 2.21334e-12 1.65326e-11 2 2.270885929969911e+00 2.270885929970281e+00 3.69926e-13 4.17044e-12 3 -2.192182040267453e+01 -2.192182040267512e+01 5.89750e-13 9.70957e-12 ----------------------------------------------------------------------------------------------------- 7 Li 1 4.722799647996214e+01 4.722799647995215e+01 9.99023e-12 2.22755e-11 2 -3.679637959734676e+01 -3.679637959734993e+01 3.16902e-12 1.30242e-11 3 1.254623413304683e+01 1.254623413304949e+01 2.66098e-12 1.34595e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -3.660776152137439e+01 -3.660776152137423e+01 1.63425e-13 4.04583e-11 2 4.883379965186925e+01 4.883379965185311e+01 1.61364e-11 2.49472e-11 3 3.680230506823116e+00 3.680230506817786e+00 5.32951e-12 1.08415e-11 ----------------------------------------------------------------------------------------------------- 9 Li 1 -1.140840849474216e+01 -1.140840849474192e+01 2.43361e-13 1.22036e-12 2 1.513010935123572e+01 1.513010935123970e+01 3.97549e-12 1.40385e-11 3 -4.796767023479776e+00 -4.796767023482485e+00 2.70894e-12 1.37215e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 -3.581092603331540e+01 -3.581092603332125e+01 5.85487e-12 8.21387e-12 2 5.012471365757339e+01 5.012471365756844e+01 4.95959e-12 1.42393e-11 3 -2.055177091055085e+01 -2.055177091054849e+01 2.35545e-12 1.14255e-11 ----------------------------------------------------------------------------------------------------- 11 Li 1 -7.506333082370877e+00 -7.506333082368050e+00 2.82707e-12 1.33396e-11 2 -3.071277928704502e+01 -3.071277928704685e+01 1.82254e-12 5.88045e-11 3 2.278714857211110e+01 2.278714857210999e+01 1.10489e-12 3.91047e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 -1.204491598675343e+01 -1.204491598674866e+01 4.76597e-12 4.63629e-12 2 3.910114286734215e+00 3.910114286729272e+00 4.94360e-12 6.18350e-12 3 -1.716181983181461e+01 -1.716181983181282e+01 1.79412e-12 7.20846e-12 ----------------------------------------------------------------------------------------------------- 13 Li 1 2.982392991893973e+01 2.982392991893897e+01 7.56728e-13 2.02611e-11 2 -3.849159142709222e+01 -3.849159142709354e+01 1.31450e-12 4.80327e-12 3 -1.580578995513001e+01 -1.580578995513408e+01 4.07319e-12 6.30784e-12 ----------------------------------------------------------------------------------------------------- 14 Li 1 5.510630623727322e+01 5.510630623726845e+01 4.76774e-12 1.41682e-11 2 1.315589684073243e+01 1.315589684072438e+01 8.05578e-12 2.96652e-11 3 -6.121191767934221e+01 -6.121191767932572e+01 1.64988e-11 3.67706e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 2.055653818078921e+01 2.055653818078579e+01 3.42837e-12 3.75984e-11 2 -1.889395532076921e+01 -1.889395532076579e+01 3.42482e-12 2.95941e-12 3 1.203585937719246e+01 1.203585937719112e+01 1.34293e-12 1.56106e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -6.510412015546171e+01 -6.510412015546785e+01 6.13909e-12 2.16573e-11 2 2.342964652830413e+01 2.342964652829935e+01 4.77840e-12 8.50662e-11 3 6.709187589649926e+01 6.709187589649662e+01 2.64322e-12 3.24860e-11 ----------------------------------------------------------------------------------------------------- 17 Li 1 -3.645611367744297e+00 -3.645611367740093e+00 4.20464e-12 9.22196e-12 2 -1.332369293148284e+01 -1.332369293148284e+01 7.10543e-15 2.86242e-11 3 -2.062794343168348e+01 -2.062794343168137e+01 2.10321e-12 1.42506e-10 * ----------------------------------------------------------------------------------------------------- 18 Li 1 -3.075050662943676e+01 -3.075050662943169e+01 5.06617e-12 4.61213e-11 2 -3.813395389071380e+01 -3.813395389071366e+01 1.49214e-13 1.63354e-11 3 -6.591027187869000e+01 -6.591027187869028e+01 2.84217e-13 3.19460e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 1.884661858481158e+01 1.884661858480811e+01 3.47455e-12 3.97904e-12 2 -1.232388270829528e+01 -1.232388270829517e+01 1.10134e-13 1.99130e-11 3 5.295596015154284e+00 5.295596015152146e+00 2.13785e-12 1.78240e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 -1.238554606790195e+01 -1.238554606790123e+01 7.12319e-13 2.82103e-11 2 2.502528462981338e+01 2.502528462981276e+01 6.18172e-13 3.19780e-11 3 1.441217808277551e+01 1.441217808278006e+01 4.54570e-12 1.72715e-11 ----------------------------------------------------------------------------------------------------- 21 Li 1 -1.059229542499799e+01 -1.059229542499804e+01 4.79616e-14 8.96883e-12 2 -1.661578490452714e+01 -1.661578490452301e+01 4.13181e-12 1.98170e-11 3 8.338164062767307e+00 8.338164062766561e+00 7.46070e-13 9.99734e-12 ----------------------------------------------------------------------------------------------------- 22 Li 1 4.242097983664792e+01 4.242097983664804e+01 1.20792e-13 3.21450e-11 2 -5.155564053035741e+01 -5.155564053036660e+01 9.18732e-12 4.78835e-11 3 -1.588672267795329e+01 -1.588672267795349e+01 1.93623e-13 2.48033e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 2.583046751928034e+00 2.583046751928171e+00 1.36779e-13 2.09142e-10 * 2 -3.711954257455375e-01 -3.711954257516625e-01 6.12493e-12 1.26103e-11 3 5.625965894607051e+00 5.625965894609711e+00 2.66009e-12 2.20295e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 2.885427927740947e+01 2.885427927740581e+01 3.66995e-12 1.13545e-11 2 -1.988763368834555e+01 -1.988763368835282e+01 7.26885e-12 2.70823e-11 3 5.340930266685268e+01 5.340930266684424e+01 8.44125e-12 3.24718e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -7.786019733744997e+01 -7.786019733744934e+01 6.39488e-13 1.97531e-11 2 -3.099751939825672e+01 -3.099751939825639e+01 3.30402e-13 1.94618e-11 3 -5.349157248024370e+01 -5.349157248024208e+01 1.62004e-12 9.27827e-11 * ----------------------------------------------------------------------------------------------------- 26 Li 1 4.183620814260592e+01 4.183620814260213e+01 3.78719e-12 7.56017e-12 2 3.356079568765727e+01 3.356079568765769e+01 4.26326e-13 3.47242e-11 3 3.085598542358356e+00 3.085598542358832e+00 4.76508e-13 4.22107e-12 ----------------------------------------------------------------------------------------------------- 27 Li 1 4.466795594201056e+01 4.466795594200466e+01 5.90461e-12 1.16529e-11 2 2.556267347625457e+01 2.556267347625361e+01 9.55680e-13 2.82263e-11 3 8.415349759200079e+01 8.415349759200801e+01 7.21911e-12 4.67537e-12 ----------------------------------------------------------------------------------------------------- 28 Li 1 -7.043614631145783e+00 -7.043614631143519e+00 2.26308e-12 3.19451e-11 2 9.354330428365348e+00 9.354330428364985e+00 3.62377e-13 2.47784e-11 3 1.401119688236341e+01 1.401119688236223e+01 1.18128e-12 2.06430e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -3.072432658363379e+01 -3.072432658362834e+01 5.45697e-12 1.27010e-11 2 5.354058118803334e+01 5.354058118803344e+01 9.94760e-14 4.04725e-11 3 -2.593491519859893e+01 -2.593491519859224e+01 6.68976e-12 6.04885e-11 ----------------------------------------------------------------------------------------------------- 30 Li 1 -5.704622836880466e-01 -5.704622836882277e-01 1.81077e-13 1.59941e-11 2 8.907882047577388e+00 8.907882047575910e+00 1.47793e-12 3.60423e-12 3 -7.525264754550768e+00 -7.525264754548982e+00 1.78613e-12 1.69456e-11 ----------------------------------------------------------------------------------------------------- 31 Li 1 6.961823184896564e+00 6.961823184896800e+00 2.36255e-13 4.38316e-12 2 1.630718884996304e+01 1.630718884996653e+01 3.48876e-12 7.55662e-12 3 3.017586965854164e+01 3.017586965854467e+01 3.03046e-12 2.25207e-11 ----------------------------------------------------------------------------------------------------- 32 Li 1 -3.999437665040581e-01 -3.999437665096053e-01 5.54728e-12 6.59006e-12 2 -1.949546587470216e+00 -1.949546587471371e+00 1.15485e-12 4.33391e-11 3 -5.018458128357480e-01 -5.018458128373190e-01 1.57097e-12 1.89835e-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 dicontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 1.65006e-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 = 4.42833709717 | (Configuration in file "config-Lr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lr 1 -8.819812028117273e+00 -8.819812028117433e+00 1.59872e-13 1.86056e-11 2 -1.779390058888083e+01 -1.779390058888051e+01 3.16192e-13 7.28306e-12 3 -4.456656942769108e+00 -4.456656942769599e+00 4.91163e-13 1.49525e-11 ----------------------------------------------------------------------------------------------------- 2 Lr 1 6.494252564847686e+00 6.494252564848921e+00 1.23457e-12 1.29026e-11 2 2.234577972689583e+01 2.234577972689426e+01 1.57030e-12 2.27374e-12 3 -4.398574453636554e+00 -4.398574453637686e+00 1.13154e-12 4.76330e-12 ----------------------------------------------------------------------------------------------------- 3 Lr 1 -1.787458321095044e+01 -1.787458321095436e+01 3.92220e-12 3.92930e-12 2 -5.819759170141525e+00 -5.819759170139680e+00 1.84475e-12 7.58416e-12 3 -5.627099805785151e+00 -5.627099805783208e+00 1.94333e-12 2.87947e-12 ----------------------------------------------------------------------------------------------------- 4 Lr 1 -4.627351582394350e+00 -4.627351582394845e+00 4.95604e-13 7.72360e-12 2 8.242421563520365e+00 8.242421563521310e+00 9.45022e-13 3.79412e-11 3 1.064964837466413e+01 1.064964837466297e+01 1.16174e-12 2.33040e-11 ----------------------------------------------------------------------------------------------------- 5 Lr 1 1.262625378740857e+01 1.262625378741017e+01 1.59694e-12 3.32179e-13 2 -6.945842557446328e+00 -6.945842557444463e+00 1.86517e-12 8.02380e-12 3 -3.854252256988301e+00 -3.854252256989375e+00 1.07425e-12 1.13110e-11 ----------------------------------------------------------------------------------------------------- 6 Lr 1 -2.555654061582785e+00 -2.555654061579585e+00 3.20011e-12 1.74953e-11 2 -1.800606206896749e+01 -1.800606206896344e+01 4.05009e-12 1.87406e-11 3 -1.771744875987986e+01 -1.771744875987745e+01 2.40874e-12 1.25127e-11 ----------------------------------------------------------------------------------------------------- 7 Lr 1 -1.145120507645349e+00 -1.145120507647432e+00 2.08278e-12 1.67817e-11 2 2.468248543840196e+00 2.468248543836053e+00 4.14380e-12 6.03162e-12 3 -1.872010005120389e+00 -1.872010005113281e+00 7.10809e-12 1.34350e-11 ----------------------------------------------------------------------------------------------------- 8 Lr 1 6.364292104044360e+00 6.364292104039993e+00 4.36629e-12 2.17986e-11 2 -4.739443820712731e+00 -4.739443820712560e+00 1.71418e-13 3.08820e-12 3 -1.029230895698348e+00 -1.029230895697503e+00 8.45324e-13 2.20139e-11 ----------------------------------------------------------------------------------------------------- 9 Lr 1 -1.006712470346383e+00 -1.006712470348667e+00 2.28328e-12 1.38760e-11 2 -1.753722336167046e+01 -1.753722336167015e+01 3.09086e-13 8.67928e-12 3 -1.881808936274361e+01 -1.881808936274250e+01 1.10845e-12 1.07434e-11 ----------------------------------------------------------------------------------------------------- 10 Lr 1 -1.568083583731349e+01 -1.568083583731153e+01 1.95399e-12 6.83009e-11 2 1.428926113744067e+01 1.428926113744594e+01 5.27045e-12 2.22933e-11 3 -9.469676990405693e+00 -9.469676990408118e+00 2.42473e-12 2.56808e-11 ----------------------------------------------------------------------------------------------------- 11 Lr 1 6.788374632611208e+00 6.788374632603010e+00 8.19789e-12 1.46860e-11 2 -3.500648324831624e+01 -3.500648324831164e+01 4.60432e-12 3.70335e-11 3 -3.056517490711061e+01 -3.056517490710865e+01 1.96465e-12 3.33884e-11 ----------------------------------------------------------------------------------------------------- 12 Lr 1 -1.160944052527656e+01 -1.160944052527528e+01 1.28431e-12 2.00764e-11 2 1.943341917544923e+01 1.943341917545368e+01 4.44089e-12 1.48574e-11 3 1.279983078569778e+01 1.279983078569404e+01 3.74456e-12 5.20792e-11 ----------------------------------------------------------------------------------------------------- 13 Lr 1 7.799101542948396e+00 7.799101542945514e+00 2.88214e-12 2.23972e-11 2 -1.135325320624269e+01 -1.135325320624608e+01 3.39284e-12 4.61675e-12 3 -4.248900464741226e+00 -4.248900464746077e+00 4.85123e-12 4.65095e-11 ----------------------------------------------------------------------------------------------------- 14 Lr 1 2.479474988869220e+00 2.479474988869881e+00 6.61249e-13 1.11520e-11 2 3.504185810095740e+00 3.504185810098698e+00 2.95763e-12 2.26827e-11 3 -3.487421839670196e+00 -3.487421839664387e+00 5.80958e-12 2.76690e-11 ----------------------------------------------------------------------------------------------------- 15 Lr 1 4.641215540553004e-01 4.641215540562924e-01 9.91984e-13 4.55203e-11 2 1.693062570649640e+01 1.693062570649187e+01 4.52260e-12 2.54374e-12 3 2.373074346086530e+01 2.373074346086375e+01 1.54898e-12 4.65228e-11 ----------------------------------------------------------------------------------------------------- 16 Lr 1 1.004380575855220e+01 1.004380575855250e+01 2.93099e-13 1.94600e-11 2 1.220756351812021e+00 1.220756351810211e+00 1.81055e-12 5.51670e-12 3 1.173240998608659e+01 1.173240998608872e+01 2.12808e-12 4.99103e-11 ----------------------------------------------------------------------------------------------------- 17 Lr 1 2.335351274026322e+00 2.335351274022031e+00 4.29079e-12 6.23244e-11 2 1.799759193959427e+00 1.799759193972065e+00 1.26383e-11 1.64815e-11 3 -9.670338512513150e-01 -9.670338512518111e-01 4.96048e-13 1.39394e-11 ----------------------------------------------------------------------------------------------------- 18 Lr 1 1.383017317040174e+01 1.383017317039887e+01 2.87059e-12 2.05720e-11 2 -1.548618948825064e+01 -1.548618948824820e+01 2.43894e-12 3.47384e-11 3 6.917749356210586e+00 6.917749356211189e+00 6.03073e-13 2.55636e-11 ----------------------------------------------------------------------------------------------------- 19 Lr 1 -1.438108999615384e+00 -1.438108999611019e+00 4.36540e-12 2.76779e-12 2 1.133899218823638e+00 1.133899218824548e+00 9.10161e-13 5.68989e-12 3 -2.120465893933439e+00 -2.120465893931503e+00 1.93623e-12 1.33933e-11 ----------------------------------------------------------------------------------------------------- 20 Lr 1 1.017699484571472e+00 1.017699484572189e+00 7.17204e-13 1.42211e-11 2 -7.399290444725930e+00 -7.399290444714284e+00 1.16467e-11 5.52607e-11 3 8.135561807909539e+00 8.135561807910596e+00 1.05693e-12 9.08962e-12 ----------------------------------------------------------------------------------------------------- 21 Lr 1 8.062730951934087e+00 8.062730951933334e+00 7.53175e-13 4.60751e-11 2 -3.344309401535903e+00 -3.344309401539826e+00 3.92353e-12 2.02274e-11 3 1.152079232802067e+01 1.152079232802010e+01 5.73763e-13 3.31095e-11 ----------------------------------------------------------------------------------------------------- 22 Lr 1 7.737819523827345e+00 7.737819523824950e+00 2.39542e-12 8.21565e-12 2 -5.061345692090629e+00 -5.061345692096145e+00 5.51559e-12 4.10720e-11 3 -3.229405442288729e+00 -3.229405442291307e+00 2.57794e-12 1.80060e-11 ----------------------------------------------------------------------------------------------------- 23 Lr 1 1.448629904649124e+00 1.448629904649551e+00 4.27214e-13 2.37226e-11 2 -1.462494838078198e+00 -1.462494838071685e+00 6.51323e-12 4.28260e-11 3 -1.298169285369713e+00 -1.298169285373297e+00 3.58380e-12 3.53650e-12 ----------------------------------------------------------------------------------------------------- 24 Lr 1 -6.794743354107712e+00 -6.794743354101967e+00 5.74563e-12 6.69687e-13 2 2.882162699564882e+00 2.882162699564259e+00 6.23057e-13 1.72644e-11 3 2.495392308402820e+00 2.495392308405552e+00 2.73204e-12 7.20535e-12 ----------------------------------------------------------------------------------------------------- 25 Lr 1 -1.840562448497529e+01 -1.840562448496625e+01 9.03810e-12 3.49196e-11 2 1.295677034156659e+01 1.295677034156463e+01 1.96820e-12 7.32037e-12 3 -1.206212986582351e+01 -1.206212986582379e+01 2.80664e-13 4.12719e-11 ----------------------------------------------------------------------------------------------------- 26 Lr 1 9.256466050383573e+00 9.256466050377529e+00 6.04317e-12 5.74314e-11 2 3.477038524061606e+01 3.477038524060868e+01 7.37543e-12 7.75557e-11 3 2.516768378319314e+01 2.516768378319340e+01 2.59348e-13 1.83071e-11 ----------------------------------------------------------------------------------------------------- 27 Lr 1 7.376545859573488e+00 7.376545859570351e+00 3.13705e-12 3.22586e-11 2 -2.498790972843120e+01 -2.498790972843113e+01 7.46070e-14 2.66489e-11 3 7.674108356679501e+00 7.674108356680533e+00 1.03206e-12 1.67439e-11 ----------------------------------------------------------------------------------------------------- 28 Lr 1 -1.708441887247930e+01 -1.708441887248143e+01 2.12097e-12 7.94849e-11 2 1.456921193067391e+01 1.456921193067548e+01 1.57030e-12 2.17479e-11 3 8.311474273983833e+00 8.311474273973735e+00 1.00986e-11 1.89218e-11 ----------------------------------------------------------------------------------------------------- 29 Lr 1 -1.580898383731400e+01 -1.580898383731194e+01 2.06413e-12 2.68638e-11 2 8.125535935634476e+00 8.125535935636165e+00 1.68932e-12 5.37170e-12 3 -1.525713718136527e+01 -1.525713718136245e+01 2.81730e-12 5.58646e-11 ----------------------------------------------------------------------------------------------------- 30 Lr 1 -2.804317625861570e+00 -2.804317625857479e+00 4.09139e-12 1.84039e-11 2 -2.951111158388146e+00 -2.951111158389118e+00 9.72111e-13 1.17999e-11 3 -3.745648382144054e-01 -3.745648382147174e-01 3.11973e-13 1.74484e-11 ----------------------------------------------------------------------------------------------------- 31 Lr 1 1.323448957309898e+01 1.323448957310203e+01 3.04290e-12 3.71241e-11 2 5.650626458068149e+00 5.650626458069159e+00 1.01075e-12 3.36531e-12 3 1.301296318450834e+01 1.301296318451103e+01 2.69829e-12 3.39568e-11 ----------------------------------------------------------------------------------------------------- 32 Lr 1 8.296124672176811e+00 8.296124672175491e+00 1.31983e-12 9.25660e-12 2 7.571569739421366e+00 7.571569739417338e+00 4.02789e-12 1.03079e-10 3 -1.294914963426782e+00 -1.294914963424236e+00 2.54574e-12 9.07519e-12 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 7.02224e-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 = Lu | a0 = 5.14347743988 | (Configuration in file "config-Lu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lu 1 1.276999751651799e+00 1.276999751648109e+00 3.68972e-12 1.06672e-11 2 1.639657479324151e+00 1.639657479323044e+00 1.10689e-12 3.31515e-11 3 1.448461204722982e+00 1.448461204722671e+00 3.11307e-13 6.76859e-12 ----------------------------------------------------------------------------------------------------- 2 Lu 1 -1.995241116566262e+01 -1.995241116566202e+01 5.96856e-13 6.52989e-12 2 -7.114387994325789e+00 -7.114387994324768e+00 1.02141e-12 4.31726e-11 3 -4.908007006366887e+00 -4.908007006369414e+00 2.52687e-12 2.12097e-11 ----------------------------------------------------------------------------------------------------- 3 Lu 1 1.040361344935196e+01 1.040361344935032e+01 1.63780e-12 1.33422e-11 2 -4.513734826318952e+00 -4.513734826318466e+00 4.85834e-13 9.22551e-12 3 -1.145050457980920e+01 -1.145050457981059e+01 1.38733e-12 4.27924e-12 ----------------------------------------------------------------------------------------------------- 4 Lu 1 -1.312651898140341e+01 -1.312651898140734e+01 3.93285e-12 1.22125e-11 2 1.866952047924753e+00 1.866952047916597e+00 8.15614e-12 1.56644e-11 3 -1.613726864818990e+01 -1.613726864818759e+01 2.30571e-12 1.96003e-11 ----------------------------------------------------------------------------------------------------- 5 Lu 1 -7.640486746381627e+00 -7.640486746383441e+00 1.81455e-12 3.11982e-09 * 2 -1.666974718551122e+01 -1.666974718551196e+01 7.38964e-13 2.03890e-11 3 -9.009352392968928e+00 -9.009352392970010e+00 1.08180e-12 2.92797e-11 ----------------------------------------------------------------------------------------------------- 6 Lu 1 1.526409403571084e+01 1.526409403570992e+01 9.13047e-13 2.48157e-11 2 1.086614002311443e+01 1.086614002311708e+01 2.65032e-12 1.74436e-10 * 3 -8.192794209163795e+00 -8.192794209162843e+00 9.52127e-13 1.68257e-11 ----------------------------------------------------------------------------------------------------- 7 Lu 1 3.891647740045914e+00 3.891647740047069e+00 1.15552e-12 5.36238e-12 2 -5.778260932812442e+00 -5.778260932810487e+00 1.95488e-12 9.47065e-12 3 2.545001487252104e+00 2.545001487250222e+00 1.88205e-12 2.18390e-11 ----------------------------------------------------------------------------------------------------- 8 Lu 1 -7.127726222165994e-01 -7.127726222151313e-01 1.46816e-12 1.43668e-11 2 1.161365701934073e+01 1.161365701933834e+01 2.39453e-12 3.88667e-12 3 2.091089688392873e+01 2.091089688392805e+01 6.75016e-13 1.19655e-11 ----------------------------------------------------------------------------------------------------- 9 Lu 1 -1.028945682765001e+00 -1.028945682762400e+00 2.60170e-12 1.82547e-11 2 -5.660560125768436e+00 -5.660560125770413e+00 1.97709e-12 3.53895e-11 3 -5.800600116136157e+00 -5.800600116129270e+00 6.88694e-12 1.16787e-11 ----------------------------------------------------------------------------------------------------- 10 Lu 1 -7.789763854105132e+00 -7.789763854103852e+00 1.27987e-12 1.84501e-11 2 4.672886669876818e+00 4.672886669874451e+00 2.36700e-12 2.00542e-11 3 -1.669468709597360e+01 -1.669468709597520e+01 1.60227e-12 7.25464e-12 ----------------------------------------------------------------------------------------------------- 11 Lu 1 1.652813231377382e+01 1.652813231377058e+01 3.23652e-12 4.22204e-11 2 -2.398798762835569e+01 -2.398798762836362e+01 7.92255e-12 2.29683e-11 3 -7.475991402442299e+00 -7.475991402442980e+00 6.81233e-13 4.55271e-11 ----------------------------------------------------------------------------------------------------- 12 Lu 1 -1.568976202601499e+01 -1.568976202601588e+01 8.95284e-13 1.43139e-11 2 1.717940791118611e+01 1.717940791118228e+01 3.82627e-12 3.01128e-11 3 4.248717137508170e+00 4.248717137503421e+00 4.74909e-12 1.64713e-11 ----------------------------------------------------------------------------------------------------- 13 Lu 1 1.103363481147519e+01 1.103363481147058e+01 4.61853e-12 3.86589e-11 2 1.118492494918870e+01 1.118492494918829e+01 4.17444e-13 3.63194e-11 3 9.971834680864514e-01 9.971834680902767e-01 3.82527e-12 5.05822e-11 ----------------------------------------------------------------------------------------------------- 14 Lu 1 -2.074212449338078e+00 -2.074212449341077e+00 2.99849e-12 2.29621e-11 2 5.328807356411868e+00 5.328807356417885e+00 6.01652e-12 1.05036e-11 3 -5.273004756911752e+00 -5.273004756913175e+00 1.42286e-12 2.04725e-12 ----------------------------------------------------------------------------------------------------- 15 Lu 1 -3.270030285260299e+00 -3.270030285261220e+00 9.21041e-13 2.97051e-11 2 -6.339808971424957e+00 -6.339808971421980e+00 2.97717e-12 1.06573e-11 3 9.143888833084921e+00 9.143888833077959e+00 6.96154e-12 3.87921e-11 ----------------------------------------------------------------------------------------------------- 16 Lu 1 1.912690090305323e+01 1.912690090305438e+01 1.15108e-12 2.35367e-11 2 2.140067655554109e+00 2.140067655552858e+00 1.25100e-12 4.54627e-11 3 5.877252710267513e+00 5.877252710269619e+00 2.10676e-12 5.76517e-11 ----------------------------------------------------------------------------------------------------- 17 Lu 1 -1.252935368051867e+01 -1.252935368051995e+01 1.27542e-12 2.55422e-11 2 -7.295969679351995e+00 -7.295969679351939e+00 5.59552e-14 1.48672e-11 3 1.202797005087788e+01 1.202797005087436e+01 3.52074e-12 5.80691e-12 ----------------------------------------------------------------------------------------------------- 18 Lu 1 1.018448828783997e+01 1.018448828784371e+01 3.74278e-12 5.61506e-11 2 -6.633839888840712e+00 -6.633839888840598e+00 1.14575e-13 6.36939e-11 3 1.333130986700683e+01 1.333130986700637e+01 4.61853e-13 1.11005e-11 ----------------------------------------------------------------------------------------------------- 19 Lu 1 3.086080532177762e-01 3.086080532159690e-01 1.80722e-12 5.62419e-11 2 7.201721964932039e-01 7.201721964939661e-01 7.62279e-13 8.89078e-12 3 -7.648674962248448e-01 -7.648674962304358e-01 5.59097e-12 2.96163e-12 ----------------------------------------------------------------------------------------------------- 20 Lu 1 -1.202114263043550e+00 -1.202114263084938e+00 4.13887e-11 6.87197e-11 2 2.610588552696086e+00 2.610588552698050e+00 1.96421e-12 5.64833e-11 3 7.409881346390642e-01 7.409881346319382e-01 7.12597e-12 3.57342e-11 ----------------------------------------------------------------------------------------------------- 21 Lu 1 -2.041204681928809e+01 -2.041204681928635e+01 1.74083e-12 5.52483e-11 2 -2.164300100200217e+01 -2.164300100199783e+01 4.33786e-12 3.25571e-11 3 -1.027318319960295e+01 -1.027318319960457e+01 1.61648e-12 4.46629e-11 ----------------------------------------------------------------------------------------------------- 22 Lu 1 3.362031231651747e+01 3.362031231650828e+01 9.19442e-12 6.89013e-11 2 1.592161728328942e+01 1.592161728328510e+01 4.31832e-12 3.23137e-11 3 -2.264480849065696e+01 -2.264480849063438e+01 2.25775e-11 6.71463e-11 ----------------------------------------------------------------------------------------------------- 23 Lu 1 4.284593251228666e+00 4.284593251233460e+00 4.79350e-12 1.60588e-10 * 2 -2.616422589655332e+00 -2.616422589647008e+00 8.32356e-12 1.59255e-11 3 5.334730363659402e+00 5.334730363657144e+00 2.25775e-12 4.32232e-11 ----------------------------------------------------------------------------------------------------- 24 Lu 1 -1.902658173005260e+01 -1.902658173005397e+01 1.37135e-12 7.21911e-12 2 1.689831221320895e-01 1.689831221323015e-01 2.12025e-13 4.23291e-11 3 3.775884674121176e+01 3.775884674120955e+01 2.20979e-12 4.16875e-11 ----------------------------------------------------------------------------------------------------- 25 Lu 1 -2.568494301839183e+01 -2.568494301839011e+01 1.72662e-12 4.48246e-11 2 -1.348655430975362e+01 -1.348655430975349e+01 1.27898e-13 2.35918e-11 3 -1.277280910250687e+01 -1.277280910251093e+01 4.05898e-12 8.69171e-12 ----------------------------------------------------------------------------------------------------- 26 Lu 1 1.346539016000825e+01 1.346539016000712e+01 1.12799e-12 1.12596e-10 2 1.826689219075070e+01 1.826689219074720e+01 3.49942e-12 1.06404e-11 3 4.121175117447715e+00 4.121175117445556e+00 2.15827e-12 7.10427e-11 ----------------------------------------------------------------------------------------------------- 27 Lu 1 1.145545940182810e+01 1.145545940182310e+01 4.99867e-12 3.42624e-11 2 -1.818239464715729e+00 -1.818239464723736e+00 8.00648e-12 4.60916e-10 * 3 1.601638619377822e+01 1.601638619377021e+01 8.00426e-12 4.76845e-11 ----------------------------------------------------------------------------------------------------- 28 Lu 1 -6.753263220142752e+00 -6.753263220153714e+00 1.09628e-11 2.09255e-11 2 7.069814385984829e+00 7.069814385988704e+00 3.87512e-12 3.62270e-11 3 1.118814478166304e+01 1.118814478166776e+01 4.71978e-12 1.65645e-11 ----------------------------------------------------------------------------------------------------- 29 Lu 1 7.267811560985743e+00 7.267811560987308e+00 1.56497e-12 1.88134e-11 2 1.416304695278052e+01 1.416304695278338e+01 2.85816e-12 1.15534e-11 3 -1.449597161298346e+01 -1.449597161298048e+01 2.98428e-12 3.73142e-11 ----------------------------------------------------------------------------------------------------- 30 Lu 1 1.328441112807056e+01 1.328441112806879e+01 1.76570e-12 1.43281e-11 2 2.786794719458467e+00 2.786794719450707e+00 7.76090e-12 6.82565e-12 3 -1.577834285623041e+01 -1.577834285622667e+01 3.73923e-12 1.65468e-11 ----------------------------------------------------------------------------------------------------- 31 Lu 1 4.654005413993739e-01 4.654005413966515e-01 2.72238e-12 3.17122e-11 2 -6.039786667896566e+00 -6.039786667894391e+00 2.17515e-12 3.32658e-11 3 2.653882450507276e+00 2.653882450512577e+00 5.30065e-12 1.66334e-11 ----------------------------------------------------------------------------------------------------- 32 Lu 1 -1.496829116157341e+01 -1.496829116157308e+01 3.30402e-13 2.68265e-11 2 1.397890751226654e+00 1.397890751228537e+00 1.88272e-12 2.18263e-11 3 1.332735754052598e+01 1.332735754052263e+01 3.34843e-12 1.81721e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 3.44299e-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 = 4.81342315674 | (Configuration in file "config-Lv.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Lv 1 -1.006694351249088e+00 -1.006694351256328e+00 7.24065e-12 2.43303e-11 2 -8.731505281265077e+00 -8.731505281265623e+00 5.45342e-13 6.38067e-12 3 -6.077004454563422e+00 -6.077004454568444e+00 5.02176e-12 1.96607e-11 ----------------------------------------------------------------------------------------------------- 2 Lv 1 -1.879865145014265e+01 -1.879865145014273e+01 8.17124e-14 1.34044e-11 2 3.110535230125850e+01 3.110535230125738e+01 1.12266e-12 9.47509e-12 3 -1.756482044182567e+01 -1.756482044182765e+01 1.97886e-12 9.89786e-12 ----------------------------------------------------------------------------------------------------- 3 Lv 1 -1.732196517456591e+01 -1.732196517456435e+01 1.56675e-12 4.23839e-12 2 -1.171680181587441e+01 -1.171680181586970e+01 4.71090e-12 5.17106e-10 * 3 2.832461964080619e+01 2.832461964080718e+01 9.87654e-13 4.21814e-11 ----------------------------------------------------------------------------------------------------- 4 Lv 1 -5.984589382713211e+00 -5.984589382720768e+00 7.55662e-12 1.87690e-11 2 1.912765169437216e+00 1.912765169438488e+00 1.27143e-12 2.53408e-11 3 1.222788784307364e+01 1.222788784307237e+01 1.27010e-12 2.60432e-11 ----------------------------------------------------------------------------------------------------- 5 Lv 1 3.802054778361586e+01 3.802054778360786e+01 8.00071e-12 4.45795e-11 2 -1.523395298736111e+01 -1.523395298735917e+01 1.94156e-12 7.57154e-11 3 -1.954031218797398e+01 -1.954031218797241e+01 1.57030e-12 4.84590e-11 ----------------------------------------------------------------------------------------------------- 6 Lv 1 -1.881889030804688e+00 -1.881889030805371e+00 6.83009e-13 1.56197e-11 2 -4.309087993901763e+00 -4.309087993901097e+00 6.65246e-13 5.87184e-11 3 -1.602179203078730e+00 -1.602179203076333e+00 2.39697e-12 2.71823e-11 ----------------------------------------------------------------------------------------------------- 7 Lv 1 -5.967010647342986e-01 -5.967010647361675e-01 1.86884e-12 1.38544e-11 2 2.840701791776648e+00 2.840701791767438e+00 9.21085e-12 2.39577e-11 3 -1.917637291113147e+00 -1.917637291109707e+00 3.43969e-12 1.02807e-11 ----------------------------------------------------------------------------------------------------- 8 Lv 1 1.490765915597836e+01 1.490765915597649e+01 1.86695e-12 3.53317e-12 2 -1.562004706527441e+01 -1.562004706527426e+01 1.50990e-13 1.06724e-11 3 -1.739665383755498e+01 -1.739665383756160e+01 6.62226e-12 4.46931e-11 ----------------------------------------------------------------------------------------------------- 9 Lv 1 -7.861228439389216e+00 -7.861228439390819e+00 1.60316e-12 6.26628e-11 2 -1.201195191909375e+01 -1.201195191909025e+01 3.50120e-12 1.66658e-11 3 -5.825276857509930e+00 -5.825276857497744e+00 1.21867e-11 5.50378e-11 ----------------------------------------------------------------------------------------------------- 10 Lv 1 1.616121376750639e+01 1.616121376751314e+01 6.75016e-12 4.42206e-11 2 1.044707007124003e+01 1.044707007123569e+01 4.33253e-12 4.59188e-11 3 -1.705467211361178e+01 -1.705467211360834e+01 3.43192e-12 2.67981e-11 ----------------------------------------------------------------------------------------------------- 11 Lv 1 -8.570427293118744e+00 -8.570427293121998e+00 3.25429e-12 5.94085e-11 2 8.084183038868284e+00 8.084183038871794e+00 3.51008e-12 3.18057e-11 3 -1.322436510546937e+01 -1.322436510547385e+01 4.47642e-12 5.68434e-11 ----------------------------------------------------------------------------------------------------- 12 Lv 1 -1.175988291698021e+01 -1.175988291698441e+01 4.20464e-12 4.45493e-11 2 3.519245533712655e+00 3.519245533717537e+00 4.88276e-12 4.87699e-12 3 1.932311442903608e+01 1.932311442903781e+01 1.73017e-12 5.13047e-11 ----------------------------------------------------------------------------------------------------- 13 Lv 1 2.358868149062959e+00 2.358868149059558e+00 3.40084e-12 5.88511e-11 2 -1.173968453451382e+01 -1.173968453451083e+01 2.99138e-12 4.19753e-11 3 -4.967176558048784e+00 -4.967176558050971e+00 2.18670e-12 3.43832e-11 ----------------------------------------------------------------------------------------------------- 14 Lv 1 -3.886590270224723e-01 -3.886590270338839e-01 1.14116e-11 2.07607e-11 2 1.770914406369384e+00 1.770914406370006e+00 6.21281e-13 1.05296e-11 3 -1.406884529748639e+00 -1.406884529753397e+00 4.75797e-12 1.59406e-11 ----------------------------------------------------------------------------------------------------- 15 Lv 1 4.308066839050501e+00 4.308066839041882e+00 8.61888e-12 1.09539e-11 2 -5.400075164983244e+00 -5.400075164990970e+00 7.72626e-12 2.72671e-11 3 -9.176901011450239e+00 -9.176901011440496e+00 9.74332e-12 7.07505e-11 ----------------------------------------------------------------------------------------------------- 16 Lv 1 1.141167669115644e+01 1.141167669117190e+01 1.54579e-11 2.48299e-11 2 1.505105163151453e+01 1.505105163151127e+01 3.25961e-12 2.03446e-11 3 1.010851642421299e+01 1.010851642421378e+01 7.83373e-13 1.63046e-10 ----------------------------------------------------------------------------------------------------- 17 Lv 1 -3.040405758937246e+00 -3.040405758958595e+00 2.13491e-11 1.37534e-12 2 -3.682097666115506e+00 -3.682097666110272e+00 5.23448e-12 2.26317e-11 3 1.360908896736515e+00 1.360908896734994e+00 1.52078e-12 4.09661e-11 ----------------------------------------------------------------------------------------------------- 18 Lv 1 8.216636615084912e+00 8.216636615074014e+00 1.08979e-11 2.69398e-09 * 2 -1.052981096858486e+01 -1.052981096858622e+01 1.36069e-12 4.42650e-11 3 6.764265442274250e+00 6.764265442269204e+00 5.04574e-12 8.18545e-12 ----------------------------------------------------------------------------------------------------- 19 Lv 1 -1.036797972974473e+01 -1.036797972975241e+01 7.68985e-12 4.12150e-11 2 -6.667431665209244e+00 -6.667431665197736e+00 1.15081e-11 7.59313e-11 3 5.032764244596259e+00 5.032764244594803e+00 1.45572e-12 6.07852e-11 ----------------------------------------------------------------------------------------------------- 20 Lv 1 5.351931220865537e-01 5.351931220919653e-01 5.41167e-12 5.54694e-11 2 -5.612976520149218e+00 -5.612976520155135e+00 5.91704e-12 3.64491e-11 3 8.740124165889908e+00 8.740124165900387e+00 1.04787e-11 3.46887e-11 ----------------------------------------------------------------------------------------------------- 21 Lv 1 -8.158064948427540e+00 -8.158064948425377e+00 2.16360e-12 3.66462e-11 2 -1.013091170357136e+01 -1.013091170357426e+01 2.89724e-12 1.75984e-11 3 -1.245362044226512e+01 -1.245362044226430e+01 8.24230e-13 2.10587e-11 ----------------------------------------------------------------------------------------------------- 22 Lv 1 1.158218878888892e+01 1.158218878888900e+01 8.70415e-14 7.12976e-11 2 -1.434353047549259e-01 -1.434353047427812e-01 1.21447e-11 6.77034e-11 3 -1.712980286452673e+01 -1.712980286452685e+01 1.24345e-13 1.01778e-10 ----------------------------------------------------------------------------------------------------- 23 Lv 1 2.771707874548191e+01 2.771707874548486e+01 2.94520e-12 2.12772e-11 2 -2.638588512179855e+01 -2.638588512178983e+01 8.72191e-12 2.85993e-11 3 1.004657686274679e+01 1.004657686274611e+01 6.78568e-13 3.72840e-10 * ----------------------------------------------------------------------------------------------------- 24 Lv 1 -2.686085695636601e+01 -2.686085695634547e+01 2.05453e-11 2.85851e-11 2 2.974659216015231e+01 2.974659216015577e+01 3.46034e-12 6.37250e-11 3 1.040416681063776e+01 1.040416681063078e+01 6.97575e-12 1.24913e-11 ----------------------------------------------------------------------------------------------------- 25 Lv 1 -1.302574704196393e+01 -1.302574704195814e+01 5.78559e-12 4.40821e-11 2 1.252476002040715e+01 1.252476002041057e+01 3.41416e-12 5.64881e-11 3 -7.163531295707626e+00 -7.163531295707578e+00 4.79616e-14 3.64597e-11 ----------------------------------------------------------------------------------------------------- 26 Lv 1 1.943842241434856e+01 1.943842241434940e+01 8.41993e-13 9.23706e-12 2 6.046581340380127e+00 6.046581340380112e+00 1.42109e-14 2.14904e-11 3 -3.591408341655742e+01 -3.591408341655818e+01 7.53175e-13 4.02949e-11 ----------------------------------------------------------------------------------------------------- 27 Lv 1 7.688671198277870e+00 7.688671198280714e+00 2.84395e-12 9.87015e-11 2 -3.817888621688265e+01 -3.817888621687624e+01 6.40199e-12 6.00338e-11 3 4.972407993549814e+00 4.972407993523301e+00 2.65130e-11 2.74136e-11 ----------------------------------------------------------------------------------------------------- 28 Lv 1 -4.179572271348201e+01 -4.179572271346014e+01 2.18634e-11 8.00782e-11 2 1.539688359923191e+01 1.539688359923634e+01 4.43201e-12 3.70086e-11 3 2.835439815758773e+01 2.835439815757845e+01 9.28679e-12 4.16840e-11 ----------------------------------------------------------------------------------------------------- 29 Lv 1 -1.294751109712758e+01 -1.294751109712806e+01 4.76064e-13 2.20037e-11 2 6.123194395589606e+00 6.123194395618005e+00 2.83986e-11 5.32099e-11 3 2.140692027941739e+01 2.140692027942368e+01 6.29541e-12 1.97216e-09 * ----------------------------------------------------------------------------------------------------- 30 Lv 1 8.263621309288826e+00 8.263621309290071e+00 1.24523e-12 2.03677e-11 2 2.479340846480951e+01 2.479340846480955e+01 4.61853e-14 6.46168e-11 3 -3.164436880781350e+00 -3.164436880766614e+00 1.47362e-11 5.67909e-10 * ----------------------------------------------------------------------------------------------------- 31 Lv 1 3.181475790083391e+00 3.181475790084402e+00 1.01119e-12 4.51159e-11 2 2.717412969578448e-02 2.717412970008786e-02 4.30338e-12 2.41228e-12 3 1.870622425391744e+01 1.870622425391331e+01 4.12825e-12 9.82965e-11 ----------------------------------------------------------------------------------------------------- 32 Lv 1 1.657565600685809e+01 1.657565600685931e+01 1.22213e-12 4.70841e-11 2 1.670466387489025e+01 1.670466387488421e+01 6.03251e-12 1.35252e-11 3 5.806463047304137e+00 5.806463047304868e+00 7.30971e-13 7.94920e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.58363e-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 = 4.45584487915 | (Configuration in file "config-Mc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mc 1 -9.744737035444389e+00 -9.744737035447130e+00 2.74092e-12 1.03384e-11 2 -9.434609958230215e+00 -9.434609958229609e+00 6.05738e-13 1.23723e-11 3 -4.661888347547836e-01 -4.661888347551910e-01 4.07396e-13 9.13553e-12 ----------------------------------------------------------------------------------------------------- 2 Mc 1 4.408793836983970e+01 4.408793836983628e+01 3.41771e-12 8.71125e-12 2 7.755395032949828e+00 7.755395032948217e+00 1.61116e-12 1.81899e-12 3 -3.432647434079196e+01 -3.432647434078878e+01 3.17613e-12 6.13909e-12 ----------------------------------------------------------------------------------------------------- 3 Mc 1 -5.641540892029753e+00 -5.641540892031621e+00 1.86784e-12 1.02798e-11 2 -1.338769918637134e+00 -1.338769918636131e+00 1.00253e-12 8.93885e-12 3 9.024271524207029e+00 9.024271524207565e+00 5.36460e-13 6.27942e-12 ----------------------------------------------------------------------------------------------------- 4 Mc 1 -3.173502473031101e+01 -3.173502473030991e+01 1.10845e-12 1.67368e-11 2 8.962031327689208e-01 8.962031327745595e-01 5.63871e-12 5.34949e-11 3 4.101050775145366e+01 4.101050775144466e+01 9.00258e-12 1.69607e-11 ----------------------------------------------------------------------------------------------------- 5 Mc 1 -7.032895364968459e+01 -7.032895364969116e+01 6.56541e-12 4.93117e-12 2 -3.935026176789989e+01 -3.935026176789965e+01 2.48690e-13 1.49285e-11 3 -3.955764366354004e+01 -3.955764366353745e+01 2.59348e-12 7.75202e-12 ----------------------------------------------------------------------------------------------------- 6 Mc 1 4.037024430097799e+01 4.037024430096970e+01 8.29203e-12 5.71134e-11 2 4.718900512087461e+01 4.718900512087468e+01 7.10543e-14 9.67049e-12 3 -3.744750260214921e+01 -3.744750260214906e+01 1.49214e-13 1.63496e-11 ----------------------------------------------------------------------------------------------------- 7 Mc 1 5.586663923605389e+01 5.586663923605727e+01 3.38218e-12 7.78044e-12 2 -1.892617128454934e+01 -1.892617128456363e+01 1.42819e-11 1.96287e-11 3 5.600634082748198e+01 5.600634082747909e+01 2.89191e-12 1.74580e-11 ----------------------------------------------------------------------------------------------------- 8 Mc 1 -1.639365616619576e+01 -1.639365616619638e+01 6.11067e-13 1.19549e-11 2 -2.721527550887040e+00 -2.721527550885644e+00 1.39622e-12 2.51399e-12 3 2.447904727639850e+01 2.447904727638721e+01 1.12905e-11 2.27764e-11 ----------------------------------------------------------------------------------------------------- 9 Mc 1 -7.835446621920560e-01 -7.835446621955567e-01 3.50076e-12 5.32351e-11 2 6.181524152559709e+00 6.181524152559148e+00 5.61329e-13 2.00782e-11 3 -1.696115850443268e+00 -1.696115850438505e+00 4.76263e-12 3.03733e-11 ----------------------------------------------------------------------------------------------------- 10 Mc 1 3.641303987834537e+01 3.641303987834716e+01 1.79057e-12 1.14895e-11 2 9.064610503053975e+00 9.064610503054084e+00 1.08358e-13 7.86926e-12 3 -4.827727706206861e+01 -4.827727706207163e+01 3.01270e-12 4.98233e-11 ----------------------------------------------------------------------------------------------------- 11 Mc 1 3.252980603476239e+01 3.252980603476308e+01 6.89226e-13 1.44595e-11 2 -3.833136346653890e+01 -3.833136346653907e+01 1.63425e-13 7.02371e-11 3 2.464826556830691e+00 2.464826556834063e+00 3.37197e-12 1.68794e-11 ----------------------------------------------------------------------------------------------------- 12 Mc 1 -6.399504732222170e+01 -6.399504732221659e+01 5.10880e-12 2.04068e-11 2 2.360345319316639e+01 2.360345319317420e+01 7.80886e-12 5.04699e-11 3 4.315365701900268e+01 4.315365701900498e+01 2.30216e-12 1.56035e-11 ----------------------------------------------------------------------------------------------------- 13 Mc 1 -1.680009197828949e+01 -1.680009197829766e+01 8.17479e-12 1.46763e-11 2 4.130360985189200e+00 4.130360985192433e+00 3.23297e-12 1.14664e-11 3 -1.659409087298485e+01 -1.659409087299120e+01 6.34870e-12 8.98801e-11 ----------------------------------------------------------------------------------------------------- 14 Mc 1 2.963480377974416e+01 2.963480377976545e+01 2.12914e-11 3.01164e-11 2 9.416285723990176e+00 9.416285723987787e+00 2.38920e-12 1.60423e-11 3 -2.956112374145893e+01 -2.956112374146167e+01 2.74269e-12 5.35145e-11 ----------------------------------------------------------------------------------------------------- 15 Mc 1 2.213853424109487e+01 2.213853424109975e+01 4.87788e-12 3.79110e-11 2 -2.340132373383799e+01 -2.340132373383832e+01 3.33955e-13 1.96607e-11 3 3.781702015847941e+00 3.781702015851613e+00 3.67173e-12 2.83022e-11 ----------------------------------------------------------------------------------------------------- 16 Mc 1 -6.098430769415057e+01 -6.098430769414453e+01 6.03251e-12 1.02688e-10 2 1.981775153831698e+01 1.981775153831123e+01 5.75184e-12 5.27578e-11 3 -5.910855807274659e-01 -5.910855807261128e-01 1.35303e-12 3.95529e-11 ----------------------------------------------------------------------------------------------------- 17 Mc 1 -1.132052489457866e+01 -1.132052489458696e+01 8.30269e-12 2.09734e-11 2 -5.841135930804699e+00 -5.841135930805642e+00 9.43245e-13 7.67475e-12 3 -1.993700682267323e+01 -1.993700682267449e+01 1.26477e-12 9.58948e-11 ----------------------------------------------------------------------------------------------------- 18 Mc 1 5.110068108568519e+01 5.110068108568687e+01 1.67688e-12 1.48574e-11 2 -1.971584220299390e+01 -1.971584220301681e+01 2.29079e-11 6.88374e-10 * 3 -8.383727808026813e+01 -8.383727808026418e+01 3.95062e-12 6.82832e-11 ----------------------------------------------------------------------------------------------------- 19 Mc 1 3.502851885717602e+01 3.502851885717698e+01 9.66338e-13 1.65201e-11 2 -4.770283115851535e+01 -4.770283115851783e+01 2.47979e-12 1.77707e-11 3 1.590088169780489e+01 1.590088169780381e+01 1.08358e-12 4.67182e-11 ----------------------------------------------------------------------------------------------------- 20 Mc 1 -7.276355998483272e+01 -7.276355998482995e+01 2.77112e-12 2.79954e-11 2 2.485210727214713e+01 2.485210727214098e+01 6.14619e-12 1.07143e-10 3 5.359302169630903e+01 5.359302169631002e+01 9.87654e-13 1.10063e-11 ----------------------------------------------------------------------------------------------------- 21 Mc 1 -1.099619752297666e+01 -1.099619752297307e+01 3.58646e-12 7.82308e-12 2 1.115488273632067e+00 1.115488273633672e+00 1.60583e-12 4.38791e-11 3 3.946665800996710e+00 3.946665801001212e+00 4.50218e-12 6.11018e-11 ----------------------------------------------------------------------------------------------------- 22 Mc 1 -7.435607333480145e-01 -7.435607333459239e-01 2.09066e-12 1.63602e-11 2 -6.184358466443969e+00 -6.184358466452045e+00 8.07621e-12 6.85416e-11 3 -1.939253580641292e+01 -1.939253580641475e+01 1.83675e-12 1.54650e-11 ----------------------------------------------------------------------------------------------------- 23 Mc 1 2.324893845976889e+00 2.324893845977946e+00 1.05693e-12 1.77742e-11 2 -3.488611903282441e+00 -3.488611903286800e+00 4.35918e-12 4.06231e-11 3 6.074184389248835e+00 6.074184389250201e+00 1.36602e-12 2.60449e-11 ----------------------------------------------------------------------------------------------------- 24 Mc 1 2.850108591048639e+01 2.850108591048981e+01 3.41416e-12 4.30127e-11 2 -1.988213875679478e+00 -1.988213875681188e+00 1.70952e-12 3.40228e-11 3 1.033627574495566e+01 1.033627574495229e+01 3.36620e-12 7.62235e-12 ----------------------------------------------------------------------------------------------------- 25 Mc 1 -1.823742349398324e+01 -1.823742349398952e+01 6.28475e-12 2.79563e-11 2 2.273016562701921e+01 2.273016562701926e+01 5.32907e-14 7.59783e-11 3 -9.301058090848699e+00 -9.301058090847217e+00 1.48148e-12 1.67724e-11 ----------------------------------------------------------------------------------------------------- 26 Mc 1 -6.518291696763671e+01 -6.518291696763555e+01 1.16529e-12 3.79430e-11 2 2.759425120492003e+01 2.759425120492295e+01 2.91678e-12 1.45235e-11 3 -5.021665255174236e+01 -5.021665255173880e+01 3.55982e-12 3.29266e-11 ----------------------------------------------------------------------------------------------------- 27 Mc 1 -3.592704814135880e+01 -3.592704814135520e+01 3.60245e-12 3.26068e-11 2 -4.185567929780873e+00 -4.185567929779719e+00 1.15463e-12 3.76401e-11 3 2.998035121716385e+01 2.998035121715064e+01 1.32019e-11 1.95506e-11 ----------------------------------------------------------------------------------------------------- 28 Mc 1 2.290977879950276e+00 2.290977879947395e+00 2.88169e-12 1.83036e-11 2 3.205868653745804e-01 3.205868653779362e-01 3.35576e-12 1.36078e-11 3 8.924315781654419e-01 8.924315781481847e-01 1.72572e-11 2.08130e-11 ----------------------------------------------------------------------------------------------------- 29 Mc 1 2.890932847944135e+00 2.890932847943459e+00 6.76348e-13 4.92939e-13 2 -6.349377911986066e+01 -6.349377911985933e+01 1.32871e-12 5.22462e-11 3 -1.206905774030513e+01 -1.206905774030805e+01 2.92211e-12 2.11724e-11 ----------------------------------------------------------------------------------------------------- 30 Mc 1 4.330327508133218e+01 4.330327508133848e+01 6.29541e-12 1.79767e-12 2 3.138679895851402e+01 3.138679895851698e+01 2.95231e-12 2.90115e-11 3 3.164421959868673e+01 3.164421959869860e+01 1.18696e-11 2.91251e-11 ----------------------------------------------------------------------------------------------------- 31 Mc 1 -3.306206536860429e+00 -3.306206536860344e+00 8.48210e-14 2.27973e-11 2 1.144687158973174e+01 1.144687158973262e+01 8.84626e-13 3.17364e-11 3 9.189111883288344e+00 9.189111883285534e+00 2.81020e-12 5.59037e-11 ----------------------------------------------------------------------------------------------------- 32 Mc 1 6.840297105672518e+01 6.840297105672857e+01 3.39639e-12 6.82121e-11 2 3.860350909373335e+01 3.860350909372611e+01 7.24043e-12 2.31850e-11 3 6.179359506332763e+01 6.179359506332533e+01 2.29505e-12 8.12079e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 1.93373e-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 = 4.7584066391 | (Configuration in file "config-Md.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Md 1 6.117311955945745e-01 6.117311955953366e-01 7.62168e-13 4.39404e-12 2 -4.848685947871343e-02 -4.848685947760660e-02 1.10683e-12 5.93956e-12 3 -7.166529742792369e-02 -7.166529742724254e-02 6.81150e-13 4.21324e-12 ----------------------------------------------------------------------------------------------------- 2 Md 1 -5.244697688082196e+00 -5.244697688084289e+00 2.09344e-12 2.03304e-12 2 2.932360701286860e+00 2.932360701285068e+00 1.79190e-12 6.32072e-12 3 -3.966774784025113e+00 -3.966774784025348e+00 2.34479e-13 2.27374e-12 ----------------------------------------------------------------------------------------------------- 3 Md 1 -4.452895265790530e+00 -4.452895265791411e+00 8.81073e-13 1.70974e-12 2 -5.506561802989603e+00 -5.506561802992180e+00 2.57661e-12 2.75691e-12 3 2.340537986991244e+00 2.340537986990769e+00 4.75175e-13 4.61897e-12 ----------------------------------------------------------------------------------------------------- 4 Md 1 -1.010524973295162e+00 -1.010524973294728e+00 4.34763e-13 8.65996e-12 2 -3.120673066026954e+00 -3.120673066026082e+00 8.71303e-13 5.87086e-12 3 4.099327090403350e+00 4.099327090404677e+00 1.32694e-12 8.96971e-12 ----------------------------------------------------------------------------------------------------- 5 Md 1 1.426105709349258e+00 1.426105709349084e+00 1.73639e-13 5.58753e-12 2 -5.337687423824391e+00 -5.337687423827896e+00 3.50564e-12 6.37446e-12 3 -3.619677150054277e+00 -3.619677150053776e+00 5.00933e-13 1.08082e-11 ----------------------------------------------------------------------------------------------------- 6 Md 1 4.915403924735799e+00 4.915403924735351e+00 4.48530e-13 5.99343e-12 2 -6.361708820206290e-01 -6.361708820210347e-01 4.05675e-13 1.05910e-11 3 -1.280068092847493e+00 -1.280068092846207e+00 1.28586e-12 2.31681e-12 ----------------------------------------------------------------------------------------------------- 7 Md 1 1.261836970241585e+00 1.261836970240014e+00 1.57141e-12 5.31419e-12 2 -1.037176005567630e+00 -1.037176005566149e+00 1.48082e-12 2.78377e-12 3 1.351699491613379e+00 1.351699491612464e+00 9.14380e-13 7.01605e-11 * ----------------------------------------------------------------------------------------------------- 8 Md 1 5.938295492590342e+00 5.938295492589392e+00 9.50351e-13 3.43725e-12 2 3.553231979696058e+00 3.553231979695798e+00 2.60236e-13 9.03366e-12 3 5.789911303458723e+00 5.789911303457341e+00 1.38201e-12 3.48610e-12 ----------------------------------------------------------------------------------------------------- 9 Md 1 -7.498775312400471e-01 -7.498775312393070e-01 7.40075e-13 1.62600e-11 2 1.791768223268573e+00 1.791768223266840e+00 1.73284e-12 1.37894e-10 * 3 -5.239824708405795e+00 -5.239824708406948e+00 1.15286e-12 2.26583e-11 ----------------------------------------------------------------------------------------------------- 10 Md 1 1.415809606292685e+00 1.415809606293379e+00 6.93223e-13 2.11659e-10 * 2 -3.366064960999219e-01 -3.366064961024644e-01 2.54252e-12 6.66478e-12 3 1.279715837043885e-01 1.279715837051776e-01 7.89091e-13 8.17340e-11 * ----------------------------------------------------------------------------------------------------- 11 Md 1 2.788569785449215e+00 2.788569785448721e+00 4.93827e-13 6.00364e-12 2 2.110280471902840e+00 2.110280471897963e+00 4.87699e-12 1.49156e-11 3 -2.614942856295329e+00 -2.614942856292656e+00 2.67297e-12 2.00742e-11 ----------------------------------------------------------------------------------------------------- 12 Md 1 -9.869339608280284e-01 -9.869339608289048e-01 8.76410e-13 2.11829e-11 2 1.808589920588732e+00 1.808589920589101e+00 3.69038e-13 3.84626e-12 3 2.110404227019739e+00 2.110404227020104e+00 3.65485e-13 8.16947e-12 ----------------------------------------------------------------------------------------------------- 13 Md 1 -3.592280311235772e+00 -3.592280311235095e+00 6.76792e-13 5.45940e-10 * 2 5.090931209260531e+00 5.090931209258741e+00 1.78968e-12 9.04521e-12 3 -2.694736903476191e+00 -2.694736903475985e+00 2.05613e-13 1.73577e-11 ----------------------------------------------------------------------------------------------------- 14 Md 1 1.077292936027858e+00 1.077292936027598e+00 2.59792e-13 4.38627e-12 2 1.874508801100861e+00 1.874508801102252e+00 1.39111e-12 9.52616e-12 3 -3.053665950034552e+00 -3.053665950032554e+00 1.99840e-12 1.40052e-11 ----------------------------------------------------------------------------------------------------- 15 Md 1 2.421153006245167e+00 2.421153006245970e+00 8.02913e-13 1.37397e-11 2 -3.092448396842450e+00 -3.092448396841888e+00 5.61773e-13 8.69838e-12 3 4.246573008661044e+00 4.246573008657688e+00 3.35554e-12 2.66720e-12 ----------------------------------------------------------------------------------------------------- 16 Md 1 -4.289275079880332e+00 -4.289275079877608e+00 2.72404e-12 2.25420e-12 2 6.121843012643089e-01 6.121843012629805e-01 1.32838e-12 8.54161e-12 3 1.441184582724964e+00 1.441184582725006e+00 4.28546e-14 8.11951e-12 ----------------------------------------------------------------------------------------------------- 17 Md 1 -2.170109714577517e+00 -2.170109714577583e+00 6.61693e-14 7.09077e-12 2 -3.056089037976995e+00 -3.056089037978179e+00 1.18439e-12 1.00111e-11 3 -3.250446396861851e+00 -3.250446396863500e+00 1.64979e-12 2.49667e-12 ----------------------------------------------------------------------------------------------------- 18 Md 1 3.919020902396789e+00 3.919020902399487e+00 2.69829e-12 2.69118e-11 2 -3.358575280715310e+00 -3.358575280713909e+00 1.40110e-12 1.23868e-10 * 3 2.840696579209314e+00 2.840696579206755e+00 2.55884e-12 2.85594e-12 ----------------------------------------------------------------------------------------------------- 19 Md 1 2.107266798502050e+00 2.107266798497615e+00 4.43512e-12 4.58877e-12 2 2.124977278587064e-02 2.124977278695887e-02 1.08823e-12 1.47018e-11 3 5.480519596331377e-01 5.480519596341537e-01 1.01597e-12 1.22414e-11 ----------------------------------------------------------------------------------------------------- 20 Md 1 -1.031610577556114e+00 -1.031610577551170e+00 4.94449e-12 6.82422e-10 * 2 1.628342417724312e+00 1.628342417725641e+00 1.32938e-12 8.94906e-12 3 2.735549016416214e+00 2.735549016411312e+00 4.90230e-12 1.36793e-11 ----------------------------------------------------------------------------------------------------- 21 Md 1 -4.357225115597982e+00 -4.357225115596716e+00 1.26565e-12 1.24452e-11 2 3.881782429011606e-01 3.881782429061801e-01 5.01954e-12 2.53028e-11 3 -2.506840344319656e+00 -2.506840344319316e+00 3.40616e-13 1.67812e-11 ----------------------------------------------------------------------------------------------------- 22 Md 1 9.203280097493344e-01 9.203280097471724e-01 2.16194e-12 1.47509e-11 2 -9.340359248913177e-01 -9.340359248900402e-01 1.27753e-12 2.42840e-11 3 -1.062878768427268e+00 -1.062878768428080e+00 8.11573e-13 6.21547e-12 ----------------------------------------------------------------------------------------------------- 23 Md 1 2.698471957807657e+00 2.698471957801259e+00 6.39799e-12 3.81206e-12 2 1.647632917527422e-01 1.647632917530075e-01 2.65260e-13 1.27638e-11 3 2.541345976822440e+00 2.541345976823510e+00 1.07025e-12 3.88178e-12 ----------------------------------------------------------------------------------------------------- 24 Md 1 -1.283727373989433e+00 -1.283727373989074e+00 3.59490e-13 3.12839e-12 2 -1.771597672957532e+00 -1.771597672957281e+00 2.50910e-13 1.21119e-11 3 1.717347208578837e+00 1.717347208580067e+00 1.23057e-12 1.98090e-11 ----------------------------------------------------------------------------------------------------- 25 Md 1 -7.230802443177023e+00 -7.230802443176824e+00 1.98952e-13 4.76952e-12 2 1.872561627466638e+00 1.872561627465971e+00 6.67022e-13 9.17444e-12 3 -2.443945253371300e+00 -2.443945253372435e+00 1.13465e-12 1.40492e-11 ----------------------------------------------------------------------------------------------------- 26 Md 1 2.604546741210715e+00 2.604546741216458e+00 5.74296e-12 1.59504e-11 2 4.255035939439851e+00 4.255035939442461e+00 2.61036e-12 5.37170e-12 3 -4.536313870040357e+00 -4.536313870036676e+00 3.68061e-12 8.70681e-12 ----------------------------------------------------------------------------------------------------- 27 Md 1 4.235582205056755e+00 4.235582205059139e+00 2.38476e-12 3.95950e-12 2 -4.144425459946557e+00 -4.144425459945752e+00 8.05578e-13 3.51097e-12 3 5.750799584096651e+00 5.750799584095976e+00 6.75016e-13 9.03899e-12 ----------------------------------------------------------------------------------------------------- 28 Md 1 -2.115398130586684e+00 -2.115398130586797e+00 1.12799e-13 3.12235e-11 2 1.152723436428417e+00 1.152723436428836e+00 4.19442e-13 1.37446e-12 3 7.938596287563957e-01 7.938596287568033e-01 4.07563e-13 1.11845e-11 ----------------------------------------------------------------------------------------------------- 29 Md 1 3.196293205841423e-02 3.196293205937351e-02 9.59281e-13 2.05690e-12 2 3.453558120999922e+00 3.453558121001339e+00 1.41753e-12 1.00311e-11 3 -2.379559701650561e+00 -2.379559701650525e+00 3.59712e-14 9.51061e-12 ----------------------------------------------------------------------------------------------------- 30 Md 1 2.997803690460637e+00 2.997803690461975e+00 1.33848e-12 2.12546e-11 2 6.238354927851779e-01 6.238354927851436e-01 3.43059e-14 1.35704e-11 3 -3.878752860048098e+00 -3.878752860048796e+00 6.97220e-13 9.77929e-12 ----------------------------------------------------------------------------------------------------- 31 Md 1 1.555792309118016e+00 1.555792309118135e+00 1.18794e-13 1.48148e-12 2 -1.310931907076789e+00 -1.310931907079725e+00 2.93610e-12 6.82676e-12 3 8.172422223676769e-01 8.172422223676507e-01 2.62013e-14 1.07488e-11 ----------------------------------------------------------------------------------------------------- 32 Md 1 -4.411616007050029e+00 -4.411616007049529e+00 4.99156e-13 1.52971e-11 2 3.573622657619377e-01 3.573622657644637e-01 2.52598e-12 1.12509e-11 3 3.347591486828267e+00 3.347591486828169e+00 9.85878e-14 8.94396e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 5.12112e-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 = Mg | a0 = 3.87823104858 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -1.099652715344347e+00 -1.099652715344373e+00 2.59792e-14 1.31162e-12 2 -9.478437719467590e-01 -9.478437719468581e-01 9.91429e-14 9.31810e-13 3 -2.228235495578217e-01 -2.228235495577224e-01 9.93372e-14 2.73476e-13 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.009012241812610e+00 1.009012241812629e+00 1.90958e-14 1.41109e-12 2 1.393469281947291e+00 1.393469281947318e+00 2.68674e-14 6.93001e-13 3 -1.601133303711383e+00 -1.601133303711295e+00 8.81517e-14 2.20735e-12 ----------------------------------------------------------------------------------------------------- 3 Mg 1 5.456434418943521e-01 5.456434418943996e-01 4.75175e-14 1.58762e-13 2 -9.819371770064932e-01 -9.819371770064941e-01 8.88178e-16 5.78426e-13 3 1.435442865266926e+00 1.435442865266950e+00 2.44249e-14 1.86473e-12 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -1.665400383173614e+00 -1.665400383173505e+00 1.09246e-13 1.85296e-12 2 -1.246792172862137e+00 -1.246792172862242e+00 1.04805e-13 9.78995e-13 3 8.595998367361141e-01 8.595998367356414e-01 4.72622e-13 1.03639e-12 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -6.388915534642139e-01 -6.388915534642993e-01 8.53762e-14 1.37834e-12 2 -4.708544962644694e-01 -4.708544962645079e-01 3.85247e-14 1.72740e-12 3 1.117373557899888e-01 1.117373557899545e-01 3.42226e-14 1.07053e-13 ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.014991704789126e+00 1.014991704789057e+00 6.88338e-14 4.19598e-12 2 2.080550152367545e-01 2.080550152371802e-01 4.25687e-13 7.33275e-13 3 5.072136769587783e-02 5.072136769642194e-02 5.44106e-13 1.34170e-12 ----------------------------------------------------------------------------------------------------- 7 Mg 1 2.401332098683313e+00 2.401332098683451e+00 1.37668e-13 2.17160e-13 2 -1.218657693225234e+00 -1.218657693225462e+00 2.27374e-13 3.69704e-13 3 -2.175141131893370e+00 -2.175141131893427e+00 5.68434e-14 6.73683e-13 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -1.825415901112297e+00 -1.825415901112582e+00 2.84661e-13 4.26548e-13 2 1.257927819699245e+00 1.257927819699284e+00 3.84137e-14 5.41567e-13 3 -2.118812177445277e+00 -2.118812177445202e+00 7.50511e-14 9.74776e-13 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -2.582821273506603e+00 -2.582821273506766e+00 1.63425e-13 1.04761e-12 2 -2.980862556684980e+00 -2.980862556684876e+00 1.03917e-13 5.57554e-12 * 3 -2.239084355241929e+00 -2.239084355242419e+00 4.90274e-13 1.68709e-12 ----------------------------------------------------------------------------------------------------- 10 Mg 1 3.077070175372842e+00 3.077070175372950e+00 1.07914e-13 1.51346e-12 2 2.122975380543248e+00 2.122975380543192e+00 5.63993e-14 1.12355e-12 3 -1.867328597665814e+00 -1.867328597665834e+00 1.99840e-14 3.24407e-13 ----------------------------------------------------------------------------------------------------- 11 Mg 1 2.286470928549080e+00 2.286470928548733e+00 3.46834e-13 2.58327e-12 2 1.971236375935011e-01 1.971236375934722e-01 2.89213e-14 1.50802e-12 3 1.460296136478132e+00 1.460296136477810e+00 3.21965e-13 6.29052e-13 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -1.406315285126474e+00 -1.406315285126301e+00 1.72529e-13 1.54121e-12 2 2.004948865730964e+00 2.004948865730876e+00 8.79297e-14 1.84830e-12 3 3.075227640425637e+00 3.075227640425997e+00 3.60600e-13 1.00586e-12 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -9.232133200162114e-02 -9.232133200169822e-02 7.70772e-14 2.92023e-12 2 7.915448750213062e-01 7.915448750211427e-01 1.63536e-13 2.68008e-13 3 -3.636742676860558e-02 -3.636742676865789e-02 5.23054e-14 1.28298e-12 ----------------------------------------------------------------------------------------------------- 14 Mg 1 4.206504579065546e-01 4.206504579064426e-01 1.11966e-13 2.45803e-13 2 1.528144146700913e+00 1.528144146701053e+00 1.40332e-13 1.01741e-12 3 -1.551933334224938e+00 -1.551933334225426e+00 4.88276e-13 5.54223e-13 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.685596890250353e+00 1.685596890250391e+00 3.81917e-14 7.82485e-13 2 -2.820850562188590e+00 -2.820850562188809e+00 2.19824e-13 4.03944e-12 3 1.418595570490109e+00 1.418595570490060e+00 4.88498e-14 1.79190e-13 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -2.108748364260042e+00 -2.108748364259603e+00 4.38760e-13 7.34168e-12 * 2 1.457585069561877e+00 1.457585069561975e+00 9.76996e-14 1.21037e-12 3 1.243473928034815e-01 1.243473928033659e-01 1.15588e-13 4.31363e-13 ----------------------------------------------------------------------------------------------------- 17 Mg 1 2.018971216607489e-01 2.018971216608871e-01 1.38223e-13 8.02608e-13 2 2.072649611324322e-01 2.072649611323051e-01 1.27093e-13 5.10952e-13 3 -6.256076587584965e-02 -6.256076587578945e-02 6.02018e-14 5.76303e-13 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.363156281816707e+00 -1.363156281816437e+00 2.69562e-13 3.84803e-13 2 -2.822479689710239e+00 -2.822479689709610e+00 6.28830e-13 4.96936e-13 3 -1.498279818755242e+00 -1.498279818755494e+00 2.51354e-13 1.00031e-12 ----------------------------------------------------------------------------------------------------- 19 Mg 1 -5.793892739474499e-01 -5.793892739475028e-01 5.29576e-14 2.00062e-12 2 -3.942814984155087e-01 -3.942814984154568e-01 5.19029e-14 3.51441e-13 3 9.672252093854510e-02 9.672252093833542e-02 2.09679e-13 6.73350e-14 ----------------------------------------------------------------------------------------------------- 20 Mg 1 5.779614736198535e-02 5.779614736195737e-02 2.79846e-14 5.88217e-13 2 -4.936670835180421e-01 -4.936670835178682e-01 1.73861e-13 1.35236e-12 3 3.757271285733800e-01 3.757271285733849e-01 4.88498e-15 1.35769e-12 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.408406876096421e+00 -3.408406876096342e+00 7.94920e-14 2.07834e-12 2 -3.473915374442435e+00 -3.473915374442706e+00 2.71339e-13 1.11333e-12 3 1.243640184393395e+00 1.243640184392177e+00 1.21836e-12 1.59561e-12 ----------------------------------------------------------------------------------------------------- 22 Mg 1 6.151050585205911e+00 6.151050585206240e+00 3.29514e-13 1.12159e-11 * 2 2.865640087459433e+00 2.865640087459418e+00 1.46549e-14 5.12479e-13 3 -2.627108503354293e+00 -2.627108503353567e+00 7.25198e-13 2.01528e-12 ----------------------------------------------------------------------------------------------------- 23 Mg 1 1.066385585046538e+00 1.066385585046770e+00 2.31815e-13 1.18927e-12 2 -1.743793710913794e+00 -1.743793710913746e+00 4.79616e-14 4.30656e-12 3 9.413318559581202e-01 9.413318559579387e-01 1.81521e-13 7.87370e-13 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -3.790644817801465e+00 -3.790644817801677e+00 2.12275e-13 1.65690e-12 2 1.048497907441701e+00 1.048497907441613e+00 8.79297e-14 3.58380e-13 3 4.835184675962136e+00 4.835184675961925e+00 2.11386e-13 6.51212e-12 * ----------------------------------------------------------------------------------------------------- 25 Mg 1 -8.561058551267359e-01 -8.561058551267074e-01 2.84217e-14 1.51834e-12 2 1.075490183234416e+00 1.075490183234231e+00 1.84519e-13 5.54001e-13 3 -6.851374074077681e-01 -6.851374074077790e-01 1.08802e-14 1.38989e-12 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -1.007369617862097e-02 -1.007369617865498e-02 3.40127e-14 6.01807e-13 2 2.629550601412272e-01 2.629550601413140e-01 8.68194e-14 4.61908e-13 3 -1.346031174868619e+00 -1.346031174868688e+00 6.83897e-14 1.82543e-12 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -5.909875911260033e-01 -5.909875911268762e-01 8.72857e-13 1.11477e-12 2 5.601750697006427e-01 5.601750697007223e-01 7.96030e-14 5.58109e-13 3 2.013171596521428e+00 2.013171596521441e+00 1.28786e-14 6.53699e-13 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -4.484901409897920e-01 -4.484901409896414e-01 1.50546e-13 1.58468e-12 2 -5.527391869506653e-02 -5.527391869482746e-02 2.39073e-13 4.16077e-13 3 4.445310098187768e-01 4.445310098187296e-01 4.71845e-14 2.25209e-12 ----------------------------------------------------------------------------------------------------- 29 Mg 1 1.284303596184562e+00 1.284303596184665e+00 1.02807e-13 9.78329e-13 2 2.009907578066885e+00 2.009907578066804e+00 8.03801e-14 4.31211e-13 3 -1.457936838358514e+00 -1.457936838358784e+00 2.69340e-13 2.07501e-12 ----------------------------------------------------------------------------------------------------- 30 Mg 1 1.791526246260530e-01 1.791526246260046e-01 4.83780e-14 1.59678e-13 2 3.328030864842154e+00 3.328030864841823e+00 3.31291e-13 3.50964e-12 3 -3.221577232074551e+00 -3.221577232074525e+00 2.66454e-14 2.20401e-12 ----------------------------------------------------------------------------------------------------- 31 Mg 1 9.752502363252282e-01 9.752502363252527e-01 2.44249e-14 5.71965e-12 * 2 -2.885892281126727e+00 -2.885892281126881e+00 1.53655e-13 4.47642e-12 3 3.314651351679725e+00 3.314651351680609e+00 8.83293e-13 2.38387e-12 ----------------------------------------------------------------------------------------------------- 32 Mg 1 1.102175054031493e-01 1.102175054032653e-01 1.15991e-13 5.12340e-13 2 2.173661829464825e-01 2.173661829464662e-01 1.63203e-14 5.29243e-13 3 9.103271276722028e-01 9.103271276724418e-01 2.39031e-13 1.13132e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 1.07274e-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 = Mn | a0 = 3.82322978973 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.477334575164473e-01 3.477334575179775e-01 1.53022e-12 8.58463e-11 * 2 -1.642764273113830e+00 -1.642764273112806e+00 1.02385e-12 6.03029e-12 3 -1.736876699129857e+00 -1.736876699128841e+00 1.01563e-12 8.37330e-13 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -5.349257252972809e+00 -5.349257252971876e+00 9.32587e-13 1.15223e-11 2 -7.323048588543377e+00 -7.323048588544973e+00 1.59606e-12 8.17746e-12 3 -2.729113740367555e+00 -2.729113740366432e+00 1.12310e-12 1.74589e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 2.252341557099314e+01 2.252341557099272e+01 4.19220e-13 4.35563e-12 2 -1.375122331033664e+01 -1.375122331033776e+01 1.11555e-12 1.66835e-11 3 -1.042082106314050e+01 -1.042082106314187e+01 1.37668e-12 5.39124e-12 ----------------------------------------------------------------------------------------------------- 4 Mn 1 -1.714312869329861e+01 -1.714312869330276e+01 4.14602e-12 8.73968e-12 2 1.631683123486300e+01 1.631683123486313e+01 1.38556e-13 1.47793e-12 3 -8.781862644083024e+00 -8.781862644084244e+00 1.22036e-12 9.65983e-12 ----------------------------------------------------------------------------------------------------- 5 Mn 1 -1.434998701122487e+01 -1.434998701122264e+01 2.22578e-12 8.79474e-12 2 -1.696575813743031e+01 -1.696575813743019e+01 1.20792e-13 1.09512e-09 * 3 -4.031379814279680e+00 -4.031379814281205e+00 1.52589e-12 1.79670e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.499500976576339e+01 1.499500976576431e+01 9.14824e-13 5.07505e-12 2 9.351880989700934e+00 9.351880989701943e+00 1.00897e-12 3.74456e-12 3 -8.063805655750361e+00 -8.063805655748054e+00 2.30749e-12 5.01394e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 7.346392854260484e+00 7.346392854257687e+00 2.79776e-12 5.07594e-12 2 -2.702802883424099e+00 -2.702802883424332e+00 2.32703e-13 1.26597e-11 3 -7.309986273560038e-01 -7.309986273551574e-01 8.46434e-13 1.72915e-11 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -1.438465903521816e+01 -1.438465903521721e+01 9.50351e-13 7.57261e-12 2 -7.660865188541209e+00 -7.660865188542632e+00 1.42286e-12 2.07478e-12 3 6.901535362380181e+00 6.901535362380574e+00 3.93463e-13 4.72866e-12 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -6.679641730692722e+00 -6.679641730694806e+00 2.08455e-12 1.05480e-11 2 -7.111493874922808e+00 -7.111493874923395e+00 5.87086e-13 1.35749e-11 3 1.292048137210885e+00 1.292048137210957e+00 7.21645e-14 4.20486e-12 ----------------------------------------------------------------------------------------------------- 10 Mn 1 5.317019714518703e+00 5.317019714518728e+00 2.48690e-14 1.17817e-11 2 8.521069976573379e+00 8.521069976572143e+00 1.23634e-12 1.79874e-11 3 1.634304824338045e+00 1.634304824339267e+00 1.22236e-12 1.02836e-11 ----------------------------------------------------------------------------------------------------- 11 Mn 1 8.147752983359259e-01 8.147752983357391e-01 1.86740e-13 1.87039e-11 2 2.046283078014108e+01 2.046283078014044e+01 6.32383e-13 1.45306e-11 3 -1.261881523235421e+01 -1.261881523235443e+01 2.18492e-13 8.47855e-12 ----------------------------------------------------------------------------------------------------- 12 Mn 1 -1.420465080652271e+00 -1.420465080653522e+00 1.25100e-12 1.60492e-11 2 8.251280882177129e+00 8.251280882178403e+00 1.27365e-12 3.18163e-11 3 -1.020783572748531e+01 -1.020783572748143e+01 3.87779e-12 1.86482e-11 ----------------------------------------------------------------------------------------------------- 13 Mn 1 5.258205097084961e+00 5.258205097088128e+00 3.16724e-12 1.95683e-11 2 4.359145595160959e+00 4.359145595159439e+00 1.51967e-12 1.87059e-11 3 -1.021549646101524e+00 -1.021549646103010e+00 1.48570e-12 1.13078e-11 ----------------------------------------------------------------------------------------------------- 14 Mn 1 2.993143158546516e-01 2.993143158555304e-01 8.78797e-13 1.89249e-11 2 4.657114624910457e+00 4.657114624909558e+00 8.98837e-13 1.64322e-11 3 -3.859106402861998e+00 -3.859106402861623e+00 3.74811e-13 1.93836e-11 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.123115914900574e+01 1.123115914900653e+01 7.94032e-13 1.05445e-11 2 1.239352468732885e+01 1.239352468732936e+01 5.13367e-13 5.38236e-12 3 8.023476695074475e+00 8.023476695074265e+00 2.09610e-13 7.16938e-12 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -1.550792298493572e+00 -1.550792298492849e+00 7.23421e-13 1.71707e-11 2 -1.696960198061054e+00 -1.696960198061079e+00 2.46470e-14 7.73648e-12 3 -1.885412879785947e+00 -1.885412879784025e+00 1.92224e-12 8.74589e-12 ----------------------------------------------------------------------------------------------------- 17 Mn 1 -9.773041014921260e+00 -9.773041014919716e+00 1.54365e-12 1.02904e-11 2 -5.272852063944065e+00 -5.272852063945039e+00 9.74332e-13 1.58504e-11 3 1.412499647043562e+01 1.412499647043618e+01 5.63105e-13 8.36936e-10 * ----------------------------------------------------------------------------------------------------- 18 Mn 1 3.605174965845701e+00 3.605174965843736e+00 1.96465e-12 1.96706e-10 * 2 -1.162751713980774e+01 -1.162751713980467e+01 3.07487e-12 1.38378e-11 3 2.235810337405828e+01 2.235810337405919e+01 9.05942e-13 1.81224e-11 ----------------------------------------------------------------------------------------------------- 19 Mn 1 -4.976054211900854e-01 -4.976054211978538e-01 7.76840e-12 2.63933e-11 2 -6.959295451339449e+00 -6.959295451338781e+00 6.67910e-13 6.21103e-12 3 -1.128952597777989e+00 -1.128952597778617e+00 6.27498e-13 1.69642e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -4.466860873575495e+00 -4.466860873575532e+00 3.64153e-14 1.67191e-11 2 1.016056605585176e+00 1.016056605580917e+00 4.25948e-12 1.64648e-11 3 -9.367093871424980e-01 -9.367093871425791e-01 8.11573e-14 2.09666e-12 ----------------------------------------------------------------------------------------------------- 21 Mn 1 -1.416665968437403e+01 -1.416665968437456e+01 5.27578e-13 8.00959e-12 2 -8.607727852579115e+00 -8.607727852578247e+00 8.68638e-13 1.75326e-11 3 -1.659941247654404e+01 -1.659941247654417e+01 1.27898e-13 1.22924e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 8.964050915207331e+00 8.964050915208642e+00 1.31095e-12 3.84404e-12 2 -3.105754376939557e+00 -3.105754376937576e+00 1.98108e-12 2.35265e-11 3 6.666580625642761e-01 6.666580625642160e-01 6.00631e-14 2.78064e-11 ----------------------------------------------------------------------------------------------------- 23 Mn 1 1.023468681104128e+01 1.023468681104215e+01 8.68638e-13 1.10187e-11 2 -3.592867036414489e+00 -3.592867036424804e+00 1.03153e-11 2.85896e-11 3 1.045074455377666e+01 1.045074455377972e+01 3.06599e-12 2.69331e-11 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.023531912637807e+00 1.023531912640793e+00 2.98628e-12 1.15346e-11 2 1.468488522792865e+01 1.468488522792729e+01 1.36247e-12 2.02220e-11 3 1.011331604636746e+01 1.011331604636388e+01 3.58469e-12 7.66498e-12 ----------------------------------------------------------------------------------------------------- 25 Mn 1 -6.851585989498648e+00 -6.851585989498720e+00 7.19425e-14 2.87654e-11 2 -1.544478683711389e+01 -1.544478683711739e+01 3.49942e-12 1.39160e-11 3 5.904940405051227e+00 5.904940405050418e+00 8.09131e-13 3.94387e-11 ----------------------------------------------------------------------------------------------------- 26 Mn 1 1.340937450033556e+01 1.340937450033691e+01 1.35181e-12 2.08438e-11 2 5.521919744905123e+00 5.521919744906557e+00 1.43441e-12 8.39862e-12 3 -4.635789344848564e-01 -4.635789344833015e-01 1.55487e-12 3.49148e-12 ----------------------------------------------------------------------------------------------------- 27 Mn 1 1.742641653324380e+00 1.742641653328327e+00 3.94684e-12 2.43692e-11 2 4.889789858115321e+00 4.889789858116418e+00 1.09690e-12 2.30554e-10 * 3 2.476167099883215e+00 2.476167099881446e+00 1.76970e-12 5.54579e-12 ----------------------------------------------------------------------------------------------------- 28 Mn 1 -3.068087506161987e+00 -3.068087506164001e+00 2.01439e-12 9.77796e-12 2 -6.214418344033554e-01 -6.214418344013963e-01 1.95910e-12 1.14805e-11 3 2.827876613199273e+00 2.827876613201182e+00 1.90870e-12 8.34399e-12 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -1.419448779621968e+01 -1.419448779621804e+01 1.64313e-12 3.01714e-11 2 1.985080365843150e-01 1.985080365825604e-01 1.75454e-12 3.20799e-12 3 -2.924304886405238e+00 -2.924304886405151e+00 8.70415e-14 1.68559e-11 ----------------------------------------------------------------------------------------------------- 30 Mn 1 6.707248123202399e+00 6.707248123201966e+00 4.33431e-13 1.38583e-10 * 2 9.277663763969006e+00 9.277663763968743e+00 2.62901e-13 2.30873e-11 3 -5.758566985293056e+00 -5.758566985292702e+00 3.54383e-13 2.21849e-11 ----------------------------------------------------------------------------------------------------- 31 Mn 1 4.985994304773791e+00 4.985994304772638e+00 1.15286e-12 1.14415e-11 2 -8.554855345615914e+00 -8.554855345614678e+00 1.23634e-12 1.87228e-12 3 7.888682513361961e+00 7.888682513359497e+00 2.46381e-12 2.78364e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 -4.909469021207487e+00 -4.909469021208189e+00 7.01661e-13 8.26450e-12 2 2.739512384587538e+00 2.739512384585313e+00 2.22533e-12 1.17377e-11 3 -7.637467573579181e-01 -7.637467573570776e-01 8.40439e-13 1.54983e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 1.56116e-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 = 4.23580932617 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -6.438781260711566e+01 -6.438781260710958e+01 6.08225e-12 7.46638e-11 2 -6.857089891638435e+01 -6.857089891638705e+01 2.70006e-12 3.39782e-11 3 -1.373904572094945e+01 -1.373904572094635e+01 3.09264e-12 6.98055e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.494892181419942e+01 4.494892181419942e+01 0.00000e+00 1.51417e-11 2 9.095984225986703e+01 9.095984225986481e+01 2.21689e-12 4.05151e-11 3 -2.117987554114469e+01 -2.117987554114570e+01 1.00897e-12 1.29887e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 -6.484040257380323e+01 -6.484040257381268e+01 9.45022e-12 7.01448e-11 2 -6.613366365240161e+01 -6.613366365240634e+01 4.73221e-12 6.71321e-11 3 4.561905905794622e+01 4.561905905795518e+01 8.95284e-12 4.95533e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.185340661046312e+01 -1.185340661046666e+01 3.54028e-12 7.22853e-11 2 6.518764976055284e+01 6.518764976055677e+01 3.92220e-12 1.32005e-10 3 -4.625298523472601e+01 -4.625298523473687e+01 1.08571e-11 9.85807e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 2.293665276419592e+01 2.293665276418666e+01 9.26192e-12 2.23288e-11 2 -7.080702321649792e+01 -7.080702321650666e+01 8.73968e-12 4.34852e-11 3 -9.559364884326857e+01 -9.559364884326767e+01 8.95284e-13 5.50244e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 9.876561902299335e+01 9.876561902300128e+01 7.92966e-12 4.76064e-12 2 -5.271217642645101e+01 -5.271217642643875e+01 1.22640e-11 1.16586e-10 3 -1.476723143362327e+01 -1.476723143361789e+01 5.37881e-12 9.96536e-12 ----------------------------------------------------------------------------------------------------- 7 Mo 1 4.351524605921482e+01 4.351524605921460e+01 2.27374e-13 7.50475e-11 2 -1.172147885599128e+02 -1.172147885598989e+02 1.38982e-11 5.09175e-11 3 -9.172394677262275e+01 -9.172394677262555e+01 2.79954e-12 1.10802e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 1.214521794762183e+01 1.214521794762596e+01 4.13003e-12 3.48290e-11 2 1.344567702548840e+02 1.344567702548894e+02 5.34328e-12 5.02780e-11 3 1.032859795406832e+02 1.032859795406842e+02 9.37916e-13 1.29177e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -4.839462813387135e+01 -4.839462813388781e+01 1.64633e-11 1.83320e-11 2 -6.349330105382535e+01 -6.349330105384122e+01 1.58735e-11 2.23849e-10 3 -5.009211655916671e+01 -5.009211655917379e+01 7.07701e-12 4.70379e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 3.607501052668241e+01 3.607501052668029e+01 2.11742e-12 1.14753e-10 2 3.017612960963293e+01 3.017612960964329e+01 1.03597e-11 4.19327e-11 3 -2.532292665470131e+01 -2.532292665470211e+01 7.99361e-13 6.47802e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 7.237401133148994e+01 7.237401133149069e+01 7.53175e-13 1.99961e-10 2 -9.102702872670771e+01 -9.102702872672062e+01 1.29035e-11 1.34108e-10 3 -5.796678575262433e+01 -5.796678575256103e+01 6.32951e-11 1.08194e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -5.781399821736654e+01 -5.781399821736925e+01 2.70717e-12 2.50182e-11 2 7.879820776237365e+01 7.879820776236294e+01 1.07150e-11 8.81357e-11 3 3.384283474014708e+01 3.384283474015688e+01 9.80549e-12 1.39956e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.251165364982298e+02 -1.251165364982235e+02 6.32383e-12 5.25091e-11 2 3.607294577369677e+01 3.607294577371847e+01 2.16929e-11 8.75460e-11 3 -4.316560531293742e+01 -4.316560531293161e+01 5.81224e-12 2.06697e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 5.394723363619228e+01 5.394723363617836e+01 1.39195e-11 3.35895e-10 2 7.622379443445121e+01 7.622379443444301e+01 8.19966e-12 2.97291e-11 3 -7.294887676756682e+01 -7.294887676751628e+01 5.05338e-11 7.03722e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 1.492958150405338e+02 1.492958150405291e+02 4.63274e-12 1.77351e-11 2 -1.888861499874267e+02 -1.888861499874220e+02 4.74643e-12 2.92914e-10 3 -7.039368291217354e+00 -7.039368291206785e+00 1.05693e-11 1.78835e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -1.159542000497384e+02 -1.159542000497558e+02 1.73230e-11 7.99929e-11 2 1.099698057526356e+02 1.099698057526477e+02 1.21076e-11 1.46230e-10 3 4.937069151394217e+00 4.937069151391452e+00 2.76490e-12 1.49967e-10 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -9.983374398895215e+00 -9.983374398889826e+00 5.38947e-12 3.96305e-11 2 -5.333827833128318e+01 -5.333827833124816e+01 3.50227e-11 4.83595e-11 3 3.046127694265703e+01 3.046127694264426e+01 1.27685e-11 1.00297e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 4.400951973762337e+01 4.400951973761330e+01 1.00755e-11 1.22554e-10 2 -4.467225081439413e+01 -4.467225081439294e+01 1.19371e-12 1.19940e-11 3 2.620229548979565e+01 2.620229548980650e+01 1.08500e-11 5.56781e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 6.604188985505382e+01 6.604188985505969e+01 5.86908e-12 3.61808e-11 2 -5.509775305564134e+01 -5.509775305563385e+01 7.49623e-12 6.05098e-11 3 9.042893351019732e+00 9.042893351023924e+00 4.19220e-12 4.38742e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -5.661575185426745e+01 -5.661575185425773e+01 9.72022e-12 2.10157e-10 2 5.393590218429203e+01 5.393590218428934e+01 2.68585e-12 1.05054e-10 3 1.214977540526964e+01 1.214977540527529e+01 5.65770e-12 4.01439e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.307943851887905e+02 -1.307943851887917e+02 1.13687e-12 6.93205e-11 2 -1.143689383886929e+02 -1.143689383886923e+02 6.53699e-13 3.62093e-11 3 -1.983632890903361e+01 -1.983632890901583e+01 1.77813e-11 1.83960e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 1.070506304909661e+02 1.070506304909855e+02 1.94689e-11 1.07585e-08 * 2 1.982473708693122e+02 1.982473708693211e+02 8.83915e-12 1.20167e-10 3 2.701996573402552e+01 2.701996573402590e+01 3.83693e-13 3.20988e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 3.640877833327672e+01 3.640877833327763e+01 9.09495e-13 4.41176e-11 2 -2.773973039724853e+01 -2.773973039726334e+01 1.48148e-11 8.93294e-11 3 5.089159936564781e+01 5.089159936564733e+01 4.76064e-13 2.39382e-11 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -3.151595623651101e+01 -3.151595623652714e+01 1.61329e-11 3.26459e-11 2 -4.213441791026896e+01 -4.213441791027451e+01 5.55644e-12 1.69180e-10 3 4.059431499670953e+01 4.059431499669332e+01 1.62075e-11 5.34044e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -4.598408540808646e+01 -4.598408540807620e+01 1.02531e-11 1.37852e-10 2 -1.080154520927941e+01 -1.080154520927850e+01 9.09495e-13 5.96483e-11 3 -1.492440369563906e+01 -1.492440369565677e+01 1.77156e-11 1.43014e-10 ----------------------------------------------------------------------------------------------------- 26 Mo 1 3.146803270509995e+00 3.146803270502341e+00 7.65432e-12 7.50955e-11 2 5.829682297315342e+01 5.829682297313727e+01 1.61435e-11 6.54623e-11 3 6.967574260696546e+01 6.967574260695106e+01 1.43956e-11 2.58211e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -3.041951699222137e+01 -3.041951699224212e+01 2.07514e-11 5.87903e-11 2 4.674864053111519e+01 4.674864053110135e+01 1.38414e-11 5.72413e-11 3 1.085282015325720e+01 1.085282015325230e+01 4.90097e-12 4.99405e-11 ----------------------------------------------------------------------------------------------------- 28 Mo 1 4.031720159801791e+00 4.031720159812513e+00 1.07212e-11 5.07816e-11 2 2.197251957535141e+01 2.197251957536264e+01 1.12266e-11 7.02087e-11 3 2.136505748075321e+01 2.136505748074902e+01 4.19575e-12 1.22881e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -1.909039318351291e+02 -1.909039318351072e+02 2.18847e-11 1.81274e-10 2 -5.061513981298560e+01 -5.061513981297715e+01 8.45546e-12 9.35074e-12 3 -1.314250135573460e+02 -1.314250135573117e+02 3.43050e-11 9.77025e-10 * ----------------------------------------------------------------------------------------------------- 30 Mo 1 4.058140510298555e+01 4.058140510298657e+01 1.01608e-12 8.14993e-11 2 7.371799429169454e+01 7.371799429170352e+01 8.98126e-12 1.20679e-10 3 3.859325621138704e+01 3.859325621145343e+01 6.63931e-11 2.02078e-11 ----------------------------------------------------------------------------------------------------- 31 Mo 1 1.796566631504237e+02 1.796566631505054e+02 8.17124e-11 1.28210e-10 2 -1.069306716235384e+01 -1.069306716235102e+01 2.81730e-12 5.95595e-11 3 1.430553171386681e+02 1.430553171386622e+02 5.85487e-12 9.26264e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -3.035315163927536e+01 -3.035315163933093e+01 5.55680e-11 8.38973e-11 2 5.354175558874238e+01 5.354175558874018e+01 2.19558e-12 1.29823e-10 3 3.838890168024066e+01 3.838890168024488e+01 4.22062e-12 9.66622e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 2.65921e-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 = 3.54817771912 | (Configuration in file "config-Mt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mt 1 -5.160634761875544e+00 -5.160634761884708e+00 9.16422e-12 4.31690e-11 2 6.911874656316678e+00 6.911874656327599e+00 1.09210e-11 1.81011e-11 3 -5.313227511269497e+00 -5.313227511278192e+00 8.69438e-12 1.71410e-11 ----------------------------------------------------------------------------------------------------- 2 Mt 1 9.235295044913441e+01 9.235295044914203e+01 7.61702e-12 3.29692e-11 2 -1.189588404347165e+02 -1.189588404346964e+02 2.00799e-11 2.79243e-11 3 -5.375009623553860e+00 -5.375009623553829e+00 3.01981e-14 6.10623e-12 ----------------------------------------------------------------------------------------------------- 3 Mt 1 -2.640944439054885e+01 -2.640944439054386e+01 4.99156e-12 3.61240e-11 2 -6.417382120699187e+00 -6.417382120695120e+00 4.06608e-12 1.56488e-11 3 1.912924124087031e+01 1.912924124087415e+01 3.84048e-12 3.67528e-11 ----------------------------------------------------------------------------------------------------- 4 Mt 1 1.760089145485267e+00 1.760089145486230e+00 9.63229e-13 7.45690e-11 2 -3.762141548356469e+01 -3.762141548358094e+01 1.62501e-11 1.38698e-11 3 -3.570568982845271e+01 -3.570568982844629e+01 6.41620e-12 1.47224e-11 ----------------------------------------------------------------------------------------------------- 5 Mt 1 1.290443375681138e+01 1.290443375679976e+01 1.16227e-11 5.53690e-11 2 -1.283704790631681e+00 -1.283704790632952e+00 1.27143e-12 2.47562e-11 3 -2.133959160174992e+01 -2.133959160174159e+01 8.32756e-12 4.37019e-11 ----------------------------------------------------------------------------------------------------- 6 Mt 1 -6.837277546617424e+00 -6.837277546610225e+00 7.19957e-12 4.69411e-11 2 1.284494018480470e+00 1.284494018471584e+00 8.88600e-12 2.26792e-11 3 -6.803776575476082e+00 -6.803776575478114e+00 2.03215e-12 1.55849e-11 ----------------------------------------------------------------------------------------------------- 7 Mt 1 -3.559455805718074e+00 -3.559455805716079e+00 1.99529e-12 6.37255e-11 2 -1.402765379527496e+00 -1.402765379528617e+00 1.12155e-12 2.01014e-10 3 1.601401604151240e+01 1.601401604151293e+01 5.36460e-13 8.57483e-11 ----------------------------------------------------------------------------------------------------- 8 Mt 1 3.622511944842130e+01 3.622511944842174e+01 4.40536e-13 1.68257e-11 2 2.831926365284432e+01 2.831926365283856e+01 5.75895e-12 4.17515e-11 3 -9.418089742376277e+01 -9.418089742372294e+01 3.98330e-11 7.42659e-11 ----------------------------------------------------------------------------------------------------- 9 Mt 1 -1.253349292182539e+02 -1.253349292182450e+02 8.88178e-12 4.00178e-11 2 8.892856271290263e+01 8.892856271290955e+01 6.92069e-12 1.70758e-10 3 -2.830263781019686e+01 -2.830263781019078e+01 6.07869e-12 8.36202e-11 ----------------------------------------------------------------------------------------------------- 10 Mt 1 7.944785109057983e+01 7.944785109057879e+01 1.03739e-12 3.83693e-11 2 3.202191951476865e+01 3.202191951476858e+01 7.81597e-14 3.47029e-11 3 -1.191439609661986e+02 -1.191439609661845e+02 1.41114e-11 2.19416e-11 ----------------------------------------------------------------------------------------------------- 11 Mt 1 1.887118512456596e+02 1.887118512456437e+02 1.59446e-11 6.93490e-12 2 -2.093366724321482e+02 -2.093366724321337e+02 1.45235e-11 6.97753e-11 3 5.478937469751961e+01 5.478937469752216e+01 2.54374e-12 9.35856e-11 ----------------------------------------------------------------------------------------------------- 12 Mt 1 -2.832233078554972e+02 -2.832233078555055e+02 8.24230e-12 1.02887e-11 2 1.679456796305494e+02 1.679456796305879e+02 3.84546e-11 1.05871e-10 3 7.315632794088621e+01 7.315632794087276e+01 1.34577e-11 6.43183e-11 ----------------------------------------------------------------------------------------------------- 13 Mt 1 -2.094056323426417e+01 -2.094056323426177e+01 2.39808e-12 3.06848e-11 2 -7.510924002068569e+00 -7.510924002067277e+00 1.29230e-12 3.02487e-11 3 -2.992095543817205e+00 -2.992095543799355e+00 1.78506e-11 4.97726e-11 ----------------------------------------------------------------------------------------------------- 14 Mt 1 8.672770810135878e+00 8.672770810128920e+00 6.95799e-12 4.52083e-12 2 6.545876458504094e+01 6.545876458504722e+01 6.28120e-12 2.99551e-10 * 3 -5.669681296587939e+01 -5.669681296588575e+01 6.36646e-12 3.10578e-11 ----------------------------------------------------------------------------------------------------- 15 Mt 1 1.699115431886364e+01 1.699115431885901e+01 4.63274e-12 1.70925e-10 2 -4.380898294481721e+01 -4.380898294481668e+01 5.25802e-13 5.75504e-10 * 3 7.559847878966031e+01 7.559847878966978e+01 9.47864e-12 5.07754e-11 ----------------------------------------------------------------------------------------------------- 16 Mt 1 1.629864960610416e+02 1.629864960610305e+02 1.10560e-11 1.06439e-10 2 -1.460430471704661e+01 -1.460430471704173e+01 4.88320e-12 1.14772e-10 3 -9.586800403121035e+01 -9.586800403118990e+01 2.04494e-11 7.32285e-11 ----------------------------------------------------------------------------------------------------- 17 Mt 1 -6.847435852633171e+01 -6.847435852632849e+01 3.22586e-12 1.42180e-10 2 -3.606108785456479e+01 -3.606108785457255e+01 7.75913e-12 9.81117e-11 3 -9.443786478199750e+01 -9.443786478201305e+01 1.55467e-11 1.51132e-10 ----------------------------------------------------------------------------------------------------- 18 Mt 1 -4.429058385685554e+01 -4.429058385684139e+01 1.41540e-11 4.65405e-11 2 1.074124418448511e+02 1.074124418448346e+02 1.64846e-11 1.43487e-10 3 -4.632980946367774e+01 -4.632980946366475e+01 1.29887e-11 4.68319e-11 ----------------------------------------------------------------------------------------------------- 19 Mt 1 7.051028210120583e+01 7.051028210120646e+01 6.25278e-13 2.54374e-11 2 -8.499878093442202e+01 -8.499878093441673e+01 5.28644e-12 2.31637e-11 3 1.423032647125975e+02 1.423032647125747e+02 2.27658e-11 3.38218e-11 ----------------------------------------------------------------------------------------------------- 20 Mt 1 -3.969981960653934e+01 -3.969981960654842e+01 9.08074e-12 6.11422e-11 2 -5.768973909500921e+01 -5.768973909501916e+01 9.95470e-12 1.39146e-10 3 1.223672791951677e+02 1.223672791951626e+02 5.01643e-12 1.21170e-09 * ----------------------------------------------------------------------------------------------------- 21 Mt 1 5.082194853691566e+01 5.082194853691734e+01 1.67688e-12 7.26388e-11 2 -7.277481739731981e+01 -7.277481739731762e+01 2.18847e-12 1.28125e-10 3 3.402399351375274e+01 3.402399351373645e+01 1.62927e-11 9.17098e-11 ----------------------------------------------------------------------------------------------------- 22 Mt 1 7.116227272792378e+01 7.116227272791370e+01 1.00755e-11 1.33824e-10 2 4.577297106318630e+01 4.577297106319938e+01 1.30811e-11 5.16422e-11 3 -9.288181975767594e+01 -9.288181975770316e+01 2.72138e-11 3.75309e-11 ----------------------------------------------------------------------------------------------------- 23 Mt 1 4.264766168242523e+00 4.264766168245447e+00 2.92388e-12 7.30394e-11 2 -6.281216080598691e+01 -6.281216080596509e+01 2.18137e-11 6.30962e-11 3 3.359409045667738e+01 3.359409045668364e+01 6.25988e-12 6.70539e-11 ----------------------------------------------------------------------------------------------------- 24 Mt 1 -6.714852547033956e+01 -6.714852547033560e+01 3.96483e-12 8.36593e-11 2 -1.696379039392152e+00 -1.696379039391640e+00 5.12701e-13 2.15005e-10 3 5.616782341900783e+01 5.616782341900515e+01 2.68585e-12 9.65485e-11 ----------------------------------------------------------------------------------------------------- 25 Mt 1 -1.055979668951042e+01 -1.055979668951811e+01 7.68807e-12 7.52518e-11 2 1.435497618779063e+02 1.435497618778899e+02 1.63425e-11 4.28599e-11 3 -9.573958710360068e+01 -9.573958710359136e+01 9.32232e-12 5.59055e-11 ----------------------------------------------------------------------------------------------------- 26 Mt 1 -1.179822734911893e+02 -1.179822734912359e+02 4.65405e-11 7.33138e-11 2 1.629322060842754e+01 1.629322060843903e+01 1.14930e-11 3.48095e-11 3 1.319258482534958e+02 1.319258482534954e+02 4.54747e-13 1.02261e-10 ----------------------------------------------------------------------------------------------------- 27 Mt 1 5.190386013093536e+01 5.190386013093487e+01 4.90274e-13 5.23173e-11 2 -1.672317837851412e+01 -1.672317837851042e+01 3.70548e-12 1.59304e-11 3 2.657797983760836e+01 2.657797983760494e+01 3.42482e-12 4.39496e-10 * ----------------------------------------------------------------------------------------------------- 28 Mt 1 -9.897498193948913e+00 -9.897498193955084e+00 6.17106e-12 7.43903e-11 2 1.344974040882196e+01 1.344974040881361e+01 8.34532e-12 9.60600e-11 3 -2.860129503249315e+00 -2.860129503251807e+00 2.49134e-12 2.66263e-11 ----------------------------------------------------------------------------------------------------- 29 Mt 1 -1.568919664160095e+01 -1.568919664159266e+01 8.29203e-12 4.54889e-11 2 5.682688958750261e+01 5.682688958747970e+01 2.29079e-11 6.15614e-11 3 2.696966617431081e+01 2.696966617432941e+01 1.85985e-11 1.00471e-11 ----------------------------------------------------------------------------------------------------- 30 Mt 1 -4.183913820566092e+00 -4.183913820565697e+00 3.95239e-13 2.85150e-11 2 9.217794166229208e+00 9.217794166231236e+00 2.02860e-12 4.65992e-11 3 -2.006433067265429e+01 -2.006433067265857e+01 4.28102e-12 4.97380e-11 ----------------------------------------------------------------------------------------------------- 31 Mt 1 1.075663890389530e+02 1.075663890389574e+02 4.37694e-12 1.06880e-10 2 -1.132965548281542e+02 -1.132965548281500e+02 4.29168e-12 5.83071e-11 3 8.598677655318447e+00 8.598677655322110e+00 3.66285e-12 4.87965e-11 ----------------------------------------------------------------------------------------------------- 32 Mt 1 -1.068906559206519e+02 -1.068906559206621e+02 1.01892e-11 1.06681e-10 2 1.036043123107553e+02 1.036043123107515e+02 3.79430e-12 8.34319e-11 3 2.819183236037421e+00 2.819183236037607e+00 1.85185e-13 7.47948e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 6.91790e-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 = 1.95287799835 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.224768812982168e+02 -1.224768812982303e+02 1.34861e-11 1.19663e-08 2 -3.677666902161017e+02 -3.677666902178494e+02 1.74771e-09 3.70534e-09 3 -3.512126075238202e+02 -3.512126075248907e+02 1.07048e-09 7.69370e-09 ----------------------------------------------------------------------------------------------------- 2 N 1 -6.613230060769031e+03 -6.613230060768105e+03 9.25866e-10 5.42514e-09 2 6.932144410104660e+03 6.932144410100838e+03 3.82170e-09 8.63383e-09 3 1.658938516483299e+02 1.658938516476541e+02 6.75726e-10 4.44930e-09 ----------------------------------------------------------------------------------------------------- 3 N 1 1.108198478291894e+03 1.108198478291411e+03 4.82714e-10 5.03610e-09 2 -1.538096636295564e+02 -1.538096636297479e+02 1.91562e-10 5.20120e-09 3 -1.564014149325275e+03 -1.564014149324693e+03 5.82759e-10 3.37582e-09 ----------------------------------------------------------------------------------------------------- 4 N 1 -1.996845915467712e+04 -1.996845915468207e+04 4.94765e-09 2.45200e-07 * 2 -1.117077920484387e+05 -1.117077920484383e+05 3.92902e-10 1.69384e-08 3 1.166373610239216e+05 1.166373610239279e+05 6.24277e-09 4.19677e-08 ----------------------------------------------------------------------------------------------------- 5 N 1 5.748324387200692e+03 5.748324387200413e+03 2.79215e-10 1.16743e-08 2 -7.927369590150571e+03 -7.927369590153189e+03 2.61844e-09 7.71524e-09 3 -6.950827017377833e+02 -6.950827017374620e+02 3.21279e-10 1.63823e-09 ----------------------------------------------------------------------------------------------------- 6 N 1 5.335900171459084e+02 5.335900171447048e+02 1.20360e-09 2.43639e-08 2 -2.011270954183115e+02 -2.011270954200332e+02 1.72170e-09 2.72800e-09 3 -2.181518165186723e+02 -2.181518165184758e+02 1.96479e-10 4.56967e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 1.929343443106013e+03 1.929343443104719e+03 1.29330e-09 3.88741e-09 2 -1.649178670851783e+03 -1.649178670851579e+03 2.04409e-10 3.46922e-08 3 -3.669302912826793e+02 -3.669302912827803e+02 1.01011e-10 1.77857e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 -2.885733344676317e+02 -2.885733344673085e+02 3.23212e-10 7.53658e-09 2 6.858559295084362e+02 6.858559295085875e+02 1.51203e-10 7.10952e-09 3 -2.607401434546434e+03 -2.607401434550406e+03 3.97222e-09 1.15688e-06 * ----------------------------------------------------------------------------------------------------- 9 N 1 2.001826657707193e+04 2.001826657707216e+04 2.29193e-10 6.24277e-09 2 1.121272621836507e+05 1.121272621836451e+05 5.66070e-09 7.68341e-09 3 -1.162970987396589e+05 -1.162970987396601e+05 1.12050e-09 5.70726e-08 ----------------------------------------------------------------------------------------------------- 10 N 1 -2.687258601612655e+02 -2.687258601617175e+02 4.52076e-10 1.83275e-09 2 4.645523488220559e+01 4.645523488178761e+01 4.17984e-10 2.53407e-09 3 -3.304923792617181e+02 -3.304923792600038e+02 1.71434e-09 1.56696e-08 ----------------------------------------------------------------------------------------------------- 11 N 1 -9.588991635901119e+04 -9.588991635902063e+04 9.44419e-09 1.64320e-07 * 2 -8.244492056355810e+03 -8.244492056356885e+03 1.07502e-09 5.97174e-09 3 -6.263446092581571e+04 -6.263446092580965e+04 6.06087e-09 7.32907e-08 * ----------------------------------------------------------------------------------------------------- 12 N 1 -7.080136643723702e+02 -7.080136643719576e+02 4.12570e-10 3.95517e-09 2 -8.116755912085587e+01 -8.116755912108215e+01 2.26279e-10 1.64410e-08 3 -7.747524868680235e+02 -7.747524868680795e+02 5.59339e-11 1.48598e-08 ----------------------------------------------------------------------------------------------------- 13 N 1 1.280597900765117e+03 1.280597900764440e+03 6.76891e-10 1.02084e-08 2 9.804672005104073e+02 9.804672005108401e+02 4.32806e-10 1.37876e-08 3 -2.281183737379673e+03 -2.281183737378766e+03 9.07676e-10 8.75298e-09 ----------------------------------------------------------------------------------------------------- 14 N 1 8.231896024575776e+02 8.231896024626741e+02 5.09647e-09 6.98753e-09 2 3.805819369323204e+03 3.805819369324610e+03 1.40608e-09 1.24774e-08 3 -4.076692175692621e+03 -4.076692175692926e+03 3.05135e-10 1.45269e-08 ----------------------------------------------------------------------------------------------------- 15 N 1 -5.430007209946359e+02 -5.430007209917113e+02 2.92459e-09 1.12923e-08 2 -3.840718295064777e+03 -3.840718295065551e+03 7.73525e-10 1.63600e-08 3 3.947676177662239e+03 3.947676177656473e+03 5.76574e-09 1.91271e-07 * ----------------------------------------------------------------------------------------------------- 16 N 1 8.061435591621394e+03 8.061435591616531e+03 4.86307e-09 6.98492e-09 2 1.564492996886692e+04 1.564492996886611e+04 8.09450e-10 1.93741e-08 3 -4.064204023511387e+03 -4.064204023510280e+03 1.10686e-09 1.28753e-08 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.442455106165644e+03 -1.442455106160980e+03 4.66434e-09 7.66363e-09 2 -9.926293836063941e+02 -9.926293836054723e+02 9.21773e-10 2.37892e-08 3 6.018305516290689e+02 6.018305516310396e+02 1.97076e-09 3.44775e-08 ----------------------------------------------------------------------------------------------------- 18 N 1 -6.600590689602715e+03 -6.600590689600825e+03 1.88993e-09 3.56067e-09 2 -9.733628363992982e+03 -9.733628363997313e+03 4.33101e-09 1.88356e-08 3 4.745171467510622e+03 4.745171467508454e+03 2.16824e-09 2.08929e-08 ----------------------------------------------------------------------------------------------------- 19 N 1 2.097768109226161e+02 2.097768109239086e+02 1.29253e-09 7.26860e-09 2 -2.070339271216157e+02 -2.070339271234076e+02 1.79185e-09 2.62185e-09 3 7.528550929890966e+01 7.528550929904006e+01 1.30399e-10 6.59730e-09 ----------------------------------------------------------------------------------------------------- 20 N 1 6.867925366430578e+01 6.867925366197341e+01 2.33237e-09 8.15557e-09 2 1.115808299859732e+03 1.115808299861181e+03 1.44905e-09 1.58350e-08 3 1.121814161064269e+03 1.121814161062984e+03 1.28557e-09 4.34534e-09 ----------------------------------------------------------------------------------------------------- 21 N 1 -4.768738926008616e+02 -4.768738926007908e+02 7.08269e-11 4.24194e-09 2 -1.581723905466587e+03 -1.581723905465951e+03 6.36192e-10 4.46994e-09 3 1.067136677846599e+03 1.067136677846043e+03 5.56383e-10 1.80319e-08 ----------------------------------------------------------------------------------------------------- 22 N 1 3.863952967534466e+03 3.863952967534408e+03 5.82077e-11 1.97088e-09 2 -1.470236502824501e+03 -1.470236502824651e+03 1.50067e-10 1.91978e-08 3 -5.853337722777197e+03 -5.853337722774016e+03 3.18141e-09 5.86442e-09 ----------------------------------------------------------------------------------------------------- 23 N 1 1.768130914086135e+02 1.768130914074267e+02 1.18683e-09 5.32043e-09 2 -6.428834118046481e+02 -6.428834118052391e+02 5.91058e-10 2.24410e-08 3 5.086526006410816e+02 5.086526006423061e+02 1.22452e-09 1.80279e-09 ----------------------------------------------------------------------------------------------------- 24 N 1 -3.507877741468898e+03 -3.507877741464878e+03 4.01997e-09 2.72562e-08 2 7.987867100559414e+02 7.987867100540632e+02 1.87822e-09 2.01082e-08 3 6.207883289250097e+03 6.207883289249568e+03 5.28416e-10 2.52430e-08 ----------------------------------------------------------------------------------------------------- 25 N 1 -4.816297882945472e+02 -4.816297882986880e+02 4.14082e-09 2.66308e-08 2 -2.609567800823424e+03 -2.609567800824469e+03 1.04501e-09 3.16509e-08 3 -3.001702800458335e+03 -3.001702800456074e+03 2.26100e-09 7.50470e-09 ----------------------------------------------------------------------------------------------------- 26 N 1 8.906731037567553e+02 8.906731037564421e+02 3.13207e-10 1.03888e-08 2 6.133926362661153e+01 6.133926362631621e+01 2.95323e-10 4.88525e-09 3 6.609211152611242e+02 6.609211152597209e+02 1.40335e-09 1.13185e-08 ----------------------------------------------------------------------------------------------------- 27 N 1 -3.374172833190287e+02 -3.374172833161840e+02 2.84473e-09 1.47533e-08 2 1.691368380654509e+03 1.691368380655015e+03 5.05224e-10 6.07815e-09 3 1.778933948207916e+03 1.778933948209213e+03 1.29717e-09 1.61776e-08 ----------------------------------------------------------------------------------------------------- 28 N 1 -3.071879771038225e+01 -3.071879770973476e+01 6.47493e-10 4.30597e-09 2 2.721929284464064e+03 2.721929284464106e+03 4.18368e-11 1.02382e-08 3 2.812675941302113e+03 2.812675941304158e+03 2.04500e-09 6.33781e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 9.191086450616483e+04 9.191086450617213e+04 7.30506e-09 1.09925e-07 * 2 3.389350336605154e+03 3.389350336602869e+03 2.28511e-09 1.27216e-08 3 6.452427559441766e+04 6.452427559440808e+04 9.58244e-09 6.96527e-08 * ----------------------------------------------------------------------------------------------------- 30 N 1 4.163429939106425e+03 4.163429939105407e+03 1.01772e-09 1.02846e-08 2 -6.099984588318590e+02 -6.099984588321198e+02 2.60798e-10 1.27635e-08 3 -3.524989474453218e+03 -3.524989474453509e+03 2.90584e-10 1.71385e-08 ----------------------------------------------------------------------------------------------------- 31 N 1 1.308422979767234e+03 1.308422979768947e+03 1.71235e-09 1.07132e-08 2 -1.503801944472450e+02 -1.503801944503832e+02 3.13815e-09 5.31830e-09 3 9.746611399982969e+02 9.746611399976524e+02 6.44491e-10 2.60544e-08 ----------------------------------------------------------------------------------------------------- 32 N 1 -4.815599315072249e+03 -4.815599315072982e+03 7.33053e-10 1.04865e-09 2 2.169987046053190e+03 2.169987046058327e+03 5.13728e-09 2.74849e-08 3 2.811534417151592e+03 2.811534417152422e+03 8.30369e-10 1.71385e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 3.39603e-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 = 4.56586360931 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 -9.571686597150149e+00 -9.571686597150256e+00 1.06581e-13 2.53717e-11 2 -6.678676281800222e+00 -6.678676281801188e+00 9.66338e-13 7.79643e-12 3 -2.921771075009435e+00 -2.921771075010525e+00 1.08979e-12 2.15072e-12 ----------------------------------------------------------------------------------------------------- 2 Na 1 7.663669931535313e+00 7.663669931539157e+00 3.84492e-12 9.06475e-11 * 2 7.537241207144387e+00 7.537241207146161e+00 1.77369e-12 3.07487e-12 3 1.032295570930590e+00 1.032295570931351e+00 7.61169e-13 8.05334e-12 ----------------------------------------------------------------------------------------------------- 3 Na 1 5.674453759337921e+00 5.674453759337428e+00 4.92939e-13 8.46612e-12 2 -1.433887175725131e+00 -1.433887175727513e+00 2.38254e-12 6.56852e-12 3 9.805501336803402e-01 9.805501336808219e-01 4.81726e-13 3.97116e-12 ----------------------------------------------------------------------------------------------------- 4 Na 1 -8.188094640687492e-01 -8.188094640712008e-01 2.45159e-12 9.35041e-12 2 1.632928548712020e+01 1.632928548712170e+01 1.50280e-12 1.11662e-11 3 -1.343512912134795e+01 -1.343512912134721e+01 7.38964e-13 2.95781e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 -5.805465014384787e+00 -5.805465014384780e+00 7.10543e-15 2.47180e-12 2 -3.879643666330728e+00 -3.879643666332631e+00 1.90337e-12 5.13811e-12 3 5.783714019951854e-02 5.783714019921036e-02 3.08184e-13 4.66699e-12 ----------------------------------------------------------------------------------------------------- 6 Na 1 4.529622037536221e+00 4.529622037536367e+00 1.45661e-13 1.19282e-12 2 7.940932888434332e+00 7.940932888435570e+00 1.23812e-12 1.75238e-12 3 -2.184209057557359e+00 -2.184209057557707e+00 3.47722e-13 1.08531e-11 ----------------------------------------------------------------------------------------------------- 7 Na 1 -6.697341753851019e-01 -6.697341753872156e-01 2.11364e-12 1.31073e-11 2 -3.127189653221649e+00 -3.127189653221388e+00 2.61124e-13 7.63967e-12 3 4.577259158923660e+00 4.577259158923356e+00 3.03757e-13 1.46310e-11 ----------------------------------------------------------------------------------------------------- 8 Na 1 2.071387009252974e+00 2.071387009252367e+00 6.06626e-13 7.57439e-12 2 3.554992073207842e+00 3.554992073207691e+00 1.50990e-13 1.23923e-11 3 -1.232022731739552e+00 -1.232022731740542e+00 9.89653e-13 1.32662e-10 * ----------------------------------------------------------------------------------------------------- 9 Na 1 -7.408799696092083e-01 -7.408799696089532e-01 2.55129e-13 2.68977e-11 2 -2.963430771241946e+00 -2.963430771240233e+00 1.71330e-12 8.07221e-12 3 -1.228840002370535e+00 -1.228840002371081e+00 5.46452e-13 7.67675e-12 ----------------------------------------------------------------------------------------------------- 10 Na 1 -7.058316785533233e+00 -7.058316785532896e+00 3.36620e-13 1.59703e-11 2 3.080589560748045e+00 3.080589560747302e+00 7.43405e-13 1.58571e-11 3 -1.276264812505177e+01 -1.276264812504964e+01 2.13340e-12 2.09965e-12 ----------------------------------------------------------------------------------------------------- 11 Na 1 -3.414862770377615e-01 -3.414862770351722e-01 2.58926e-12 2.68996e-12 2 -8.889564568626099e+00 -8.889564568624007e+00 2.09255e-12 3.25606e-12 3 1.714648444071050e+00 1.714648444075502e+00 4.45222e-12 7.86993e-12 ----------------------------------------------------------------------------------------------------- 12 Na 1 2.601402453898178e-02 2.601402454231733e-02 3.33555e-12 6.50321e-12 2 2.858946518485946e+00 2.858946518483980e+00 1.96598e-12 7.85283e-12 3 1.463868025098965e+00 1.463868025100048e+00 1.08313e-12 1.16915e-11 ----------------------------------------------------------------------------------------------------- 13 Na 1 -6.239764461873356e+00 -6.239764461874358e+00 1.00187e-12 9.48575e-12 2 -5.572026192582278e+00 -5.572026192587195e+00 4.91696e-12 6.54676e-12 3 1.470811108604684e+00 1.470811108603165e+00 1.51879e-12 9.96314e-12 ----------------------------------------------------------------------------------------------------- 14 Na 1 4.321297820130070e+00 4.321297820125447e+00 4.62297e-12 1.38893e-11 2 6.756581244251349e+00 6.756581244253641e+00 2.29239e-12 3.75255e-12 3 -1.421222621344825e+00 -1.421222621342913e+00 1.91203e-12 9.23039e-13 ----------------------------------------------------------------------------------------------------- 15 Na 1 -3.811028637764497e-01 -3.811028637735956e-01 2.85405e-12 2.61546e-12 2 -6.875115556025310e+00 -6.875115556023411e+00 1.89893e-12 1.10179e-11 3 -3.147421105632974e+00 -3.147421105632992e+00 1.86517e-14 2.00338e-11 ----------------------------------------------------------------------------------------------------- 16 Na 1 1.265874919047546e+01 1.265874919047852e+01 3.05356e-12 5.37348e-12 2 3.245096473473539e+00 3.245096473473803e+00 2.64677e-13 3.77964e-12 3 1.033376247216424e+01 1.033376247216284e+01 1.39622e-12 3.35110e-11 ----------------------------------------------------------------------------------------------------- 17 Na 1 -3.268012569954542e-01 -3.268012570003829e-01 4.92872e-12 2.54147e-12 2 -1.425050633594244e+01 -1.425050633594246e+01 1.59872e-14 1.38538e-11 3 1.563228298214660e+01 1.563228298214173e+01 4.86367e-12 1.02727e-11 ----------------------------------------------------------------------------------------------------- 18 Na 1 7.334613308606550e+00 7.334613308607212e+00 6.61693e-13 5.76872e-12 2 -3.545918369645026e+00 -3.545918369643858e+00 1.16840e-12 2.48543e-11 3 -8.172483427058209e+00 -8.172483427058284e+00 7.46070e-14 5.79448e-12 ----------------------------------------------------------------------------------------------------- 19 Na 1 -9.292897528067700e+00 -9.292897528065829e+00 1.87050e-12 2.08296e-11 2 -3.710082463807086e+00 -3.710082463805133e+00 1.95266e-12 1.80345e-12 3 5.888244279496536e+00 5.888244279497886e+00 1.35003e-12 1.71561e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -6.172428696782815e+00 -6.172428696783235e+00 4.20108e-13 5.13989e-12 2 -5.199087784723141e-01 -5.199087784684890e-01 3.82505e-12 4.32328e-11 3 5.108374122551516e+00 5.108374122550829e+00 6.86562e-13 1.05747e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 -6.325378205556838e-02 -6.325378205780090e-02 2.23252e-12 4.82997e-11 2 -9.776280217487294e+00 -9.776280217492305e+00 5.01110e-12 8.77343e-12 3 -1.860481441592479e+01 -1.860481441592375e+01 1.04450e-12 1.39089e-11 ----------------------------------------------------------------------------------------------------- 22 Na 1 1.992308516911027e+00 1.992308516909323e+00 1.70419e-12 1.26994e-11 2 6.383279268405371e-01 6.383279268419260e-01 1.38889e-12 4.43959e-11 3 -3.521447935023486e+00 -3.521447935023472e+00 1.37668e-14 7.83507e-12 ----------------------------------------------------------------------------------------------------- 23 Na 1 4.311209489498296e+00 4.311209489497689e+00 6.06626e-13 1.89511e-11 2 -2.564536248373960e+00 -2.564536248370028e+00 3.93197e-12 1.50249e-11 3 3.876770824421538e+00 3.876770824432898e+00 1.13602e-11 2.20433e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 3.627751282389864e+00 3.627751282389625e+00 2.39364e-13 1.90861e-11 2 1.424189911876752e+01 1.424189911876332e+01 4.19931e-12 1.89875e-11 3 1.112746745250016e+01 1.112746745249716e+01 2.99849e-12 6.47482e-12 ----------------------------------------------------------------------------------------------------- 25 Na 1 -4.674314593799067e+00 -4.674314593804151e+00 5.08482e-12 1.04254e-11 2 5.148266440241493e-01 5.148266440200415e-01 4.10783e-12 4.75209e-12 3 1.582948001297253e+00 1.582948001293867e+00 3.38640e-12 1.42988e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 -3.514822020299356e+00 -3.514822020298249e+00 1.10711e-12 5.71800e-11 2 4.448462965064464e+00 4.448462965062598e+00 1.86606e-12 8.96261e-12 3 -1.734806560592070e+01 -1.734806560592343e+01 2.73914e-12 1.98774e-11 ----------------------------------------------------------------------------------------------------- 27 Na 1 6.536471449378764e+00 6.536471449379991e+00 1.22657e-12 4.68221e-11 2 -1.409732686408885e+01 -1.409732686408818e+01 6.69687e-13 1.59073e-11 3 5.535159882134444e+00 5.535159882136346e+00 1.90248e-12 9.60743e-12 ----------------------------------------------------------------------------------------------------- 28 Na 1 -1.398275246443032e+01 -1.398275246442796e+01 2.35723e-12 3.76712e-11 2 9.401665962986316e+00 9.401665962982809e+00 3.50653e-12 5.79305e-11 3 5.423302692254401e+00 5.423302692265541e+00 1.11395e-11 1.00455e-10 * ----------------------------------------------------------------------------------------------------- 29 Na 1 -8.552181676892872e+00 -8.552181676891269e+00 1.60227e-12 3.45857e-12 2 -9.348128625389794e+00 -9.348128625389720e+00 7.46070e-14 1.11999e-11 3 -1.737849514107750e+01 -1.737849514107021e+01 7.28662e-12 2.12843e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 8.288846135492586e-02 8.288846135517049e-02 2.44624e-13 1.18950e-11 2 4.903646026275471e+00 4.903646026278394e+00 2.92300e-12 1.54339e-11 3 3.011822874678990e+00 3.011822874678499e+00 4.90274e-13 2.11382e-11 ----------------------------------------------------------------------------------------------------- 31 Na 1 6.387141607813332e+00 6.387141607814348e+00 1.01608e-12 1.02727e-11 2 -1.009828960030614e+00 -1.009828960031558e+00 9.44356e-13 2.79335e-10 * 3 7.021245221126089e+00 7.021245221121883e+00 4.20641e-12 3.61196e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 1.098911973938223e+01 1.098911973938069e+01 1.54721e-12 2.62173e-11 2 1.278955663196666e+01 1.278955663196691e+01 2.50466e-13 1.92664e-11 3 1.751991997877851e+01 1.751991997877342e+01 5.09459e-12 2.23963e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 1.28221e-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 = Nb | a0 = 4.51086235046 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 -2.288102850592216e+01 -2.288102850593030e+01 8.14282e-12 4.90701e-11 2 -4.839768893673823e+01 -4.839768893672426e+01 1.39693e-11 9.45946e-11 3 -5.331874144265336e+01 -5.331874144265914e+01 5.77671e-12 1.50706e-11 ----------------------------------------------------------------------------------------------------- 2 Nb 1 3.682413782765413e+01 3.682413782766728e+01 1.31521e-11 6.82903e-11 2 -2.344896794290119e+01 -2.344896794290884e+01 7.64899e-12 3.65610e-11 3 -1.284496017272914e+01 -1.284496017272378e+01 5.35749e-12 8.95390e-11 ----------------------------------------------------------------------------------------------------- 3 Nb 1 -1.881605579864125e+01 -1.881605579863453e+01 6.72529e-12 7.04503e-12 2 -3.094320036710981e+00 -3.094320036701592e+00 9.38938e-12 8.35598e-12 3 7.094432364872210e+01 7.094432364873484e+01 1.27329e-11 5.03064e-12 ----------------------------------------------------------------------------------------------------- 4 Nb 1 -2.077230263282477e+00 -2.077230263274526e+00 7.95097e-12 3.66525e-11 2 1.131165200540983e+00 1.131165200542573e+00 1.59006e-12 2.61964e-11 3 7.960889406050507e+01 7.960889406050983e+01 4.76064e-12 9.31806e-11 ----------------------------------------------------------------------------------------------------- 5 Nb 1 2.834033435263854e+01 2.834033435264325e+01 4.71090e-12 2.34621e-11 2 -2.222629883562237e+01 -2.222629883562913e+01 6.76437e-12 9.75362e-11 3 -4.406499646225786e+01 -4.406499646223818e+01 1.96820e-11 1.06063e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 4.349543384238878e+01 4.349543384238400e+01 4.78906e-12 8.87184e-11 2 2.037875847102388e+01 2.037875847102282e+01 1.06226e-12 1.32662e-10 3 -3.157465539559738e+01 -3.157465539560246e+01 5.08038e-12 8.45226e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 -9.935184472698420e+00 -9.935184472674175e+00 2.42455e-11 1.64242e-11 2 5.366295581765713e+00 5.366295581764366e+00 1.34737e-12 2.50644e-11 3 7.470941658487203e+00 7.470941658504811e+00 1.76081e-11 1.70344e-11 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -2.682573799021768e+01 -2.682573799020594e+01 1.17346e-11 1.60618e-11 2 -1.508739931822551e+01 -1.508739931823491e+01 9.39693e-12 5.58291e-11 3 6.562457354872042e+01 6.562457354872501e+01 4.59011e-12 5.76819e-11 ----------------------------------------------------------------------------------------------------- 9 Nb 1 -3.565250600094874e+01 -3.565250600100460e+01 5.58558e-11 1.62757e-10 2 7.493691790114870e+01 7.493691790115292e+01 4.22062e-12 5.36303e-10 * 3 -3.565225831851657e+01 -3.565225831852064e+01 4.07141e-12 7.32143e-11 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.604896981012432e+01 -1.604896981010406e+01 2.02576e-11 1.10973e-10 2 1.930685536437614e+01 1.930685536437863e+01 2.49045e-12 4.22915e-11 3 -2.362733368923011e+01 -2.362733368925275e+01 2.26450e-11 6.34159e-11 ----------------------------------------------------------------------------------------------------- 11 Nb 1 2.129215169867232e+01 2.129215169868163e+01 9.30811e-12 1.29923e-10 2 -1.240621254571051e+01 -1.240621254572910e+01 1.85860e-11 6.77947e-11 3 -1.265473393750100e+01 -1.265473393749364e+01 7.35945e-12 5.39782e-11 ----------------------------------------------------------------------------------------------------- 12 Nb 1 -2.536794425039468e+01 -2.536794425038712e+01 7.56373e-12 1.50280e-11 2 2.098101592911101e+01 2.098101592910566e+01 5.35039e-12 1.16096e-10 3 -1.558698938404088e+01 -1.558698938404235e+01 1.47082e-12 1.26583e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 2.486371655215051e+01 2.486371655213992e+01 1.05835e-11 1.70942e-10 2 -4.256503116600987e+01 -4.256503116601079e+01 9.16600e-13 3.86272e-10 3 -6.844416039137207e+01 -6.844416039133061e+01 4.14531e-11 5.53513e-11 ----------------------------------------------------------------------------------------------------- 14 Nb 1 2.893646494889868e+01 2.893646494888450e+01 1.41789e-11 7.66391e-11 2 4.767743515104522e+00 4.767743515108103e+00 3.58114e-12 4.63851e-11 3 -2.850745335941000e+01 -2.850745335941429e+01 4.28813e-12 9.41611e-11 ----------------------------------------------------------------------------------------------------- 15 Nb 1 7.739439712570059e+01 7.739439712569897e+01 1.62004e-12 4.43947e-11 2 -3.426569843162925e+01 -3.426569843162053e+01 8.72546e-12 1.79412e-11 3 -7.441700217758202e+01 -7.441700217757941e+01 2.61480e-12 2.55994e-10 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.934596971512181e+01 -3.934596971512300e+01 1.18661e-12 2.86256e-10 2 8.170242105751802e+01 8.170242105752536e+01 7.33280e-12 5.12728e-11 3 5.517808975601132e+01 5.517808975601064e+01 6.75016e-13 8.77968e-10 * ----------------------------------------------------------------------------------------------------- 17 Nb 1 -1.430634867869252e+01 -1.430634867870287e+01 1.03491e-11 1.22981e-10 2 -2.890972159730721e+01 -2.890972159732864e+01 2.14264e-11 8.58620e-11 3 -4.442976392849868e+01 -4.442976392850780e+01 9.12337e-12 7.21272e-11 ----------------------------------------------------------------------------------------------------- 18 Nb 1 5.538761334403890e+01 5.538761334403331e+01 5.58487e-12 2.13035e-10 2 -8.407719357865417e+01 -8.407719357867025e+01 1.60725e-11 1.99663e-11 3 -1.004979000452159e+02 -1.004979000452025e+02 1.34008e-11 3.99183e-11 ----------------------------------------------------------------------------------------------------- 19 Nb 1 1.542896739917614e+01 1.542896739914281e+01 3.33298e-11 1.57277e-10 2 -1.176184490975433e+01 -1.176184490976507e+01 1.07416e-11 7.17325e-10 * 3 2.301076005844724e+01 2.301076005847040e+01 2.31601e-11 1.77610e-09 * ----------------------------------------------------------------------------------------------------- 20 Nb 1 -3.307410304781747e+01 -3.307410304783780e+01 2.03286e-11 4.26958e-10 * 2 3.043148684119354e+01 3.043148684115954e+01 3.39995e-11 3.33493e-11 3 4.645805730677274e+01 4.645805730676074e+01 1.20011e-11 5.55644e-11 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -3.314239045026003e+01 -3.314239045024672e+01 1.33085e-11 1.38030e-10 2 6.723208702426541e+00 6.723208702436765e+00 1.02247e-11 5.71054e-11 3 -5.383702188684580e+01 -5.383702188684286e+01 2.94165e-12 5.28573e-11 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -4.001813682214090e-01 -4.001813682058163e-01 1.55927e-11 3.40444e-11 2 -2.920641195817325e+01 -2.920641195814915e+01 2.41052e-11 6.49880e-10 * 3 4.654609217891305e+00 4.654609217871419e+00 1.98854e-11 2.49305e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 3.474476466622016e+01 3.474476466619669e+01 2.34621e-11 7.07487e-11 2 -4.860923734086176e-02 -4.860923734027869e-02 5.83068e-13 8.51451e-11 3 3.352966735656203e+01 3.352966735656483e+01 2.79954e-12 3.47029e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 1.838521630204006e+01 1.838521630203967e+01 3.94351e-13 2.04558e-10 2 4.351801782126202e+00 4.351801782138367e+00 1.21654e-11 1.26615e-10 3 2.308736212727993e+00 2.308736212707629e+00 2.03642e-11 1.58073e-10 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -7.823633203564434e+01 -7.823633203562987e+01 1.44667e-11 2.86491e-10 2 -1.217466983289350e+00 -1.217466983307976e+00 1.86262e-11 7.75457e-11 3 4.313551024370137e+01 4.313551024366999e+01 3.13776e-11 5.44205e-11 ----------------------------------------------------------------------------------------------------- 26 Nb 1 1.070006481738745e+02 1.070006481738669e+02 7.51754e-12 4.06999e-11 2 4.500854872810443e+01 4.500854872809091e+01 1.35216e-11 2.91820e-11 3 -9.640251733343709e+01 -9.640251733341846e+01 1.86304e-11 9.84386e-11 ----------------------------------------------------------------------------------------------------- 27 Nb 1 1.425755981083040e+01 1.425755981083948e+01 9.07363e-12 3.35778e-10 2 2.283070423186678e+01 2.283070423183403e+01 3.27525e-11 1.03814e-10 3 8.759301500124603e+01 8.759301500123048e+01 1.55467e-11 9.87797e-11 ----------------------------------------------------------------------------------------------------- 28 Nb 1 -9.520792871005776e+01 -9.520792871010184e+01 4.40821e-11 1.66082e-10 2 1.665780224218441e+01 1.665780224218081e+01 3.59179e-12 9.91776e-11 3 7.847461559505959e+01 7.847461559506709e+01 7.50333e-12 1.89971e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -8.478630803527686e+01 -8.478630803523971e+01 3.71472e-11 5.49676e-11 2 -4.337581533930841e+01 -4.337581533929840e+01 1.00115e-11 6.53060e-11 3 7.014097713820084e+01 7.014097713815826e+01 4.25757e-11 5.08891e-11 ----------------------------------------------------------------------------------------------------- 30 Nb 1 4.094136772085207e+01 4.094136772084936e+01 2.70717e-12 8.64375e-11 2 7.823267713411575e+01 7.823267713409972e+01 1.60298e-11 1.59915e-10 3 -1.073613414541551e+01 -1.073613414544332e+01 2.78106e-11 9.62785e-12 ----------------------------------------------------------------------------------------------------- 31 Nb 1 4.870340252539532e+00 4.870340252546596e+00 7.06368e-12 9.72165e-11 2 -3.703543882525465e+01 -3.703543882525782e+01 3.16902e-12 1.74531e-10 3 3.585875838775918e+01 3.585875838775760e+01 1.57740e-12 4.18510e-11 ----------------------------------------------------------------------------------------------------- 32 Nb 1 -1.605889488435325e+01 -1.605889488434505e+01 8.19611e-12 1.17197e-10 2 4.316716960023556e+00 4.316716959989080e+00 3.44764e-11 1.68519e-10 3 2.605092879488881e+00 2.605092879490610e+00 1.72928e-12 3.78573e-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 dicontinuities. Maximum error obtained for particle = 22, direction = 1: |F_model - F_numer| error = ----------------------- = 3.89642e-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 = Nd | a0 = 5.52854824066 | (Configuration in file "config-Nd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nd 1 -1.499420226903927e+00 -1.499420226903302e+00 6.25056e-13 3.40306e-12 2 -3.049232767548016e+00 -3.049232767547794e+00 2.21601e-13 5.84777e-12 3 -4.183203190853177e+00 -4.183203190854483e+00 1.30562e-12 9.54614e-12 ----------------------------------------------------------------------------------------------------- 2 Nd 1 1.096427107954280e+01 1.096427107954656e+01 3.76410e-12 1.61648e-11 2 -7.471210369015189e+00 -7.471210369014940e+00 2.49578e-13 6.21192e-12 3 -1.008247282433933e+01 -1.008247282433970e+01 3.71259e-13 9.09139e-12 ----------------------------------------------------------------------------------------------------- 3 Nd 1 6.919291431364167e+00 6.919291431363044e+00 1.12266e-12 2.19025e-11 2 -3.225605794115777e+00 -3.225605794116289e+00 5.12035e-13 1.27529e-11 3 1.182118623921409e+00 1.182118623923086e+00 1.67732e-12 3.13150e-12 ----------------------------------------------------------------------------------------------------- 4 Nd 1 -1.086670113809616e+01 -1.086670113809517e+01 9.91207e-13 8.29559e-12 2 1.036464129515701e+00 1.036464129509107e+00 6.59428e-12 3.53895e-12 3 1.345642185030113e+01 1.345642185030207e+01 9.37916e-13 1.34577e-11 ----------------------------------------------------------------------------------------------------- 5 Nd 1 -5.534860174731022e+00 -5.534860174730238e+00 7.83373e-13 4.21085e-12 2 -2.845848470916788e+00 -2.845848470915933e+00 8.55316e-13 6.81633e-12 3 -1.012131368185914e+00 -1.012131368183815e+00 2.09832e-12 1.07496e-11 ----------------------------------------------------------------------------------------------------- 6 Nd 1 4.709190335630320e+00 4.709190335630836e+00 5.16920e-13 5.33085e-12 2 9.977637080491002e+00 9.977637080490567e+00 4.35207e-13 2.50413e-11 3 -8.113220278604453e+00 -8.113220278604157e+00 2.96652e-13 5.14433e-11 ----------------------------------------------------------------------------------------------------- 7 Nd 1 6.085862648478397e+00 6.085862648481792e+00 3.39551e-12 4.08029e-12 2 -6.654228452224469e+00 -6.654228452226462e+00 1.99307e-12 2.28049e-11 3 4.114345645958950e+00 4.114345645958937e+00 1.24345e-14 7.49623e-13 ----------------------------------------------------------------------------------------------------- 8 Nd 1 -4.232783771357419e+00 -4.232783771356795e+00 6.24389e-13 7.72626e-12 2 -6.033092444496504e+00 -6.033092444497766e+00 1.26210e-12 7.91189e-12 3 8.656522290141140e+00 8.656522290142513e+00 1.37312e-12 1.58629e-12 ----------------------------------------------------------------------------------------------------- 9 Nd 1 -9.601752254371696e+00 -9.601752254371815e+00 1.19016e-13 2.54889e-11 2 9.263003260397117e+00 9.263003260398245e+00 1.12799e-12 3.74456e-12 3 -8.555056792668818e+00 -8.555056792669573e+00 7.54952e-13 2.65192e-11 ----------------------------------------------------------------------------------------------------- 10 Nd 1 -2.475099332258976e+00 -2.475099332260397e+00 1.42064e-12 7.21423e-12 2 4.945070104328062e+00 4.945070104327796e+00 2.66454e-13 1.32179e-11 3 -2.372991710151926e+00 -2.372991710152470e+00 5.44009e-13 2.02669e-11 ----------------------------------------------------------------------------------------------------- 11 Nd 1 2.225572406413789e+00 2.225572406414547e+00 7.58948e-13 1.15334e-11 2 -2.199556111857311e+00 -2.199556111858565e+00 1.25455e-12 1.49023e-11 3 1.138699923655442e+01 1.138699923655508e+01 6.62581e-13 8.39862e-12 ----------------------------------------------------------------------------------------------------- 12 Nd 1 -5.357848549930829e+00 -5.357848549931125e+00 2.96652e-13 4.08207e-12 2 4.469420098498106e+00 4.469420098498201e+00 9.50351e-14 2.35989e-12 3 -6.154414978025884e+00 -6.154414978038608e+00 1.27240e-11 1.32800e-11 ----------------------------------------------------------------------------------------------------- 13 Nd 1 6.578856337906098e+00 6.578856337907152e+00 1.05427e-12 1.12665e-11 2 1.160819302309624e+00 1.160819302309799e+00 1.75637e-13 1.50475e-11 3 -1.246810661490878e+01 -1.246810661490627e+01 2.51354e-12 3.09068e-11 ----------------------------------------------------------------------------------------------------- 14 Nd 1 6.615409961247585e-01 6.615409961246957e-01 6.27276e-14 6.48415e-12 2 1.377256521405959e+00 1.377256521409068e+00 3.10840e-12 1.67162e-11 3 -2.443786202587298e+00 -2.443786202587321e+00 2.35367e-14 1.71734e-10 * ----------------------------------------------------------------------------------------------------- 15 Nd 1 8.915040040472796e+00 8.915040040470227e+00 2.56861e-12 2.06786e-11 2 -6.115149117509574e+00 -6.115149117508488e+00 1.08624e-12 3.50830e-12 3 1.639728778139999e+00 1.639728778138897e+00 1.10245e-12 1.33962e-11 ----------------------------------------------------------------------------------------------------- 16 Nd 1 -5.126341280140222e+00 -5.126341280142424e+00 2.20179e-12 1.59694e-12 2 8.150263340975307e+00 8.150263340975574e+00 2.66454e-13 1.35039e-11 3 4.120574996637879e+00 4.120574996641804e+00 3.92486e-12 1.24327e-11 ----------------------------------------------------------------------------------------------------- 17 Nd 1 -1.289347078474389e+00 -1.289347078473812e+00 5.77094e-13 1.66727e-11 2 -3.563003235554061e-01 -3.563003235588766e-01 3.47045e-12 1.14316e-11 3 8.139676654268471e-01 8.139676654264824e-01 3.64708e-13 2.23591e-11 ----------------------------------------------------------------------------------------------------- 18 Nd 1 8.011993689880073e+00 8.011993689885069e+00 4.99512e-12 6.55298e-12 2 -5.287935434295069e+00 -5.287935434295354e+00 2.84217e-13 1.06235e-11 3 -3.473267462826420e-01 -3.473267462857298e-01 3.08775e-12 1.25783e-11 ----------------------------------------------------------------------------------------------------- 19 Nd 1 3.585680549476110e+00 3.585680549477182e+00 1.07203e-12 6.79057e-12 2 -2.687399393751258e+00 -2.687399393751268e+00 1.02141e-14 1.98930e-11 3 -4.624488138067032e-01 -4.624488138089690e-01 2.26574e-12 5.34006e-12 ----------------------------------------------------------------------------------------------------- 20 Nd 1 -2.907814313664235e+00 -2.907814313665928e+00 1.69331e-12 7.06546e-12 2 3.392644825213408e+00 3.392644825223026e+00 9.61808e-12 1.05258e-11 3 1.771524668672637e-01 1.771524668674205e-01 1.56791e-13 3.04073e-12 ----------------------------------------------------------------------------------------------------- 21 Nd 1 -9.843944111194162e+00 -9.843944111197365e+00 3.20277e-12 4.36273e-12 2 -4.510745443549270e+00 -4.510745443553531e+00 4.26059e-12 3.77209e-12 3 4.318378187343394e+00 4.318378187343079e+00 3.15303e-13 2.27045e-11 ----------------------------------------------------------------------------------------------------- 22 Nd 1 1.068364300900165e+01 1.068364300900193e+01 2.77112e-13 3.18838e-11 2 8.165511464554898e+00 8.165511464557175e+00 2.27729e-12 2.22702e-11 3 -9.458208785115463e+00 -9.458208785113978e+00 1.48503e-12 3.04432e-11 ----------------------------------------------------------------------------------------------------- 23 Nd 1 9.866091245941880e-03 9.866091246406370e-03 4.64490e-13 5.84251e-12 2 -3.747047068591750e+00 -3.747047068606762e+00 1.50120e-11 2.63025e-11 3 3.428944566144839e+00 3.428944566141856e+00 2.98295e-12 1.83942e-11 ----------------------------------------------------------------------------------------------------- 24 Nd 1 -6.900205276864094e+00 -6.900205276863598e+00 4.95604e-13 2.02132e-11 2 -3.571944880223881e+00 -3.571944880224642e+00 7.61613e-13 8.98748e-12 3 9.098075231030766e+00 9.098075231030856e+00 9.05942e-14 1.01146e-11 ----------------------------------------------------------------------------------------------------- 25 Nd 1 -5.147553417664008e+00 -5.147553417659602e+00 4.40536e-12 7.18803e-12 2 9.454546827351642e-01 9.454546827341612e-01 1.00298e-12 3.23492e-11 3 3.744387149183086e+00 3.744387149178880e+00 4.20641e-12 4.28111e-11 ----------------------------------------------------------------------------------------------------- 26 Nd 1 4.982678606006098e+00 4.982678606008396e+00 2.29861e-12 1.85016e-11 2 2.889621267255464e-01 2.889621267258359e-01 2.89546e-13 2.59108e-10 * 3 5.354141775626657e+00 5.354141775626098e+00 5.59552e-13 3.59712e-12 ----------------------------------------------------------------------------------------------------- 27 Nd 1 -2.000870980526938e+00 -2.000870980537966e+00 1.10285e-11 1.25544e-10 * 2 -1.555048643112631e+00 -1.555048643115184e+00 2.55307e-12 4.47575e-12 3 -5.223342304007024e-01 -5.223342303988822e-01 1.82021e-12 9.85879e-11 * ----------------------------------------------------------------------------------------------------- 28 Nd 1 4.060196832740579e-01 4.060196832705520e-01 3.50586e-12 1.01631e-11 2 -4.118647997368298e-01 -4.118647997342276e-01 2.60214e-12 1.84894e-10 * 3 -8.246569648643791e-01 -8.246569648651563e-01 7.77156e-13 2.20599e-11 ----------------------------------------------------------------------------------------------------- 29 Nd 1 -6.496884283756722e+00 -6.496884283757441e+00 7.19425e-13 3.01084e-11 2 1.878052724941778e+00 1.878052724942462e+00 6.83675e-13 3.91525e-11 3 -5.777845576535904e+00 -5.777845576552717e+00 1.68123e-11 4.35945e-11 ----------------------------------------------------------------------------------------------------- 30 Nd 1 1.334754195074699e+00 1.334754195072266e+00 2.43272e-12 5.48783e-12 2 9.172968232522559e+00 9.172968232516292e+00 6.26699e-12 3.27685e-11 3 -7.638757396929110e+00 -7.638757396923147e+00 5.96323e-12 1.10489e-11 ----------------------------------------------------------------------------------------------------- 31 Nd 1 1.829943690484979e+00 1.829943690485961e+00 9.81659e-13 6.37401e-12 2 -7.059081105428787e+00 -7.059081105427216e+00 1.57030e-12 1.62306e-11 3 9.023810169573629e+00 9.023810169573437e+00 1.91847e-13 1.45803e-11 ----------------------------------------------------------------------------------------------------- 32 Nd 1 1.377221399558062e+00 1.377221399556422e+00 1.64024e-12 3.45255e-11 2 2.557762725314274e+00 2.557762725316171e+00 1.89671e-12 1.66942e-11 3 -9.860615859094295e-02 -9.860615858898296e-02 1.95999e-12 6.90990e-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 dicontinuities. Maximum error obtained for particle = 23, direction = 1: |F_model - F_numer| error = ----------------------- = 4.70794e-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 = 1.59529972076 | (Configuration in file "config-Ne.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ne 1 9.505951308659779e-03 9.505951309490500e-03 8.30721e-13 1.49417e-12 2 1.434142189474998e-02 1.434142189541260e-02 6.62612e-13 3.36492e-12 3 8.122129781664036e-03 8.122129779912073e-03 1.75196e-12 4.50560e-12 ----------------------------------------------------------------------------------------------------- 2 Ne 1 -1.078714433398964e+00 -1.078714433397864e+00 1.10023e-12 1.53060e-11 2 -2.052787129744566e+00 -2.052787129745285e+00 7.18980e-13 6.34159e-12 3 -2.045690329568612e-01 -2.045690329572199e-01 3.58685e-13 1.03678e-11 ----------------------------------------------------------------------------------------------------- 3 Ne 1 -8.172121256267340e-01 -8.172121256242046e-01 2.52931e-12 1.86131e-11 2 -6.231280970978234e-01 -6.231280970984274e-01 6.04072e-13 5.86353e-12 3 -3.874230145237091e-01 -3.874230145240928e-01 3.83693e-13 1.87583e-12 ----------------------------------------------------------------------------------------------------- 4 Ne 1 -1.021404402999592e+00 -1.021404403000935e+00 1.34293e-12 8.03557e-12 2 -6.528078215377434e-01 -6.528078215370150e-01 7.28417e-13 2.78644e-12 3 -1.702067896955890e+00 -1.702067896956119e+00 2.29150e-13 3.12483e-12 ----------------------------------------------------------------------------------------------------- 5 Ne 1 -1.051537102306978e-01 -1.051537102311811e-01 4.83266e-13 2.53185e-12 2 -1.181794653251305e-01 -1.181794653276989e-01 2.56843e-12 3.74717e-12 3 -2.589786468092467e-02 -2.589786468080802e-02 1.16643e-13 5.77127e-12 ----------------------------------------------------------------------------------------------------- 6 Ne 1 4.631111689071806e+00 4.631111689071647e+00 1.58984e-13 1.10383e-11 2 2.251049921882775e+00 2.251049921882463e+00 3.11751e-13 1.24656e-12 3 -2.165069148627878e+01 -2.165069148627751e+01 1.26477e-12 1.38947e-11 ----------------------------------------------------------------------------------------------------- 7 Ne 1 3.313667272422784e+00 3.313667272422456e+00 3.28182e-13 1.57656e-11 2 -4.321086852120554e+00 -4.321086852121421e+00 8.66862e-13 9.47598e-12 3 1.651142362838915e+00 1.651142362839044e+00 1.29452e-13 6.18350e-12 ----------------------------------------------------------------------------------------------------- 8 Ne 1 -7.539527667931454e-01 -7.539527667929231e-01 2.22267e-13 7.33036e-12 2 5.850862040541209e+00 5.850862040538242e+00 2.96652e-12 7.96962e-12 3 1.441291773389425e+01 1.441291773389759e+01 3.33777e-12 1.84883e-11 ----------------------------------------------------------------------------------------------------- 9 Ne 1 -5.144972091824077e-02 -5.144972091671908e-02 1.52169e-12 4.39951e-12 2 -6.749666643040188e-02 -6.749666643012528e-02 2.76598e-13 4.36494e-12 3 -4.488935958285407e-02 -4.488935958240052e-02 4.53554e-13 3.94559e-12 ----------------------------------------------------------------------------------------------------- 10 Ne 1 1.718271099659982e-01 1.718271099671041e-01 1.10589e-12 2.60855e-12 2 1.810265405145931e-02 1.810265405040172e-02 1.05759e-12 3.81834e-12 3 -4.457129488495126e-02 -4.457129488356142e-02 1.38983e-12 7.49983e-13 ----------------------------------------------------------------------------------------------------- 11 Ne 1 -1.546092244583286e-01 -1.546092244581530e-01 1.75526e-13 1.84755e-12 2 5.573094925550247e-01 5.573094925540061e-01 1.01863e-12 1.50731e-11 3 6.076684283417840e-01 6.076684283411169e-01 6.67133e-13 6.44496e-12 ----------------------------------------------------------------------------------------------------- 12 Ne 1 -9.457148479919855e-02 -9.457148480022610e-02 1.02755e-12 2.09914e-12 2 7.986876241413914e-03 7.986876240501857e-03 9.12057e-13 2.68056e-12 3 1.044737576937894e-01 1.044737576936571e-01 1.32269e-13 4.92228e-12 ----------------------------------------------------------------------------------------------------- 13 Ne 1 9.038025067399594e-01 9.038025067427783e-01 2.81886e-12 1.79657e-11 2 1.442970804708026e+00 1.442970804703105e+00 4.92117e-12 1.35583e-11 3 -4.764714763686546e-01 -4.764714763679483e-01 7.06324e-13 3.88167e-12 ----------------------------------------------------------------------------------------------------- 14 Ne 1 1.322556163632298e+00 1.322556163632713e+00 4.14335e-13 1.08873e-11 2 1.848948037262825e+00 1.848948037264788e+00 1.96310e-12 6.45572e-12 3 -4.520388470964553e+00 -4.520388470965965e+00 1.41220e-12 8.99547e-12 ----------------------------------------------------------------------------------------------------- 15 Ne 1 1.211242917558947e+02 1.211242917558904e+02 4.30589e-12 7.77476e-11 * 2 -1.234699325253353e+02 -1.234699325253231e+02 1.21503e-11 1.29830e-10 * 3 -1.024996569659431e+02 -1.024996569659334e+02 9.73444e-12 6.64073e-11 ----------------------------------------------------------------------------------------------------- 16 Ne 1 -1.215392741445366e+02 -1.215392741445333e+02 3.35376e-12 2.75122e-11 2 1.249645526115979e+02 1.249645526115827e+02 1.51772e-11 8.52651e-12 3 9.943560643162284e+01 9.943560643161912e+01 3.72324e-12 1.76357e-11 ----------------------------------------------------------------------------------------------------- 17 Ne 1 -1.388306463325213e-01 -1.388306463300562e-01 2.46511e-12 7.54877e-12 2 -2.673059914332171e-01 -2.673059914329632e-01 2.53908e-13 1.32191e-11 3 2.086220151984059e-01 2.086220151978634e-01 5.42510e-13 6.50702e-12 ----------------------------------------------------------------------------------------------------- 18 Ne 1 1.654559762788849e+02 1.654559762788759e+02 9.09495e-12 2.26237e-11 2 -3.597933130103711e+01 -3.597933130103664e+01 4.68958e-13 6.88800e-11 3 -1.430360660107770e+02 -1.430360660107670e+02 1.00329e-11 5.31884e-10 * ----------------------------------------------------------------------------------------------------- 19 Ne 1 -1.874221839223066e-03 -1.874221839292009e-03 6.89429e-14 7.28105e-12 2 2.442896608327482e-02 2.442896608416388e-02 8.89063e-13 5.07836e-12 3 -2.183615483072258e-02 -2.183615483065622e-02 6.63601e-14 1.66528e-11 ----------------------------------------------------------------------------------------------------- 20 Ne 1 -1.606252388831026e+02 -1.606252388831057e+02 3.18323e-12 4.37126e-11 2 2.569475947562545e+01 2.569475947562263e+01 2.82085e-12 4.72369e-11 3 1.498438086528674e+02 1.498438086528785e+02 1.11413e-11 2.22911e-10 * ----------------------------------------------------------------------------------------------------- 21 Ne 1 -5.954555871047064e+00 -5.954555871044899e+00 2.16449e-12 4.70557e-12 2 -3.192186150354189e+00 -3.192186150357379e+00 3.19034e-12 1.12550e-11 3 5.990704019526116e+00 5.990704019525159e+00 9.56568e-13 4.12559e-11 ----------------------------------------------------------------------------------------------------- 22 Ne 1 1.759799461692206e+00 1.759799461690776e+00 1.42997e-12 1.87068e-11 2 -1.989140113052701e+00 -1.989140113053862e+00 1.16129e-12 3.31513e-12 3 -1.811927950748687e+00 -1.811927950748903e+00 2.15383e-13 1.74711e-11 ----------------------------------------------------------------------------------------------------- 23 Ne 1 -1.898194322961837e-02 -1.898194323095442e-02 1.33604e-12 2.53453e-12 2 2.448024550495571e-02 2.448024550520432e-02 2.48610e-13 7.87449e-12 3 -1.190847952828969e-02 -1.190847952779916e-02 4.90531e-13 2.94894e-12 ----------------------------------------------------------------------------------------------------- 24 Ne 1 -3.552706535113295e+01 -3.552706535113430e+01 1.35003e-12 1.27756e-11 2 -4.653756944034737e+01 -4.653756944034851e+01 1.14397e-12 2.21618e-11 3 1.173309643209721e+01 1.173309643209577e+01 1.43885e-12 3.64526e-11 ----------------------------------------------------------------------------------------------------- 25 Ne 1 -3.831883120541539e+00 -3.831883120539368e+00 2.17115e-12 6.29230e-11 2 1.132644921951037e+01 1.132644921951482e+01 4.44977e-12 1.98241e-12 3 -5.193817144139683e+00 -5.193817144140218e+00 5.35572e-13 3.06875e-11 ----------------------------------------------------------------------------------------------------- 26 Ne 1 -5.465899149703045e-01 -5.465899149674276e-01 2.87692e-12 1.18120e-11 2 2.277736889653333e-01 2.277736889678189e-01 2.48562e-12 5.58550e-12 3 -1.330594838331668e-02 -1.330594838241167e-02 9.05016e-13 7.83278e-12 ----------------------------------------------------------------------------------------------------- 27 Ne 1 -1.164407417868368e-02 -1.164407417890620e-02 2.22520e-13 1.35306e-10 * 2 -1.638220955036575e-01 -1.638220955039947e-01 3.37230e-13 9.65009e-12 3 6.915000793647612e-02 6.915000793616657e-02 3.09544e-13 7.89564e-12 ----------------------------------------------------------------------------------------------------- 28 Ne 1 -1.428256275424488e-01 -1.428256275421473e-01 3.01426e-13 1.89907e-10 * 2 4.083339594778837e-02 4.083339594811198e-02 3.23609e-13 3.37709e-12 3 -1.866286959642680e-02 -1.866286959706721e-02 6.40408e-13 1.06672e-11 ----------------------------------------------------------------------------------------------------- 29 Ne 1 4.224340310063818e+01 4.224340310063749e+01 6.89226e-13 4.58940e-11 2 -1.584052892361416e+02 -1.584052892361380e+02 3.55271e-12 3.87956e-11 3 -1.722237926634752e+02 -1.722237926634819e+02 6.70752e-12 3.11786e-11 ----------------------------------------------------------------------------------------------------- 30 Ne 1 7.669121864255122e-01 7.669121864287529e-01 3.24074e-12 2.02914e-11 2 3.919337079354779e-01 3.919337079353122e-01 1.65701e-13 3.43053e-12 3 2.363627617460902e-01 2.363627617479105e-01 1.82032e-12 3.80507e-12 ----------------------------------------------------------------------------------------------------- 31 Ne 1 3.560306328102124e+01 3.560306328102367e+01 2.42295e-12 7.09903e-11 2 4.632404180196505e+01 4.632404180196418e+01 8.73968e-13 1.15818e-11 3 -9.062058861756979e+00 -9.062058861753671e+00 3.30758e-12 1.26519e-10 * ----------------------------------------------------------------------------------------------------- 32 Ne 1 -4.489008509001987e+01 -4.489008509002051e+01 6.39488e-13 2.10605e-11 2 1.568292385231883e+02 1.568292385231740e+02 1.42393e-11 1.10674e-09 * 3 1.786483282128318e+02 1.786483282128857e+02 5.39444e-11 9.49569e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 2.15702e-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 = 3.74070549011 | (Configuration in file "config-Nh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nh 1 8.882287263160138e-01 8.882287263154972e-01 5.16587e-13 1.32427e-12 2 -5.192320582300954e-01 -5.192320582302273e-01 1.31894e-13 1.29685e-12 3 -6.894647397742207e-01 -6.894647397753827e-01 1.16196e-12 7.32492e-12 ----------------------------------------------------------------------------------------------------- 2 Nh 1 -6.201613342117996e-01 -6.201613342101243e-01 1.67533e-12 6.44984e-12 2 -6.235263528655575e+01 -6.235263528655201e+01 3.74456e-12 2.02434e-11 3 -5.610643453501040e+01 -5.610643453501085e+01 4.47642e-13 1.24061e-11 ----------------------------------------------------------------------------------------------------- 3 Nh 1 -1.027166932459682e+00 -1.027166932459558e+00 1.24345e-13 5.69678e-12 2 1.545230409074811e+00 1.545230409075305e+00 4.94049e-13 2.50688e-10 * 3 9.884310002993592e-01 9.884310002990490e-01 3.10196e-13 4.41536e-13 ----------------------------------------------------------------------------------------------------- 4 Nh 1 -1.585576940353941e+00 -1.585576940353953e+00 1.22125e-14 5.47917e-12 2 -1.517740953323147e+01 -1.517740953323059e+01 8.79297e-13 1.43316e-11 3 1.708938953638543e+01 1.708938953638702e+01 1.59162e-12 2.90967e-12 ----------------------------------------------------------------------------------------------------- 5 Nh 1 -6.903320988812461e+00 -6.903320988812352e+00 1.09246e-13 5.77316e-12 2 -5.519945621268919e+00 -5.519945621269053e+00 1.34115e-13 6.58140e-13 3 -4.109740269563271e+00 -4.109740269563136e+00 1.35003e-13 1.04006e-12 ----------------------------------------------------------------------------------------------------- 6 Nh 1 1.224177301824752e+01 1.224177301824743e+01 9.76996e-14 1.41398e-12 2 -1.426803592170235e+00 -1.426803592170389e+00 1.54099e-13 1.64313e-12 3 -1.715960508929856e+00 -1.715960508929692e+00 1.63869e-13 3.35532e-12 ----------------------------------------------------------------------------------------------------- 7 Nh 1 1.991822241162296e+01 1.991822241162207e+01 8.91731e-13 4.71086e-10 * 2 -2.474285013064153e+00 -2.474285013065294e+00 1.14087e-12 8.56337e-12 3 -1.685769965818314e+01 -1.685769965818361e+01 4.65405e-13 9.84457e-12 ----------------------------------------------------------------------------------------------------- 8 Nh 1 -3.770540936520539e+01 -3.770540936520469e+01 6.96332e-13 2.80451e-11 2 -3.456661310305889e+01 -3.456661310306347e+01 4.58300e-12 1.51346e-11 3 -3.322731653648791e+00 -3.322731653646572e+00 2.21867e-12 1.23674e-11 ----------------------------------------------------------------------------------------------------- 9 Nh 1 -1.169918988690148e+01 -1.169918988690953e+01 8.04690e-12 1.77369e-11 2 1.281284768460938e+01 1.281284768460636e+01 3.02691e-12 2.22045e-12 3 -2.426183579276039e+01 -2.426183579275980e+01 5.82645e-13 1.34648e-12 ----------------------------------------------------------------------------------------------------- 10 Nh 1 8.473312779372313e-01 8.473312779365022e-01 7.29083e-13 1.79334e-12 2 -8.892636748573887e-01 -8.892636748574957e-01 1.07025e-13 3.01636e-12 3 6.694583990466549e-02 6.694583990476172e-02 9.62286e-14 5.77338e-12 ----------------------------------------------------------------------------------------------------- 11 Nh 1 2.469531066885103e+00 2.469531066884236e+00 8.66862e-13 1.22133e-11 2 5.543340620590926e+01 5.543340620591304e+01 3.77298e-12 1.02794e-10 * 3 6.828689528221560e+01 6.828689528221813e+01 2.52953e-12 5.32907e-12 ----------------------------------------------------------------------------------------------------- 12 Nh 1 -4.605958506176202e-01 -4.605958506173567e-01 2.63456e-13 1.14203e-12 2 3.403976364332033e+00 3.403976364330993e+00 1.04006e-12 5.19007e-12 3 3.963124284511442e+00 3.963124284511904e+00 4.62297e-13 1.92335e-12 ----------------------------------------------------------------------------------------------------- 13 Nh 1 5.338313620988474e+00 5.338313620988645e+00 1.70530e-13 1.29674e-12 2 1.597217272523731e+01 1.597217272523343e+01 3.88312e-12 1.42393e-11 3 -3.298312695210841e+00 -3.298312695210746e+00 9.54792e-14 6.56581e-11 * ----------------------------------------------------------------------------------------------------- 14 Nh 1 -1.772171828190576e-01 -1.772171828193660e-01 3.08392e-13 1.70844e-12 2 -7.027978437212055e-01 -7.027978437214177e-01 2.12275e-13 2.87037e-12 3 4.171849014446627e-01 4.171849014445276e-01 1.35059e-13 2.35739e-12 ----------------------------------------------------------------------------------------------------- 15 Nh 1 3.833620457688998e+01 3.833620457688803e+01 1.95399e-12 3.24434e-11 2 3.647957240456472e+01 3.647957240456152e+01 3.20455e-12 1.05302e-11 3 1.522690543051493e+00 1.522690543049114e+00 2.37899e-12 2.93765e-12 ----------------------------------------------------------------------------------------------------- 16 Nh 1 1.016205465660679e+00 1.016205465661511e+00 8.32667e-13 1.23523e-12 2 -1.231847220008086e+00 -1.231847220007432e+00 6.54365e-13 1.18394e-12 3 -7.696647736759211e-01 -7.696647736760159e-01 9.48130e-14 4.60176e-12 ----------------------------------------------------------------------------------------------------- 17 Nh 1 6.721543664668957e-01 6.721543664665272e-01 3.68594e-13 5.45330e-12 2 8.134332516332003e-01 8.134332516328394e-01 3.60934e-13 1.32439e-12 3 -1.047024614432756e+00 -1.047024614432237e+00 5.18696e-13 3.60845e-12 ----------------------------------------------------------------------------------------------------- 18 Nh 1 1.825063337318030e+00 1.825063337316746e+00 1.28431e-12 9.82814e-12 2 -2.394425883539405e+01 -2.394425883539365e+01 3.94351e-13 6.82476e-12 3 -2.322746506264682e+01 -2.322746506264740e+01 5.79092e-13 3.59179e-12 ----------------------------------------------------------------------------------------------------- 19 Nh 1 -1.462918761793268e+01 -1.462918761793109e+01 1.58273e-12 3.34133e-12 2 -1.393711074711592e+01 -1.393711074711434e+01 1.58273e-12 4.04654e-12 3 1.399535425356723e+00 1.399535425355896e+00 8.27338e-13 5.02931e-12 ----------------------------------------------------------------------------------------------------- 20 Nh 1 -2.864697101598815e+00 -2.864697101600141e+00 1.32649e-12 2.98783e-12 2 -7.490333895730536e+00 -7.490333895730402e+00 1.33227e-13 4.52527e-12 3 9.054484567884156e+00 9.054484567883849e+00 3.07310e-13 2.27498e-11 ----------------------------------------------------------------------------------------------------- 21 Nh 1 -2.011541146647278e+01 -2.011541146646940e+01 3.37863e-12 1.44382e-11 2 -4.225149288497257e+00 -4.225149288495913e+00 1.34381e-12 1.35509e-11 3 1.197312966117671e+01 1.197312966117694e+01 2.27374e-13 4.00213e-12 ----------------------------------------------------------------------------------------------------- 22 Nh 1 2.985311688427041e+00 2.985311688428417e+00 1.37534e-12 1.76570e-12 2 8.468025426193721e+00 8.468025426192948e+00 7.72715e-13 1.40687e-12 3 -6.208174402396577e+00 -6.208174402396132e+00 4.44977e-13 2.68141e-12 ----------------------------------------------------------------------------------------------------- 23 Nh 1 1.531426209798524e+01 1.531426209798351e+01 1.72840e-12 9.93516e-12 2 -1.716091706932244e+01 -1.716091706932291e+01 4.68958e-13 2.25953e-12 3 1.465711478003131e+01 1.465711478002698e+01 4.33609e-12 1.04432e-11 ----------------------------------------------------------------------------------------------------- 24 Nh 1 9.631779562714245e+00 9.631779562712467e+00 1.77813e-12 6.83364e-12 2 2.096086503308886e+01 2.096086503308884e+01 1.42109e-14 2.89191e-12 3 2.775729926166879e+00 2.775729926166916e+00 3.68594e-14 1.73181e-11 ----------------------------------------------------------------------------------------------------- 25 Nh 1 -2.118623199745712e+01 -2.118623199745607e+01 1.05516e-12 2.62190e-12 2 2.940529132124544e+00 2.940529132124240e+00 3.04201e-13 9.85434e-13 3 -9.039232805365046e+00 -9.039232805364701e+00 3.44613e-13 1.13207e-11 ----------------------------------------------------------------------------------------------------- 26 Nh 1 9.894338837291837e+00 9.894338837290325e+00 1.51168e-12 2.64500e-12 2 1.448835055486251e+01 1.448835055486320e+01 6.94556e-13 3.16795e-11 3 -1.107696940486935e+00 -1.107696940487288e+00 3.52385e-13 3.46900e-12 ----------------------------------------------------------------------------------------------------- 27 Nh 1 -1.007607952989186e+01 -1.007607952989194e+01 8.17124e-14 2.18741e-11 2 9.702887327606636e+00 9.702887327605836e+00 7.99361e-13 1.94333e-12 3 2.154580839019518e+01 2.154580839019553e+01 3.55271e-13 8.43769e-12 ----------------------------------------------------------------------------------------------------- 28 Nh 1 1.018864301961767e+00 1.018864301962488e+00 7.20757e-13 3.66240e-12 2 -1.063908912023025e+00 -1.063908912022261e+00 7.64722e-13 2.58948e-12 3 -7.968651745295188e-01 -7.968651745291193e-01 3.99458e-13 2.03704e-12 ----------------------------------------------------------------------------------------------------- 29 Nh 1 2.429752178186516e+00 2.429752178186391e+00 1.24789e-13 1.21281e-12 2 -1.564764110078721e+00 -1.564764110079370e+00 6.49703e-13 6.14664e-12 3 -5.004041201252774e+00 -5.004041201253428e+00 6.54587e-13 7.34524e-12 ----------------------------------------------------------------------------------------------------- 30 Nh 1 5.024256350600785e-01 5.024256350602112e-01 1.32672e-13 5.32685e-13 2 2.832226429285516e+00 2.832226429283700e+00 1.81588e-12 5.35438e-12 3 -3.540458508301589e+00 -3.540458508300704e+00 8.85070e-13 6.02096e-12 ----------------------------------------------------------------------------------------------------- 31 Nh 1 -7.821416450495137e-01 -7.821416450493734e-01 1.40221e-13 2.69074e-12 2 -2.438726287702040e+00 -2.438726287703023e+00 9.82769e-13 8.86402e-13 3 2.933975048067516e+00 2.933975048066691e+00 8.24230e-13 8.16547e-12 ----------------------------------------------------------------------------------------------------- 32 Nh 1 4.502625669824563e+00 4.502625669828418e+00 3.85469e-12 2.14975e-11 2 1.083247914350765e+01 1.083247914350760e+01 5.68434e-14 2.38032e-12 3 4.428364149477727e+00 4.428364149478239e+00 5.11591e-13 2.44427e-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 dicontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 2.70144e-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 = 3.41065120697 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.174843204621068e+01 -1.174843204621738e+01 6.70219e-12 1.25464e-11 2 -8.368710273800775e-02 -8.368710273728951e-02 7.18245e-13 4.05889e-12 3 -5.349809222036589e+00 -5.349809222032887e+00 3.70193e-12 9.82325e-13 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.115240959145262e+01 -8.115240959145800e+01 5.37170e-12 2.36255e-10 * 2 5.914046460260577e+01 5.914046460260244e+01 3.33245e-12 1.57172e-11 3 -2.182269534242598e+01 -2.182269534242298e+01 3.00560e-12 5.56426e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -1.347151654962907e+02 -1.347151654962927e+02 1.96110e-12 1.89573e-11 2 -3.708689126782689e+01 -3.708689126783059e+01 3.70903e-12 7.88631e-11 3 1.364987199096341e+02 1.364987199096518e+02 1.77067e-11 3.66072e-11 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -5.171326446077376e+01 -5.171326446077472e+01 9.66338e-13 3.65503e-11 2 -3.399725598148564e+01 -3.399725598148718e+01 1.54188e-12 1.47935e-11 3 -6.937382736286067e+01 -6.937382736286385e+01 3.18323e-12 6.12488e-12 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.988925070582613e+02 1.988925070582899e+02 2.86491e-11 3.94209e-11 2 -4.567572165351260e+01 -4.567572165350960e+01 3.00560e-12 3.27987e-11 3 -1.393646728757670e+02 -1.393646728757550e+02 1.19940e-11 2.32774e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 6.330264640996471e+00 6.330264641000826e+00 4.35563e-12 6.44462e-12 2 -6.541244428611478e+00 -6.541244428613974e+00 2.49667e-12 7.27951e-12 3 4.607404928970950e+00 4.607404928970714e+00 2.36255e-13 4.57945e-12 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -7.708528059759227e-01 -7.708528059738473e-01 2.07534e-12 1.70188e-11 2 -2.336519210011775e+00 -2.336519210012559e+00 7.84262e-13 1.87739e-11 3 -5.586719358712920e+00 -5.586719358714205e+00 1.28431e-12 2.64828e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 4.266351804228125e+01 4.266351804229689e+01 1.56390e-11 3.04752e-11 2 -1.077994074063607e+02 -1.077994074063523e+02 8.38440e-12 6.05382e-12 3 9.334792055141205e+01 9.334792055140817e+01 3.87956e-12 3.11076e-11 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -4.387698085355821e+01 -4.387698085355854e+01 3.26850e-13 4.46647e-11 2 -9.477773333787628e+01 -9.477773333787944e+01 3.15481e-12 5.84208e-11 3 -3.756882734658998e+01 -3.756882734658256e+01 7.41807e-12 4.21920e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.987984767568486e+01 5.987984767568813e+01 3.26139e-12 1.69607e-11 2 4.378255284098875e+01 4.378255284098779e+01 9.59233e-13 9.79128e-12 3 -4.965796650293782e+00 -4.965796650291469e+00 2.31370e-12 1.57341e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.073923263077162e+01 -2.073923263077097e+01 6.50147e-13 1.12728e-11 2 6.329459020978982e+01 6.329459020979153e+01 1.70530e-12 3.59179e-11 3 -1.851837203716413e+01 -1.851837203716219e+01 1.94333e-12 3.27915e-11 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -4.655543021532876e+00 -4.655543021539039e+00 6.16307e-12 3.22987e-10 * 2 3.758641726207164e+01 3.758641726207256e+01 9.16600e-13 3.10649e-11 3 5.430428759034119e+01 5.430428759034230e+01 1.10845e-12 9.42180e-12 ----------------------------------------------------------------------------------------------------- 13 Ni 1 6.030474677249616e+00 6.030474677247929e+00 1.68754e-12 8.99192e-12 2 9.526603435538212e+01 9.526603435539474e+01 1.26192e-11 6.83400e-11 3 -8.424875143920123e+01 -8.424875143923508e+01 3.38503e-11 8.82920e-11 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -9.931835422555217e-01 -9.931835422549795e-01 5.42233e-13 3.20004e-11 2 -3.340897603836066e+00 -3.340897603836100e+00 3.41949e-14 1.93792e-11 3 -9.333456484708161e-01 -9.333456484703986e-01 4.17555e-13 2.27471e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.107380782809219e+02 1.107380782809089e+02 1.30456e-11 7.11537e-11 2 7.027658369750900e+01 7.027658369752854e+01 1.95399e-11 6.83116e-11 3 -1.555973947692601e+02 -1.555973947692855e+02 2.54374e-11 3.45040e-11 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -8.870096937255516e+00 -8.870096937256621e+00 1.10489e-12 8.56204e-12 2 -3.764625449810842e+00 -3.764625449806306e+00 4.53593e-12 2.01519e-11 3 3.826140783994299e+00 3.826140783988062e+00 6.23679e-12 2.09668e-11 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -2.093919767890863e+02 -2.093919767890691e+02 1.72236e-11 5.09885e-11 2 -2.173286240160269e+02 -2.173286240160104e+02 1.65130e-11 6.17320e-11 3 -1.376762850184567e+01 -1.376762850184440e+01 1.27542e-12 2.23803e-11 ----------------------------------------------------------------------------------------------------- 18 Ni 1 1.875908178705491e+02 1.875908178705517e+02 2.61480e-12 9.99876e-11 2 2.638412478756222e+02 2.638412478756168e+02 5.40012e-12 2.56364e-11 3 -6.795660839052267e+00 -6.795660839052682e+00 4.14779e-13 2.65175e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -9.984636537305455e+00 -9.984636537303361e+00 2.09432e-12 1.83586e-11 2 -1.818666314149868e+01 -1.818666314149218e+01 6.49791e-12 1.31948e-11 3 3.185891153938057e+01 3.185891153937956e+01 1.00897e-12 1.55147e-11 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.413943048114863e+02 -1.413943048114904e+02 4.06430e-12 3.32250e-11 2 -1.178401477120183e+02 -1.178401477120091e+02 9.25127e-12 1.12720e-10 3 7.398907576618025e+01 7.398907576618819e+01 7.94387e-12 1.31166e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.184005764635243e+02 1.184005764635156e+02 8.73968e-12 3.50298e-11 2 -6.895366598799292e+01 -6.895366598799366e+01 7.38964e-13 3.14060e-12 3 -1.806916992733912e+01 -1.806916992733829e+01 8.27782e-13 1.41540e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 3.272788864570170e+01 3.272788864569540e+01 6.30251e-12 3.55342e-11 2 -9.329684594582505e+01 -9.329684594582653e+01 1.47793e-12 2.10321e-12 3 4.324677908628112e+01 4.324677908627969e+01 1.42109e-12 3.63087e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 8.081571883735016e+00 8.081571883735430e+00 4.13891e-13 1.97584e-11 2 -7.843673918506282e+00 -7.843673918501002e+00 5.28022e-12 9.92095e-12 3 -3.733788617167981e+00 -3.733788617168539e+00 5.57332e-13 5.37970e-12 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -1.244195786652057e+01 -1.244195786651633e+01 4.23306e-12 1.31894e-11 2 2.254716155867747e+01 2.254716155867631e+01 1.15818e-12 1.15072e-11 3 7.540963351876051e+00 7.540963351877015e+00 9.64562e-13 4.70655e-11 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.006748253952970e+02 -1.006748253952944e+02 2.58638e-12 2.64322e-11 2 4.641458953913460e+00 4.641458953914608e+00 1.14753e-12 9.45137e-11 3 -4.307409037911609e+01 -4.307409037911283e+01 3.26139e-12 6.57963e-12 ----------------------------------------------------------------------------------------------------- 26 Ni 1 8.116486026407313e+01 8.116486026406619e+01 6.93490e-12 4.50768e-11 2 5.293378812315728e+01 5.293378812316219e+01 4.90985e-12 1.02901e-10 3 -4.169278747511982e+01 -4.169278747511943e+01 3.90799e-13 2.59064e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.612346841502023e+02 1.612346841502043e+02 1.98952e-12 7.36122e-12 2 1.065311406065512e+02 1.065311406065542e+02 2.99849e-12 5.98703e-11 3 4.874009310282601e+01 4.874009310282123e+01 4.78195e-12 1.75056e-10 * ----------------------------------------------------------------------------------------------------- 28 Ni 1 -3.876717341481820e+01 -3.876717341481817e+01 2.13163e-14 6.47873e-11 2 8.421151456649927e+00 8.421151456649492e+00 4.35207e-13 1.97513e-11 3 4.391551178610154e+01 4.391551178610529e+01 3.75167e-12 2.83578e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.494744548747028e+02 -1.494744548747110e+02 8.12861e-12 3.43903e-11 2 2.065176068589328e+01 2.065176068589372e+01 4.33431e-13 1.46585e-11 3 1.126156843811616e+02 1.126156843811476e+02 1.39408e-11 7.08269e-11 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.672542753970138e+00 8.672542753961734e+00 8.40394e-12 1.36264e-11 2 3.496010416927901e+01 3.496010416926062e+01 1.83888e-11 2.85354e-11 3 -3.470845911444084e+01 -3.470845911443998e+01 8.59757e-13 2.51319e-11 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.218845568418975e+01 2.218845568419189e+01 2.14584e-12 2.90719e-11 2 -2.916715467281669e+01 -2.916715467282010e+01 3.40350e-12 2.45137e-12 3 4.292261328175148e+01 4.292261328175003e+01 1.44951e-12 3.71230e-10 * ----------------------------------------------------------------------------------------------------- 32 Ni 1 -2.323159701604681e+01 -2.323159701604527e+01 1.53122e-12 2.66702e-11 2 4.146302438664113e+00 4.146302438664974e+00 8.60645e-13 3.23306e-11 3 7.757690846953748e+00 7.757690846952119e+00 1.62892e-12 1.90825e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 8.58250e-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 = No | a0 = 4.84091567993 | (Configuration in file "config-No.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 No 1 1.477473878086881e-01 1.477473878088187e-01 1.30618e-13 1.22133e-12 2 4.182439226098022e-02 4.182439226103867e-02 5.84532e-14 9.83547e-13 3 5.893088061718917e-02 5.893088061717234e-02 1.68338e-14 1.75138e-12 ----------------------------------------------------------------------------------------------------- 2 No 1 -2.341651473042155e+00 -2.341651473042349e+00 1.94067e-13 1.63292e-12 2 1.779744278409648e+00 1.779744278409642e+00 5.55112e-15 1.71463e-12 3 -1.905353869871773e-01 -1.905353869870514e-01 1.25899e-13 1.53888e-12 ----------------------------------------------------------------------------------------------------- 3 No 1 1.152918620630547e+00 1.152918620630461e+00 8.54872e-14 1.68998e-12 2 -4.755252864197519e-01 -4.755252864197881e-01 3.61933e-14 1.33321e-12 3 -1.789651764058671e+00 -1.789651764058943e+00 2.72449e-13 1.26343e-13 ----------------------------------------------------------------------------------------------------- 4 No 1 -5.058151410101421e-01 -5.058151410105363e-01 3.94129e-13 5.86864e-13 2 -9.256786817571523e-01 -9.256786817571274e-01 2.48690e-14 3.02425e-13 3 6.562951917652463e-01 6.562951917650374e-01 2.08944e-13 4.94604e-13 ----------------------------------------------------------------------------------------------------- 5 No 1 1.665519592793387e+00 1.665519592793306e+00 8.12683e-14 2.41296e-12 2 -2.400439708966668e+00 -2.400439708965936e+00 7.31415e-13 6.23501e-13 3 8.031072387905980e-02 8.031072387905709e-02 2.70617e-15 1.31972e-12 ----------------------------------------------------------------------------------------------------- 6 No 1 7.562547413178301e-01 7.562547413178229e-01 7.21645e-15 5.41567e-13 2 -3.443039405856048e-01 -3.443039405856735e-01 6.87228e-14 8.07299e-13 3 -1.023952338702650e+00 -1.023952338703085e+00 4.35429e-13 5.71099e-13 ----------------------------------------------------------------------------------------------------- 7 No 1 2.081848498952019e+00 2.081848498951946e+00 7.28306e-14 2.79332e-13 2 -1.108888308072403e+00 -1.108888308072551e+00 1.48104e-13 1.72173e-12 3 -2.344752641059165e+00 -2.344752641058308e+00 8.56648e-13 4.52971e-13 ----------------------------------------------------------------------------------------------------- 8 No 1 -9.345531007545365e-01 -9.345531007546287e-01 9.22595e-14 5.02931e-13 2 4.324061396222347e-01 4.324061396222421e-01 7.38298e-15 1.42888e-11 * 3 5.103844251819718e-01 5.103844251820231e-01 5.12923e-14 2.88691e-12 ----------------------------------------------------------------------------------------------------- 9 No 1 -6.809055231689553e-01 -6.809055231691311e-01 1.75859e-13 1.49014e-12 2 -1.703004720605139e-01 -1.703004720607625e-01 2.48607e-13 5.32741e-13 3 -1.222322602531745e+00 -1.222322602532022e+00 2.77112e-13 1.68199e-12 ----------------------------------------------------------------------------------------------------- 10 No 1 9.333433103585848e-01 9.333433103590456e-01 4.60854e-13 2.63145e-12 2 5.289966942342792e-01 5.289966942348616e-01 5.82423e-13 2.55462e-12 3 -4.668180642473729e-01 -4.668180642489514e-01 1.57852e-12 5.38897e-12 ----------------------------------------------------------------------------------------------------- 11 No 1 2.010262211211656e+00 2.010262211211853e+00 1.97620e-13 1.40288e-12 2 -7.671698087582097e-01 -7.671698087578942e-01 3.15525e-13 3.38085e-12 3 2.762194415666269e-01 2.762194415663290e-01 2.97873e-13 7.31526e-13 ----------------------------------------------------------------------------------------------------- 12 No 1 -1.564885747839343e+00 -1.564885747839127e+00 2.16049e-13 1.30118e-12 2 1.186643370731521e+00 1.186643370732282e+00 7.60725e-13 2.82618e-12 3 4.956948858185671e-01 4.956948858184591e-01 1.07969e-13 7.71938e-13 ----------------------------------------------------------------------------------------------------- 13 No 1 -1.763020668053977e-01 -1.763020668055006e-01 1.02862e-13 1.01322e-12 2 4.690678463873139e-01 4.690678463870929e-01 2.20990e-13 1.54715e-12 3 -1.028898274502196e-01 -1.028898274501140e-01 1.05665e-13 4.33403e-13 ----------------------------------------------------------------------------------------------------- 14 No 1 1.597261786868125e-01 1.597261786866201e-01 1.92402e-13 2.06410e-12 2 2.050114574669924e-01 2.050114574668161e-01 1.76220e-13 1.79778e-12 3 -4.217649928023860e-02 -4.217649928019034e-02 4.82531e-14 3.71837e-12 ----------------------------------------------------------------------------------------------------- 15 No 1 5.946022108542936e-02 5.946022108561598e-02 1.86622e-13 1.99964e-12 2 7.363477637834710e-01 7.363477637832083e-01 2.62679e-13 8.72080e-13 3 6.260774483586428e-01 6.260774483587913e-01 1.48548e-13 7.68607e-13 ----------------------------------------------------------------------------------------------------- 16 No 1 -9.716585418459804e-01 -9.716585418463110e-01 3.30513e-13 2.41840e-12 2 2.610550283623680e-02 2.610550283643050e-02 1.93696e-13 1.97971e-12 3 -9.216525491120821e-01 -9.216525491122942e-01 2.12164e-13 1.72529e-13 ----------------------------------------------------------------------------------------------------- 17 No 1 -1.515098012881110e+00 -1.515098012881230e+00 1.19904e-13 6.75904e-13 2 -9.102304540022953e-02 -9.102304540076703e-02 5.37501e-13 1.42442e-13 3 9.783101175459843e-01 9.783101175457722e-01 2.12053e-13 1.18483e-12 ----------------------------------------------------------------------------------------------------- 18 No 1 -3.208927730320374e-01 -3.208927730325813e-01 5.43843e-13 2.80476e-12 2 1.309731838695654e+00 1.309731838695994e+00 3.39950e-13 4.30811e-12 3 -4.421642639768401e-01 -4.421642639767009e-01 1.39111e-13 2.44493e-12 ----------------------------------------------------------------------------------------------------- 19 No 1 -9.833198640399259e-02 -9.833198640302297e-02 9.69613e-13 2.41655e-12 2 -6.324476876622401e-01 -6.324476876619917e-01 2.48468e-13 1.44307e-12 3 3.105770534981764e-01 3.105770534988110e-01 6.34548e-13 2.48468e-12 ----------------------------------------------------------------------------------------------------- 20 No 1 -2.617844871295720e-01 -2.617844871302043e-01 6.32272e-13 1.35297e-12 2 -4.129998453126028e-01 -4.129998453122545e-01 3.48277e-13 2.10376e-12 3 4.491303013300987e-01 4.491303013300446e-01 5.40679e-14 3.09242e-12 ----------------------------------------------------------------------------------------------------- 21 No 1 -1.887350484349381e+00 -1.887350484348890e+00 4.90497e-13 4.10627e-12 2 -8.079749685168206e-01 -8.079749685177834e-01 9.62785e-13 4.48530e-12 3 1.646641642589884e+00 1.646641642589378e+00 5.05818e-13 1.41331e-12 ----------------------------------------------------------------------------------------------------- 22 No 1 3.871361642768787e-01 3.871361642767118e-01 1.66922e-13 3.63798e-12 2 1.051025569219020e+00 1.051025569219221e+00 2.01172e-13 1.18261e-12 3 8.145217487910063e-01 8.145217487914804e-01 4.74176e-13 1.84619e-12 ----------------------------------------------------------------------------------------------------- 23 No 1 5.847609500320804e-01 5.847609500320580e-01 2.24265e-14 1.45339e-12 2 -4.463807392118201e-01 -4.463807392120970e-01 2.76834e-13 1.82171e-12 3 3.003462818081535e-01 3.003462818081371e-01 1.64313e-14 4.45916e-12 ----------------------------------------------------------------------------------------------------- 24 No 1 2.867711788581051e-01 2.867711788590387e-01 9.33642e-13 1.52517e-12 2 1.032075290159656e+00 1.032075290159182e+00 4.74509e-13 6.73173e-12 3 5.961330318283479e-01 5.961330318287710e-01 4.23106e-13 3.01326e-12 ----------------------------------------------------------------------------------------------------- 25 No 1 -6.112622339977879e-01 -6.112622339972923e-01 4.95604e-13 3.03046e-12 2 6.025849129545920e-02 6.025849129613364e-02 6.74440e-13 3.11710e-12 3 -2.318044899436363e-01 -2.318044899438514e-01 2.15050e-13 1.15294e-12 ----------------------------------------------------------------------------------------------------- 26 No 1 1.587822755691148e+00 1.587822755691358e+00 2.10276e-13 3.10307e-12 2 9.396420270597593e-01 9.396420270600645e-01 3.05200e-13 1.11366e-12 3 -1.497174090439658e+00 -1.497174090438915e+00 7.42073e-13 5.27711e-12 ----------------------------------------------------------------------------------------------------- 27 No 1 5.047321523630739e-01 5.047321523620000e-01 1.07392e-12 3.32656e-12 2 -6.947316055645191e-01 -6.947316055648564e-01 3.37286e-13 6.47005e-12 3 7.090224976089161e-01 7.090224976104711e-01 1.55498e-12 1.28553e-12 ----------------------------------------------------------------------------------------------------- 28 No 1 -1.285114617090741e+00 -1.285114617091002e+00 2.60902e-13 2.14229e-12 2 1.720859367711891e-01 1.720859367718453e-01 6.56197e-13 2.42878e-12 3 1.069224800818336e+00 1.069224800817588e+00 7.47402e-13 6.75149e-12 ----------------------------------------------------------------------------------------------------- 29 No 1 -1.696867641789688e-01 -1.696867641786361e-01 3.32762e-13 3.26369e-12 2 -1.716942842847376e+00 -1.716942842847932e+00 5.56000e-13 1.26565e-12 3 -1.088905653020459e+00 -1.088905653018917e+00 1.54232e-12 9.38361e-13 ----------------------------------------------------------------------------------------------------- 30 No 1 1.670719947772064e+00 1.670719947771645e+00 4.18998e-13 7.23421e-13 2 3.854444941936485e-01 3.854444941939996e-01 3.51108e-13 7.37133e-13 3 -3.929880241885694e-01 -3.929880241888721e-01 3.02758e-13 1.48126e-12 ----------------------------------------------------------------------------------------------------- 31 No 1 4.187959611248646e-01 4.187959611244754e-01 3.89189e-13 1.77286e-12 2 -7.994561050825505e-01 -7.994561050824174e-01 1.33116e-13 1.55165e-12 3 3.724926538282743e-01 3.724926538281321e-01 1.42164e-13 2.65676e-12 ----------------------------------------------------------------------------------------------------- 32 No 1 -1.082526919433067e+00 -1.082526919433334e+00 2.66676e-13 5.81313e-13 2 1.437851953091400e+00 1.437851953091290e+00 1.09690e-13 2.38010e-12 3 1.807475068164004e+00 1.807475068163933e+00 7.06102e-14 1.83453e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.11924e-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 = 5.22600269318 | (Configuration in file "config-Np.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Np 1 1.687598552920673e+00 1.687598552919839e+00 8.34444e-13 4.36566e-11 2 5.121118703820355e-01 5.121118703819112e-01 1.24345e-13 2.73292e-11 3 1.227084920511978e+00 1.227084920515893e+00 3.91487e-12 1.09426e-11 ----------------------------------------------------------------------------------------------------- 2 Np 1 -1.484671227467897e+01 -1.484671227467988e+01 9.07718e-13 1.01288e-11 2 8.399266667158662e+00 8.399266667153835e+00 4.82636e-12 2.14104e-11 3 -1.154945193313374e+01 -1.154945193313251e+01 1.22569e-12 2.72635e-11 ----------------------------------------------------------------------------------------------------- 3 Np 1 -6.426206059977464e+00 -6.426206059971563e+00 5.90106e-12 1.09317e-11 2 -6.680695370373396e+00 -6.680695370376201e+00 2.80487e-12 9.31966e-12 3 1.936858572092250e+01 1.936858572091841e+01 4.08562e-12 6.41620e-12 ----------------------------------------------------------------------------------------------------- 4 Np 1 -1.275079331674050e+01 -1.275079331674345e+01 2.95231e-12 2.56062e-11 2 -1.859911626690784e+01 -1.859911626690651e+01 1.32516e-12 3.56692e-11 3 1.154266377022607e+01 1.154266377022535e+01 7.21201e-13 3.83604e-11 ----------------------------------------------------------------------------------------------------- 5 Np 1 1.044282676814540e+01 1.044282676815473e+01 9.32765e-12 2.01652e-11 2 -1.710654809473488e+01 -1.710654809472402e+01 1.08642e-11 6.47375e-11 3 -2.131314900030480e+01 -2.131314900029946e+01 5.33618e-12 3.42801e-11 ----------------------------------------------------------------------------------------------------- 6 Np 1 7.311081655190208e+00 7.311081655190500e+00 2.92211e-13 1.55369e-11 2 9.804925508277137e+00 9.804925508277080e+00 5.68434e-14 2.24638e-11 3 -7.476407207601062e+00 -7.476407207600750e+00 3.11751e-13 1.26123e-10 ----------------------------------------------------------------------------------------------------- 7 Np 1 1.198246618312033e+01 1.198246618311850e+01 1.82254e-12 1.53388e-11 2 -1.176965094544958e+01 -1.176965094544042e+01 9.16245e-12 3.38289e-11 3 9.362076646797838e+00 9.362076646815913e+00 1.80744e-11 7.99609e-11 ----------------------------------------------------------------------------------------------------- 8 Np 1 -1.294920651693130e+01 -1.294920651693258e+01 1.28253e-12 8.19789e-12 2 -8.502666573914786e+00 -8.502666573923744e+00 8.95817e-12 7.41451e-12 3 1.604646940395059e+01 1.604646940394219e+01 8.40217e-12 5.18590e-11 ----------------------------------------------------------------------------------------------------- 9 Np 1 -1.692072406623524e+01 -1.692072406623949e+01 4.24905e-12 2.18279e-11 2 -2.406622385112285e+00 -2.406622385112027e+00 2.58460e-13 1.17342e-11 3 -1.969675970153087e+01 -1.969675970153096e+01 8.52651e-14 9.68008e-11 ----------------------------------------------------------------------------------------------------- 10 Np 1 2.763766169102534e+01 2.763766169102696e+01 1.61648e-12 7.89981e-11 2 1.914879899508262e+01 1.914879899508318e+01 5.54223e-13 3.87530e-11 3 -2.880255248877556e+01 -2.880255248877092e+01 4.63629e-12 1.29212e-11 ----------------------------------------------------------------------------------------------------- 11 Np 1 3.538289987186520e+01 3.538289987186067e+01 4.52616e-12 1.83178e-11 2 1.880313701819886e+01 1.880313701819560e+01 3.26494e-12 8.83915e-12 3 -1.851163131019097e+01 -1.851163131019484e+01 3.87246e-12 1.55502e-10 ----------------------------------------------------------------------------------------------------- 12 Np 1 -2.770486096043323e+01 -2.770486096044201e+01 8.77520e-12 4.92797e-11 2 9.141052144237557e+00 9.141052144236777e+00 7.79821e-13 3.97371e-11 3 3.596763980797054e+01 3.596763980796624e+01 4.29878e-12 8.37872e-11 ----------------------------------------------------------------------------------------------------- 13 Np 1 2.325756703889975e+01 2.325756703886643e+01 3.33209e-11 5.68043e-11 2 7.479335782657196e+00 7.479335782662908e+00 5.71188e-12 6.68212e-11 3 -1.649159244154077e+01 -1.649159244154258e+01 1.81188e-12 1.41256e-11 ----------------------------------------------------------------------------------------------------- 14 Np 1 3.731641621860209e+00 3.731641621863996e+00 3.78675e-12 1.14615e-11 2 1.276868419320153e+00 1.276868419318825e+00 1.32783e-12 2.84324e-11 3 -1.051111866138877e+01 -1.051111866139040e+01 1.62537e-12 6.07994e-11 ----------------------------------------------------------------------------------------------------- 15 Np 1 5.721692421676637e+00 5.721692421663846e+00 1.27907e-11 2.51505e-11 2 -1.742124258645925e+01 -1.742124258647962e+01 2.03748e-11 4.26148e-11 3 -1.218703458803037e+01 -1.218703458802758e+01 2.78710e-12 4.21192e-11 ----------------------------------------------------------------------------------------------------- 16 Np 1 -1.101729345970345e+01 -1.101729345969310e+01 1.03508e-11 7.84972e-12 2 -1.128076762972924e-01 -1.128076762971957e-01 9.66727e-14 3.62567e-12 3 9.197147744866703e+00 9.197147744881063e+00 1.43601e-11 6.34213e-11 ----------------------------------------------------------------------------------------------------- 17 Np 1 -2.198379980785132e+01 -2.198379980782996e+01 2.13625e-11 8.92300e-11 2 -9.932257551032423e+00 -9.932257551032910e+00 4.86722e-13 1.55000e-10 3 -1.943140198388838e+01 -1.943140198385751e+01 3.08660e-11 1.02567e-10 ----------------------------------------------------------------------------------------------------- 18 Np 1 3.097068945074436e+01 3.097068945075213e+01 7.76623e-12 1.32907e-11 2 -8.310032586485221e+00 -8.310032586481045e+00 4.17621e-12 4.72422e-11 3 2.960063722728028e+00 2.960063722724573e+00 3.45501e-12 4.83205e-11 ----------------------------------------------------------------------------------------------------- 19 Np 1 1.149250756169436e+01 1.149250756167313e+01 2.12381e-11 6.10179e-12 2 -2.645873725676239e+00 -2.645873725681781e+00 5.54223e-12 3.28138e-11 3 1.749910931418878e+01 1.749910931419286e+01 4.08207e-12 1.57883e-11 ----------------------------------------------------------------------------------------------------- 20 Np 1 -1.287481249017729e+01 -1.287481249017083e+01 6.46416e-12 1.35135e-10 2 -6.484861600255263e+00 -6.484861600255997e+00 7.34524e-13 4.83231e-11 3 1.531212297254219e+01 1.531212297254469e+01 2.50289e-12 4.60734e-11 ----------------------------------------------------------------------------------------------------- 21 Np 1 -2.018382134007327e+01 -2.018382134006472e+01 8.54428e-12 4.99085e-11 2 -3.714371568451689e+00 -3.714371568451728e+00 3.86358e-14 6.20743e-11 3 -2.100448374393739e+01 -2.100448374393604e+01 1.35003e-12 1.55680e-11 ----------------------------------------------------------------------------------------------------- 22 Np 1 1.367018842946479e+01 1.367018842945337e+01 1.14202e-11 2.60645e-11 2 3.171286233133859e+00 3.171286233124484e+00 9.37428e-12 2.18443e-11 3 1.002976694328061e+01 1.002976694327593e+01 4.68070e-12 3.69305e-11 ----------------------------------------------------------------------------------------------------- 23 Np 1 1.336965114750509e+01 1.336965114750569e+01 5.98632e-13 1.30537e-10 2 9.791167876633574e-01 9.791167876457433e-01 1.76141e-11 1.50983e-11 3 1.195181615132869e+01 1.195181615132293e+01 5.76073e-12 1.20925e-10 ----------------------------------------------------------------------------------------------------- 24 Np 1 -3.093835760733149e+00 -3.093835760732315e+00 8.33555e-13 2.79559e-11 2 8.008054526491149e+00 8.008054526487133e+00 4.01634e-12 3.45644e-11 3 -2.448665758606345e+00 -2.448665758606112e+00 2.33591e-13 2.27867e-11 ----------------------------------------------------------------------------------------------------- 25 Np 1 -3.280106186789826e+01 -3.280106186789569e+01 2.57216e-12 1.37135e-11 2 9.498818190319591e+00 9.498818190308489e+00 1.11022e-11 1.03590e-10 3 6.806851157924843e+00 6.806851157936179e+00 1.13358e-11 8.98721e-11 ----------------------------------------------------------------------------------------------------- 26 Np 1 -1.118075249661437e+01 -1.118075249660886e+01 5.51204e-12 4.38884e-11 2 9.134810433348071e-01 9.134810433235943e-01 1.12128e-11 6.53475e-11 3 -1.724760411919088e+01 -1.724760411919009e+01 7.88702e-13 6.36220e-11 ----------------------------------------------------------------------------------------------------- 27 Np 1 1.968514736531895e+01 1.968514736531813e+01 8.24230e-13 1.30314e-11 2 -6.487385049847628e+00 -6.487385049818728e+00 2.89004e-11 3.21778e-11 3 6.122833104704005e+00 6.122833104690879e+00 1.31264e-11 1.70921e-11 ----------------------------------------------------------------------------------------------------- 28 Np 1 -6.117429039454069e+00 -6.117429039452396e+00 1.67244e-12 4.11449e-11 2 9.926207839959524e+00 9.926207839960140e+00 6.16396e-13 7.09424e-11 3 3.525033261412921e+00 3.525033261417905e+00 4.98401e-12 2.74527e-11 ----------------------------------------------------------------------------------------------------- 29 Np 1 -2.380598865486588e+01 -2.380598865487586e+01 9.98313e-12 6.96971e-11 2 -1.568551928518047e+00 -1.568551928533293e+00 1.52458e-11 5.34850e-11 3 4.499353511609486e+00 4.499353511613921e+00 4.43467e-12 7.43317e-12 ----------------------------------------------------------------------------------------------------- 30 Np 1 3.775048656474609e+00 3.775048656466220e+00 8.38840e-12 1.18541e-10 2 1.463645451280243e+01 1.463645451279993e+01 2.49578e-12 1.12898e-10 3 8.644164257882299e+00 8.644164257903858e+00 2.15596e-11 3.47136e-11 ----------------------------------------------------------------------------------------------------- 31 Np 1 3.391749097119662e+00 3.391749097130184e+00 1.05218e-11 6.36646e-11 2 1.268016581510610e+00 1.268016581509381e+00 1.22879e-12 9.70015e-11 3 4.585315072204445e+00 4.585315072210067e+00 5.62217e-12 4.73035e-11 ----------------------------------------------------------------------------------------------------- 32 Np 1 1.114688059934220e+01 1.114688059933752e+01 4.67715e-12 9.53086e-11 2 -1.224248211013713e+00 -1.224248211011249e+00 2.46336e-12 6.31171e-11 3 1.202375545306741e+01 1.202375545306943e+01 2.01084e-12 3.98561e-11 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 1.79898e-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 = 1.81535148621 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -4.984004849830034e+03 -4.984004849829924e+03 1.10049e-10 5.69344e-10 2 -4.081152650986926e+03 -4.081152650987124e+03 1.97815e-10 2.21326e-09 3 2.948088337393971e+02 2.948088337393244e+02 7.26459e-11 4.66167e-09 ----------------------------------------------------------------------------------------------------- 2 O 1 4.773368074726280e+03 4.773368074725938e+03 3.41970e-10 1.99998e-09 2 4.154445366449573e+03 4.154445366450296e+03 7.23048e-10 1.08957e-09 3 -9.829691797956593e+02 -9.829691797957375e+02 7.82165e-11 1.33946e-09 ----------------------------------------------------------------------------------------------------- 3 O 1 2.874228546519336e+02 2.874228546519820e+02 4.84874e-11 1.81052e-09 2 -3.295743987910303e+02 -3.295743987910675e+02 3.72324e-11 4.18930e-09 3 5.385427505956104e+02 5.385427505959093e+02 2.98883e-10 8.11042e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 -1.051692231929452e+01 -1.051692231932557e+01 3.10436e-11 2.00147e-09 2 -9.441503615719282e+01 -9.441503615722395e+01 3.11360e-11 2.45507e-10 3 1.062482079375008e+01 1.062482079379460e+01 4.45173e-11 3.85572e-09 ----------------------------------------------------------------------------------------------------- 5 O 1 -1.083904493489824e+04 -1.083904493489895e+04 7.07587e-10 2.48110e-09 2 -1.019324116438276e+04 -1.019324116438314e+04 3.80169e-10 1.65892e-09 3 1.996070810158050e+02 1.996070810163046e+02 4.99625e-10 3.20952e-09 ----------------------------------------------------------------------------------------------------- 6 O 1 1.096076375037419e+04 1.096076375037528e+04 1.09321e-09 1.63491e-08 * 2 5.509475774294836e+03 5.509475774294085e+03 7.51243e-10 3.15140e-09 3 -3.940097583455766e+03 -3.940097583455589e+03 1.76897e-10 1.93268e-09 ----------------------------------------------------------------------------------------------------- 7 O 1 5.064881133037643e+02 5.064881133035480e+02 2.16289e-10 1.86634e-09 2 -2.514899793004512e+00 -2.514899791816468e+00 1.18804e-09 1.57468e-08 * 3 -2.938519939648935e+02 -2.938519939646836e+02 2.09923e-10 2.97661e-09 ----------------------------------------------------------------------------------------------------- 8 O 1 2.827922564896940e+03 2.827922564897121e+03 1.80080e-10 4.25007e-09 2 -1.113949395049599e+04 -1.113949395049557e+04 4.20187e-10 3.98177e-09 3 -1.119222475101599e+04 -1.119222475101652e+04 5.34783e-10 3.86171e-09 ----------------------------------------------------------------------------------------------------- 9 O 1 -9.410023572119198e+01 -9.410023572110734e+01 8.46399e-11 1.61549e-10 2 1.382277574588696e+02 1.382277574590364e+02 1.66779e-10 3.58243e-08 * 3 -8.864640191513969e+01 -8.864640191536218e+01 2.22485e-10 2.36655e-09 ----------------------------------------------------------------------------------------------------- 10 O 1 2.481038556707812e+01 2.481038556693800e+01 1.40115e-10 3.28342e-10 2 8.337207354022048e+01 8.337207353996472e+01 2.55767e-10 1.45927e-09 3 -2.569052300275948e+01 -2.569052300303621e+01 2.76732e-10 5.72815e-10 ----------------------------------------------------------------------------------------------------- 11 O 1 -1.568658126162032e+03 -1.568658126161966e+03 6.61657e-11 3.35399e-09 2 4.010712033677494e+02 4.010712033689049e+02 1.15546e-09 2.23713e-09 3 3.238606329482531e+02 3.238606329482693e+02 1.61435e-11 3.80805e-09 ----------------------------------------------------------------------------------------------------- 12 O 1 -9.708885097718062e+00 -9.708885097958042e+00 2.39980e-10 3.77844e-09 2 -2.073739559052942e+01 -2.073739559019434e+01 3.35074e-10 2.50885e-09 3 -1.992475451925417e+01 -1.992475451960481e+01 3.50642e-10 3.10788e-10 ----------------------------------------------------------------------------------------------------- 13 O 1 -8.183225643651185e+02 -8.183225643646842e+02 4.34284e-10 1.24487e-10 2 7.297817059264180e+02 7.297817059265374e+02 1.19371e-10 1.09344e-09 3 -3.030972334413919e+03 -3.030972334413343e+03 5.76165e-10 3.42698e-09 ----------------------------------------------------------------------------------------------------- 14 O 1 1.066768349314128e+02 1.066768349313108e+02 1.02062e-10 2.85215e-09 2 1.852499918192068e+02 1.852499918193126e+02 1.05786e-10 1.77266e-09 3 6.376043040041976e+01 6.376043040043702e+01 1.72591e-11 3.07105e-09 ----------------------------------------------------------------------------------------------------- 15 O 1 2.433115713690806e+03 2.433115713689349e+03 1.45701e-09 2.18188e-09 2 4.355096102671381e+03 4.355096102671086e+03 2.95586e-10 2.66664e-09 3 4.967936338409646e+03 4.967936338409678e+03 3.18323e-11 3.63843e-08 * ----------------------------------------------------------------------------------------------------- 16 O 1 7.716204612312714e+03 7.716204612312411e+03 3.02862e-10 2.77578e-09 2 1.830543425753919e+03 1.830543425753725e+03 1.93722e-10 1.62095e-09 3 -7.080818936840261e+03 -7.080818936840164e+03 9.64064e-11 2.27010e-09 ----------------------------------------------------------------------------------------------------- 17 O 1 -9.140577503331646e+03 -9.140577503331479e+03 1.67347e-10 4.14366e-09 2 -3.283753257983814e+04 -3.283753257983872e+04 5.82077e-10 5.29690e-09 3 -3.121066449036221e+04 -3.121066449036056e+04 1.65892e-09 9.57516e-09 ----------------------------------------------------------------------------------------------------- 18 O 1 -2.165066302597987e+03 -2.165066302597744e+03 2.42380e-10 3.41470e-09 2 -1.161347364990316e+03 -1.161347364989595e+03 7.21684e-10 2.01180e-09 3 1.254358464866738e+02 1.254358464877834e+02 1.10965e-09 3.51166e-09 ----------------------------------------------------------------------------------------------------- 19 O 1 1.314116092084857e+04 1.314116092084912e+04 5.52973e-10 7.51788e-09 2 -9.299194547842563e+02 -9.299194547846652e+02 4.08818e-10 7.05177e-09 3 6.516418331342174e+03 6.516418331341876e+03 2.97405e-10 5.47152e-09 ----------------------------------------------------------------------------------------------------- 20 O 1 -3.999589543198903e+03 -3.999589543198967e+03 6.36646e-11 2.44472e-09 2 3.367983876466932e+04 3.367983876466873e+04 5.89353e-10 2.35450e-08 * 3 2.477027606811321e+04 2.477027606811275e+04 4.54747e-10 3.37131e-08 * ----------------------------------------------------------------------------------------------------- 21 O 1 -4.838353918174723e+02 -4.838353918158538e+02 1.61856e-09 1.51411e-08 * 2 -1.013387631815533e+01 -1.013387631791047e+01 2.44858e-10 4.13810e-09 3 3.220913667485183e+02 3.220913667478595e+02 6.58758e-10 3.34580e-09 ----------------------------------------------------------------------------------------------------- 22 O 1 1.417531436430974e+03 1.417531436431108e+03 1.33923e-10 3.17641e-09 2 -2.504804056422436e+02 -2.504804056421963e+02 4.72937e-11 2.63259e-09 3 1.077737394506246e+03 1.077737394505673e+03 5.72982e-10 2.78717e-08 * ----------------------------------------------------------------------------------------------------- 23 O 1 2.611589627190912e+02 2.611589627191730e+02 8.17977e-11 3.77503e-08 * 2 -2.607092509528088e+02 -2.607092509529433e+02 1.34435e-10 2.10014e-09 3 6.322307215203104e+01 6.322307215212820e+01 9.71667e-11 1.97611e-09 ----------------------------------------------------------------------------------------------------- 24 O 1 -8.983116448799120e+01 -8.983116448817862e+01 1.87413e-10 8.63339e-09 2 -3.826277148624981e+02 -3.826277148624372e+02 6.08793e-11 2.44529e-09 3 7.129263125789682e+02 7.129263125780329e+02 9.35302e-10 2.95518e-09 ----------------------------------------------------------------------------------------------------- 25 O 1 -1.379415848871273e+00 -1.379415848886963e+00 1.56908e-11 1.19695e-09 2 1.649219981123621e+02 1.649219981123337e+02 2.84217e-11 2.20203e-09 3 1.919097751377265e+02 1.919097751378463e+02 1.19741e-10 3.97620e-09 ----------------------------------------------------------------------------------------------------- 26 O 1 -7.678531940888811e+03 -7.678531940888501e+03 3.10138e-10 2.37014e-09 2 -1.582563555909230e+03 -1.582563555912071e+03 2.84081e-09 1.40053e-08 * 3 7.133308236389787e+03 7.133308236387757e+03 2.02999e-09 6.17547e-10 ----------------------------------------------------------------------------------------------------- 27 O 1 7.579900322789130e+01 7.579900322801055e+01 1.19243e-10 3.08034e-10 2 -1.056218237276778e+02 -1.056218237278778e+02 1.99904e-10 6.68010e-10 3 -1.131857220408976e+01 -1.131857220412862e+01 3.88667e-11 3.78910e-09 ----------------------------------------------------------------------------------------------------- 28 O 1 -7.132205859690146e+01 -7.132205859681021e+01 9.12479e-11 1.42333e-09 2 7.788635064513571e+01 7.788635064484770e+01 2.88011e-10 1.29673e-09 3 -2.484324285590681e+01 -2.484324285588725e+01 1.95541e-11 2.65329e-09 ----------------------------------------------------------------------------------------------------- 29 O 1 -2.766062922613216e+03 -2.766062922613770e+03 5.54337e-10 3.76258e-09 2 1.201991787455735e+04 1.201991787455626e+04 1.08776e-09 1.19690e-09 3 1.061915910305488e+04 1.061915910305508e+04 2.05546e-10 6.19912e-09 ----------------------------------------------------------------------------------------------------- 30 O 1 2.603720556743405e+02 2.603720556739841e+02 3.56408e-10 3.73421e-09 2 8.435287593782718e+01 8.435287593807264e+01 2.45464e-10 7.15492e-09 3 -8.040495043138249e+01 -8.040495043124953e+01 1.32957e-10 4.69313e-10 ----------------------------------------------------------------------------------------------------- 31 O 1 1.163605135160410e+02 1.163605135161484e+02 1.07491e-10 1.48083e-09 2 -1.538278143127422e+02 -1.538278143134108e+02 6.68564e-10 2.50307e-09 3 3.342030134280529e+01 3.342030134284690e+01 4.16165e-11 4.65696e-09 ----------------------------------------------------------------------------------------------------- 32 O 1 -1.886030350965959e+02 -1.886030350970397e+02 4.43805e-10 5.36770e-09 2 1.217120723313414e+02 1.217120723315955e+02 2.54090e-10 1.84585e-10 3 1.738101902133753e+01 1.738101902146489e+01 1.27361e-10 2.40129e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 2.47176e-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 = Og | a0 = 4.31831932068 | (Configuration in file "config-Og.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Og 1 1.955341483099762e-02 1.955341483097988e-02 1.77428e-14 2.17534e-14 2 -1.303954703784500e-02 -1.303954703787081e-02 2.58127e-14 9.87030e-13 3 -2.069065965773402e-02 -2.069065965775376e-02 1.97412e-14 7.77399e-14 ----------------------------------------------------------------------------------------------------- 2 Og 1 -8.038081617013428e-02 -8.038081617012087e-02 1.34059e-14 9.84074e-14 2 2.581305936823859e-03 2.581305936842346e-03 1.84874e-14 1.21765e-13 3 4.255022943037259e-02 4.255022943034219e-02 3.03993e-14 3.38271e-13 ----------------------------------------------------------------------------------------------------- 3 Og 1 9.973384071197403e-02 9.973384071193908e-02 3.49443e-14 1.02751e-13 2 -1.354343550197404e-02 -1.354343550199536e-02 2.13267e-14 1.72161e-13 3 -1.004481136613221e-01 -1.004481136613214e-01 7.21645e-16 1.77927e-13 ----------------------------------------------------------------------------------------------------- 4 Og 1 -4.187450923088486e-02 -4.187450923090100e-02 1.61329e-14 4.25243e-13 2 4.275065071924709e-01 4.275065071924960e-01 2.50910e-14 5.77871e-14 3 -4.694837068632461e-01 -4.694837068631698e-01 7.63833e-14 1.40721e-13 ----------------------------------------------------------------------------------------------------- 5 Og 1 -4.695419877775626e-02 -4.695419877776801e-02 1.17475e-14 5.48103e-14 2 -7.102426293064117e-02 -7.102426293062462e-02 1.65423e-14 8.10726e-13 3 2.218707245044410e-03 2.218707245031506e-03 1.29042e-14 1.82269e-13 ----------------------------------------------------------------------------------------------------- 6 Og 1 3.400173644346231e-02 3.400173644347129e-02 8.97893e-15 1.79648e-13 2 1.152010937695887e-01 1.152010937695893e-01 5.41234e-16 8.09977e-13 3 -1.869574553470934e-02 -1.869574553469893e-02 1.04118e-14 3.86999e-13 ----------------------------------------------------------------------------------------------------- 7 Og 1 -2.100722871712684e-02 -2.100722871713101e-02 4.17374e-15 2.41709e-13 2 -1.204349406514806e-02 -1.204349406514998e-02 1.92207e-15 6.30232e-13 3 7.992528346466755e-02 7.992528346464930e-02 1.82493e-14 3.85275e-13 ----------------------------------------------------------------------------------------------------- 8 Og 1 -2.178370906632020e-02 -2.178370906630808e-02 1.21222e-14 2.32987e-13 2 -2.153409437547526e-01 -2.153409437547089e-01 4.36873e-14 3.98986e-13 3 2.536673241606276e-01 2.536673241605773e-01 5.03486e-14 1.11078e-13 ----------------------------------------------------------------------------------------------------- 9 Og 1 -3.600401718823289e-02 -3.600401718824738e-02 1.44884e-14 1.82063e-13 2 -2.205360120218883e-01 -2.205360120218853e-01 3.02536e-15 2.07057e-13 3 -1.952583078745910e-01 -1.952583078745925e-01 1.44329e-15 8.15459e-14 ----------------------------------------------------------------------------------------------------- 10 Og 1 -4.345537265612765e-02 -4.345537265614999e-02 2.23363e-14 2.18929e-13 2 9.194211743467830e-02 9.194211743466033e-02 1.79717e-14 2.96943e-13 3 -1.305676208723781e-01 -1.305676208724766e-01 9.84768e-14 9.06497e-14 ----------------------------------------------------------------------------------------------------- 11 Og 1 3.740244535900881e-01 3.740244535901182e-01 3.00870e-14 1.08397e-12 2 -2.462919378358021e-01 -2.462919378358312e-01 2.91156e-14 4.22606e-13 3 -2.431398509322797e-01 -2.431398509322000e-01 7.96863e-14 4.62547e-13 ----------------------------------------------------------------------------------------------------- 12 Og 1 -1.103922327363489e-01 -1.103922327363400e-01 8.97893e-15 5.66269e-13 2 2.831406145868242e-01 2.831406145868487e-01 2.44804e-14 1.15963e-13 3 1.979261969453616e-01 1.979261969454276e-01 6.59750e-14 6.09901e-13 ----------------------------------------------------------------------------------------------------- 13 Og 1 -1.722944050956393e-01 -1.722944050957240e-01 8.46268e-14 4.84557e-13 2 8.002249466626624e-02 8.002249466623232e-02 3.39173e-14 3.53523e-13 3 -3.999384629556997e-01 -3.999384629559924e-01 2.92766e-13 5.70821e-13 ----------------------------------------------------------------------------------------------------- 14 Og 1 2.740802912910122e-02 2.740802912897406e-02 1.27162e-13 5.60052e-13 2 3.091562998797643e-01 3.091562998797009e-01 6.33937e-14 6.50313e-13 3 -2.893217567370909e-01 -2.893217567370319e-01 5.90639e-14 2.86771e-13 ----------------------------------------------------------------------------------------------------- 15 Og 1 3.105177481204527e-01 3.105177481205560e-01 1.03362e-13 1.00653e-12 2 -4.034805095307286e-01 -4.034805095307550e-01 2.64233e-14 6.63358e-13 3 4.005050941722910e-01 4.005050941725705e-01 2.79443e-13 5.11702e-13 ----------------------------------------------------------------------------------------------------- 16 Og 1 -1.487365982313867e-01 -1.487365982313542e-01 3.25018e-14 2.31926e-13 2 1.487058353613129e-01 1.487058353613673e-01 5.44287e-14 6.80567e-13 3 -2.790503076500045e-01 -2.790503076499739e-01 3.06422e-14 9.99867e-13 ----------------------------------------------------------------------------------------------------- 17 Og 1 -1.748586186927762e-01 -1.748586186927815e-01 5.32907e-15 1.05602e-12 2 -5.325744329806624e-01 -5.325744329807122e-01 4.97380e-14 5.62106e-13 3 4.343906473617715e-01 4.343906473618473e-01 7.57727e-14 1.15347e-11 * ----------------------------------------------------------------------------------------------------- 18 Og 1 2.461026539833610e-01 2.461026539834369e-01 7.59393e-14 7.83817e-14 2 1.809389986346586e-01 1.809389986345556e-01 1.03001e-13 2.51105e-13 3 -3.462437081261895e-02 -3.462437081267672e-02 5.77732e-14 4.74468e-13 ----------------------------------------------------------------------------------------------------- 19 Og 1 1.939562127399372e-01 1.939562127398680e-01 6.91391e-14 1.02636e-11 * 2 -1.858286413705743e-01 -1.858286413705813e-01 6.99441e-15 5.45064e-13 3 -4.883643738032515e-03 -4.883643738047696e-03 1.51806e-14 3.84007e-14 ----------------------------------------------------------------------------------------------------- 20 Og 1 -2.388198552361681e-01 -2.388198552361457e-01 2.24265e-14 5.21000e-13 2 2.138954147132963e-01 2.138954147135388e-01 2.42417e-13 3.16358e-13 3 9.038532628079322e-02 9.038532628081583e-02 2.26069e-14 3.62238e-13 ----------------------------------------------------------------------------------------------------- 21 Og 1 -1.027446596251239e-01 -1.027446596251355e-01 1.16157e-14 9.36973e-13 2 -7.632905386950416e-02 -7.632905386945774e-02 4.64212e-14 3.61516e-13 3 -1.959834095481215e-01 -1.959834095481297e-01 8.16014e-15 7.54341e-13 ----------------------------------------------------------------------------------------------------- 22 Og 1 4.520275242128431e-02 4.520275242130050e-02 1.61884e-14 2.25889e-13 2 -7.853042286429331e-02 -7.853042286422902e-02 6.42819e-14 7.67164e-14 3 -1.272840287611287e-01 -1.272840287611197e-01 8.96505e-15 3.35121e-13 ----------------------------------------------------------------------------------------------------- 23 Og 1 2.199938634104466e-01 2.199938634104497e-01 3.02536e-15 4.87388e-13 2 -1.448007719589608e-01 -1.448007719590488e-01 8.80407e-14 1.17989e-12 3 1.060575803517480e-01 1.060575803517893e-01 4.12725e-14 3.37605e-13 ----------------------------------------------------------------------------------------------------- 24 Og 1 -2.122626818371073e-01 -2.122626818372075e-01 1.00225e-13 3.44419e-13 2 1.900328879824584e-01 1.900328879824401e-01 1.83187e-14 3.12445e-13 3 8.851152054128798e-02 8.851152054132215e-02 3.41671e-14 1.00850e-13 ----------------------------------------------------------------------------------------------------- 25 Og 1 -2.432230371886183e-01 -2.432230371884676e-01 1.50768e-13 9.30089e-14 2 1.752884766776610e-02 1.752884766784490e-02 7.88085e-14 4.15508e-13 3 2.709014006676929e-01 2.709014006677424e-01 4.94604e-14 3.42282e-13 ----------------------------------------------------------------------------------------------------- 26 Og 1 -1.856717715343039e-01 -1.856717715343009e-01 3.08087e-15 5.53529e-13 2 1.687554982857947e-01 1.687554982858186e-01 2.38976e-14 1.93429e-13 3 1.778576012490404e-01 1.778576012491161e-01 7.56895e-14 6.70741e-13 ----------------------------------------------------------------------------------------------------- 27 Og 1 2.301648825634330e-01 2.301648825634028e-01 3.02813e-14 2.73170e-13 2 -2.053705599328559e-01 -2.053705599328314e-01 2.44527e-14 1.01835e-12 3 6.915547727240324e-03 6.915547727241692e-03 1.36783e-15 2.98889e-13 ----------------------------------------------------------------------------------------------------- 28 Og 1 -1.719131495207495e-01 -1.719131495207600e-01 1.04083e-14 8.18207e-13 2 1.915390877448140e-01 1.915390877447931e-01 2.08167e-14 2.63817e-13 3 -1.917114224097378e-02 -1.917114224095347e-02 2.03101e-14 2.73559e-13 ----------------------------------------------------------------------------------------------------- 29 Og 1 -2.202984075889306e-01 -2.202984075889412e-01 1.06026e-14 5.10619e-13 2 -3.192589658571162e-01 -3.192589658573867e-01 2.70506e-13 7.31359e-13 3 -8.258947567470129e-02 -8.258947567457163e-02 1.29660e-13 5.46736e-12 * ----------------------------------------------------------------------------------------------------- 30 Og 1 4.430324015974668e-01 4.430324015975505e-01 8.37108e-14 7.75380e-13 2 2.036982188786979e-01 2.036982188785477e-01 1.50130e-13 9.20070e-13 3 1.495928955284901e-01 1.495928955284507e-01 3.93574e-14 3.16913e-13 ----------------------------------------------------------------------------------------------------- 31 Og 1 1.299578538747292e-01 1.299578538746756e-01 5.36793e-14 3.89411e-13 2 7.155742646369805e-03 7.155742646425900e-03 5.60958e-14 6.40284e-13 3 1.867174930346889e-01 1.867174930345862e-01 1.02723e-13 3.59879e-13 ----------------------------------------------------------------------------------------------------- 32 Og 1 -1.009745743229984e-01 -1.009745743230095e-01 1.11439e-14 1.38903e-13 2 1.061920261311613e-01 1.061920261311034e-01 5.78704e-14 2.46470e-13 3 1.230077553535142e-01 1.230077553533624e-01 1.51781e-13 5.24233e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 7.83926e-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 = Os | a0 = 3.96075630188 | (Configuration in file "config-Os.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Os 1 -7.482794271731329e+01 -7.482794271729807e+01 1.52198e-11 9.29390e-12 2 -7.553569453319663e+01 -7.553569453319587e+01 7.67386e-13 5.37597e-11 3 -1.449300558541276e+00 -1.449300558542368e+00 1.09135e-12 9.20197e-12 ----------------------------------------------------------------------------------------------------- 2 Os 1 9.520198399849627e+01 9.520198399850480e+01 8.52651e-12 4.31157e-11 2 1.537511905962464e+00 1.537511905958889e+00 3.57492e-12 5.51659e-11 3 -7.951177927701512e+01 -7.951177927701532e+01 1.98952e-13 5.76534e-11 ----------------------------------------------------------------------------------------------------- 3 Os 1 8.674044425780872e+01 8.674044425781315e+01 4.43379e-12 5.02496e-11 2 -1.626593568883558e+02 -1.626593568883457e+02 1.01466e-11 9.73728e-11 3 -2.470364545263090e+02 -2.470364545262979e+02 1.10845e-11 2.20751e-10 ----------------------------------------------------------------------------------------------------- 4 Os 1 -6.879574774455527e+01 -6.879574774455591e+01 6.39488e-13 7.73355e-11 2 -1.471165401500620e+01 -1.471165401500965e+01 3.44613e-12 1.48201e-11 3 -8.675965005237693e+00 -8.675965005241808e+00 4.11582e-12 2.93454e-11 ----------------------------------------------------------------------------------------------------- 5 Os 1 -4.612863569739184e+01 -4.612863569738700e+01 4.84590e-12 6.99032e-11 2 -4.384477840580089e+01 -4.384477840579774e+01 3.15481e-12 7.24540e-11 3 -5.342670439099169e+01 -5.342670439099940e+01 7.71649e-12 3.98330e-11 ----------------------------------------------------------------------------------------------------- 6 Os 1 8.357733638438894e+01 8.357733638438995e+01 1.00897e-12 4.80043e-11 2 9.967317215387260e+00 9.967317215382192e+00 5.06795e-12 1.32552e-11 3 -4.740373090771829e+01 -4.740373090772755e+01 9.25837e-12 2.73417e-11 ----------------------------------------------------------------------------------------------------- 7 Os 1 8.089778792074416e+01 8.089778792074291e+01 1.25056e-12 1.10987e-11 2 -8.140092284753328e+01 -8.140092284752843e+01 4.84590e-12 1.97247e-11 3 -4.097153775710348e+01 -4.097153775710335e+01 1.27898e-13 2.52300e-10 ----------------------------------------------------------------------------------------------------- 8 Os 1 -8.732318787923593e+01 -8.732318787925030e+01 1.43672e-11 1.45094e-09 * 2 6.356121511384435e+01 6.356121511384421e+01 1.42109e-13 3.56053e-11 3 7.695689151323074e+01 7.695689151322092e+01 9.81970e-12 7.51783e-09 * ----------------------------------------------------------------------------------------------------- 9 Os 1 -2.524838180598044e+01 -2.524838180596787e+01 1.25731e-11 4.65654e-11 2 -2.490168685473553e+01 -2.490168685472952e+01 6.00764e-12 2.38813e-11 3 -4.843560390754312e+01 -4.843560390754732e+01 4.19931e-12 8.28706e-11 ----------------------------------------------------------------------------------------------------- 10 Os 1 -2.225376833966218e+01 -2.225376833966308e+01 9.02389e-13 1.70566e-11 2 2.177952856759818e+01 2.177952856760974e+01 1.15641e-11 5.03206e-11 3 -1.808735304757359e+01 -1.808735304756948e+01 4.10694e-12 1.43210e-11 ----------------------------------------------------------------------------------------------------- 11 Os 1 7.841874451315759e+01 7.841874451315256e+01 5.03064e-12 1.34861e-11 2 1.046756136798106e+02 1.046756136798342e+02 2.36042e-11 7.55620e-10 * 3 1.026261342073076e+02 1.026261342072777e+02 2.99707e-11 1.04990e-10 ----------------------------------------------------------------------------------------------------- 12 Os 1 9.810201898016133e-01 9.810201898510659e-01 4.94526e-11 7.80155e-11 2 2.738280352088873e+01 2.738280352089334e+01 4.61142e-12 7.39746e-11 3 3.974558945254458e+01 3.974558945253180e+01 1.27756e-11 1.04308e-11 ----------------------------------------------------------------------------------------------------- 13 Os 1 3.688348725472163e+00 3.688348725467725e+00 4.43778e-12 1.81326e-11 2 1.074294832312754e+00 1.074294832305615e+00 7.13940e-12 2.51137e-11 3 -5.668362424790582e+00 -5.668362424790908e+00 3.25961e-13 5.86784e-11 ----------------------------------------------------------------------------------------------------- 14 Os 1 -3.557386211611837e+00 -3.557386211601031e+00 1.08060e-11 2.41021e-11 2 1.123542579123704e+01 1.123542579124259e+01 5.55822e-12 1.14841e-11 3 -1.661251236083563e+01 -1.661251236084777e+01 1.21361e-11 1.15548e-10 ----------------------------------------------------------------------------------------------------- 15 Os 1 3.560056466990587e+01 3.560056466990877e+01 2.89901e-12 7.66320e-11 2 -7.371553329988222e+01 -7.371553329986298e+01 1.92415e-11 5.23812e-11 3 -7.440199490910620e+00 -7.440199490894867e+00 1.57536e-11 2.79988e-10 ----------------------------------------------------------------------------------------------------- 16 Os 1 -2.078738097918142e+01 -2.078738097920981e+01 2.83897e-11 1.91182e-10 2 6.508014061762471e+01 6.508014061762523e+01 5.25802e-13 1.56177e-11 3 -6.629691270961713e+01 -6.629691270962672e+01 9.59233e-12 5.86340e-11 ----------------------------------------------------------------------------------------------------- 17 Os 1 -1.350217000830332e+02 -1.350217000830347e+02 1.47793e-12 8.74820e-11 2 -5.597426798940346e+01 -5.597426798941225e+01 8.79652e-12 1.10155e-10 3 9.263177968845147e+01 9.263177968845058e+01 8.95284e-13 4.61426e-11 ----------------------------------------------------------------------------------------------------- 18 Os 1 1.967165041473134e+01 1.967165041474554e+01 1.42002e-11 5.98028e-11 2 2.164758887476222e+02 2.164758887476111e+02 1.10845e-11 2.59092e-10 3 1.401751787389334e+02 1.401751787389108e+02 2.26237e-11 6.84111e-11 ----------------------------------------------------------------------------------------------------- 19 Os 1 9.917894929402120e+00 9.917894929405646e+00 3.52607e-12 1.50091e-10 2 1.212289441614093e+00 1.212289441622030e+00 7.93698e-12 3.57272e-11 3 1.533988607462710e+01 1.533988607460562e+01 2.14726e-11 1.12578e-10 ----------------------------------------------------------------------------------------------------- 20 Os 1 2.841819092726058e+00 2.841819092733867e+00 7.80931e-12 5.75362e-11 2 -4.037566130701454e+01 -4.037566130701278e+01 1.75504e-12 1.26413e-10 3 6.131357494169506e+01 6.131357494169060e+01 4.45510e-12 2.07905e-11 ----------------------------------------------------------------------------------------------------- 21 Os 1 -1.319897597425429e+01 -1.319897597425533e+01 1.04272e-12 4.74962e-11 2 -4.095041137232244e+01 -4.095041137231647e+01 5.97566e-12 7.52181e-11 3 3.687178698623406e+01 3.687178698623766e+01 3.59535e-12 4.34284e-11 ----------------------------------------------------------------------------------------------------- 22 Os 1 1.295110558181097e+01 1.295110558181310e+01 2.12630e-12 3.19549e-11 2 7.125396859588287e+01 7.125396859588143e+01 1.43530e-12 1.09438e-10 3 2.538210791914081e+01 2.538210791913848e+01 2.33769e-12 4.81535e-11 ----------------------------------------------------------------------------------------------------- 23 Os 1 4.327875180076435e-01 4.327875180140860e-01 6.44251e-12 1.56603e-10 2 -5.239121592350670e+00 -5.239121592343762e+00 6.90825e-12 5.70228e-11 3 1.009076588635031e+01 1.009076588636005e+01 9.74509e-12 6.55760e-11 ----------------------------------------------------------------------------------------------------- 24 Os 1 -9.735153877112369e+01 -9.735153877109168e+01 3.20028e-11 7.09548e-11 2 -1.655586990859275e+02 -1.655586990859252e+02 2.30216e-12 1.50322e-10 3 5.717343830769434e+00 5.717343830755277e+00 1.41576e-11 5.72342e-12 ----------------------------------------------------------------------------------------------------- 25 Os 1 1.061560616207967e+01 1.061560616207731e+01 2.35900e-12 5.33742e-11 2 5.854742304598047e+01 5.854742304596751e+01 1.29603e-11 6.13909e-11 3 -5.897687526821564e+01 -5.897687526821717e+01 1.52767e-12 1.09736e-10 ----------------------------------------------------------------------------------------------------- 26 Os 1 -3.989355014022396e+01 -3.989355014023231e+01 8.35598e-12 6.60876e-11 2 6.021694885308023e+00 6.021694885301347e+00 6.67555e-12 5.86002e-11 3 1.772210913799103e+01 1.772210913799108e+01 4.26326e-14 3.69909e-11 ----------------------------------------------------------------------------------------------------- 27 Os 1 -4.656007232344505e+01 -4.656007232344738e+01 2.33058e-12 5.37241e-11 2 3.632397842466068e+01 3.632397842465653e+01 4.14957e-12 7.06990e-12 3 1.012489750786043e+01 1.012489750785189e+01 8.53895e-12 8.29115e-11 ----------------------------------------------------------------------------------------------------- 28 Os 1 8.443882538697750e+00 8.443882538700874e+00 3.12461e-12 4.82174e-11 2 5.726209017827456e+00 5.726209017826042e+00 1.41398e-12 6.54421e-10 * 3 5.054025897091583e+00 5.054025897091125e+00 4.57412e-13 2.60885e-11 ----------------------------------------------------------------------------------------------------- 29 Os 1 9.796868265756411e+00 9.796868265760812e+00 4.40181e-12 1.10509e-10 2 -6.384165086307403e+01 -6.384165086308972e+01 1.56888e-11 8.18332e-11 3 3.139857575110388e+01 3.139857575111147e+01 7.58860e-12 9.18057e-10 * ----------------------------------------------------------------------------------------------------- 30 Os 1 1.566590710141535e+01 1.566590710142995e+01 1.46088e-11 6.70521e-11 2 1.628312805400684e+01 1.628312805398453e+01 2.23146e-11 1.56220e-10 3 4.343089927378598e+01 4.343089927378517e+01 8.02913e-13 7.50617e-11 ----------------------------------------------------------------------------------------------------- 31 Os 1 1.284223819150212e+02 1.284223819150100e+02 1.11982e-11 1.84968e-10 2 1.346918732157843e+02 1.346918732158143e+02 3.00133e-11 3.07807e-11 3 -7.232021778325619e+00 -7.232021778321523e+00 4.09539e-12 5.70131e-11 ----------------------------------------------------------------------------------------------------- 32 Os 1 -2.917865512411593e+00 -2.917865512426943e+00 1.53499e-11 1.84495e-10 2 -4.120865618749714e+00 -4.120865618733738e+00 1.59757e-11 1.78551e-11 3 -7.356233396388972e+00 -7.356233396429604e+00 4.06324e-11 8.89333e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 5.04093e-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 = 2.94305515289 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -4.860449525543107e+02 -4.860449525543377e+02 2.70006e-11 1.49498e-10 2 -4.863572672314329e+02 -4.863572672314205e+02 1.24487e-11 9.60654e-11 3 8.310179165290716e+00 8.310179165295938e+00 5.22249e-12 5.12657e-11 ----------------------------------------------------------------------------------------------------- 2 P 1 3.214921941765640e+02 3.214921941765449e+02 1.90994e-11 1.85310e-11 2 5.994903071331624e+02 5.994903071331383e+02 2.41016e-11 3.24007e-11 3 -1.824861647547603e+02 -1.824861647547708e+02 1.05445e-11 9.04180e-10 * ----------------------------------------------------------------------------------------------------- 3 P 1 -3.805445664298317e+02 -3.805445664298314e+02 2.84217e-13 1.68143e-10 2 -3.061768263426060e+02 -3.061768263426059e+02 5.68434e-14 6.36646e-11 3 3.321285740538294e+02 3.321285740538261e+02 3.29692e-12 2.51589e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 -1.265973876543996e+01 -1.265973876542162e+01 1.83427e-11 8.21441e-11 2 -3.749447871852046e+02 -3.749447871852489e+02 4.43379e-11 2.00941e-10 3 1.159599138046760e+01 1.159599138045483e+01 1.27685e-11 1.42640e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 2.624093537407869e+02 2.624093537407512e+02 3.56408e-11 3.57716e-10 2 -5.247201010135102e+02 -5.247201010135271e+02 1.69393e-11 1.06184e-10 3 -6.929341808155941e+02 -6.929341808155439e+02 5.02496e-11 2.06114e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 2.616907467877395e+01 2.616907467877282e+01 1.13332e-12 4.92690e-11 2 4.315910467611658e+01 4.315910467612491e+01 8.32756e-12 1.61748e-10 3 -1.020377330568682e+01 -1.020377330567796e+01 8.86402e-12 1.23919e-11 ----------------------------------------------------------------------------------------------------- 7 P 1 4.616554888114457e+01 4.616554888113316e+01 1.14113e-11 1.03668e-10 2 -2.667420742556182e+01 -2.667420742556029e+01 1.53477e-12 6.95159e-11 3 2.693644359565633e+01 2.693644359565384e+01 2.49401e-12 3.48415e-11 ----------------------------------------------------------------------------------------------------- 8 P 1 1.700987861792631e+02 1.700987861792337e+02 2.94165e-11 2.52641e-10 2 7.012092994841015e+02 7.012092994840527e+02 4.87717e-11 1.37788e-10 3 4.771875101176975e+02 4.771875101177213e+02 2.37605e-11 1.89857e-10 ----------------------------------------------------------------------------------------------------- 9 P 1 -1.675843149489931e+00 -1.675843149507598e+00 1.76676e-11 3.31513e-11 2 1.608322768247386e+02 1.608322768247647e+02 2.61196e-11 1.84826e-10 3 -1.772339364785384e+02 -1.772339364785434e+02 5.00222e-12 2.17995e-11 ----------------------------------------------------------------------------------------------------- 10 P 1 -4.636011033545753e+01 -4.636011033545966e+01 2.13163e-12 2.18918e-11 2 2.026529941985323e+01 2.026529941985147e+01 1.76215e-12 4.22986e-11 3 -1.142443684023347e+01 -1.142443684023296e+01 5.16920e-13 1.33031e-11 ----------------------------------------------------------------------------------------------------- 11 P 1 1.570426003499420e+01 1.570426003498706e+01 7.13918e-12 5.71294e-11 2 1.303069995336277e+01 1.303069995337763e+01 1.48521e-11 1.18682e-10 3 -2.115966019995040e+02 -2.115966019994776e+02 2.64606e-11 1.42563e-10 ----------------------------------------------------------------------------------------------------- 12 P 1 -1.012789848041117e+01 -1.012789848042133e+01 1.01554e-11 2.52776e-12 2 2.000016405714400e+01 2.000016405713241e+01 1.15854e-11 6.53202e-11 3 -1.869023851987857e+01 -1.869023851989069e+01 1.21148e-11 4.78160e-11 ----------------------------------------------------------------------------------------------------- 13 P 1 4.640970493421829e+01 4.640970493422058e+01 2.29505e-12 1.06724e-10 2 -5.084440534565215e+01 -5.084440534563597e+01 1.61791e-11 7.24967e-11 3 -4.623839987012910e+01 -4.623839987013803e+01 8.93152e-12 1.37220e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 -1.215538917396003e+01 -1.215538917395482e+01 5.21361e-12 5.47136e-11 2 -5.850216060278238e+00 -5.850216060279097e+00 8.58869e-13 2.33316e-11 3 7.053382319421139e+00 7.053382319437538e+00 1.63984e-11 4.97211e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 -1.882587471938579e+01 -1.882587471938465e+01 1.14042e-12 1.78488e-10 2 -1.051348045574460e+01 -1.051348045574972e+01 5.12479e-12 3.18927e-11 3 4.157623436597783e+00 4.157623436596317e+00 1.46549e-12 2.14806e-11 ----------------------------------------------------------------------------------------------------- 16 P 1 -4.037923148072864e+01 -4.037923148072370e+01 4.94538e-12 7.73710e-11 2 2.459643377560711e+01 2.459643377561168e+01 4.56879e-12 1.06404e-11 3 -3.938141630351876e+01 -3.938141630351173e+01 7.03437e-12 4.00746e-11 ----------------------------------------------------------------------------------------------------- 17 P 1 -3.795237256107948e+01 -3.795237256105511e+01 2.43716e-11 3.94849e-11 2 -4.930722778177911e+01 -4.930722778177788e+01 1.23634e-12 7.67315e-11 3 -7.021002734267263e+01 -7.021002734267694e+01 4.30589e-12 2.14015e-11 ----------------------------------------------------------------------------------------------------- 18 P 1 -9.988569857959304e+01 -9.988569857962445e+01 3.14060e-11 8.78373e-11 2 5.487679457620046e+01 5.487679457617749e+01 2.29718e-11 5.87690e-11 3 -2.821215006666008e+02 -2.821215006665875e+02 1.33582e-11 1.33014e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -2.050634414539243e+02 -2.050634414539063e+02 1.79909e-11 6.93205e-11 2 -1.471668166159062e+02 -1.471668166159188e+02 1.25624e-11 8.01776e-11 3 3.227708022774590e+02 3.227708022774831e+02 2.41585e-11 6.87805e-11 ----------------------------------------------------------------------------------------------------- 20 P 1 -4.870855362234528e+01 -4.870855362234707e+01 1.79057e-12 8.30767e-11 2 9.318638706235570e+00 9.318638706225061e+00 1.05089e-11 4.10338e-13 3 5.217591752429675e+01 5.217591752429106e+01 5.69145e-12 7.61489e-10 * ----------------------------------------------------------------------------------------------------- 21 P 1 2.736460466273973e+02 2.736460466274274e+02 3.01270e-11 1.80364e-10 2 -2.235954810447089e+01 -2.235954810445821e+01 1.26796e-11 2.96652e-11 3 -1.728152507536179e+02 -1.728152507535679e+02 5.00791e-11 2.94023e-10 ----------------------------------------------------------------------------------------------------- 22 P 1 7.469878259138236e-01 7.469878259137861e-01 3.75255e-14 1.10315e-10 2 1.148853366445796e+02 1.148853366445837e+02 4.10694e-12 9.52269e-11 3 -5.033280308570207e+01 -5.033280308571290e+01 1.08216e-11 1.21148e-10 ----------------------------------------------------------------------------------------------------- 23 P 1 -1.445296803068332e+01 -1.445296803068029e+01 3.02691e-12 4.09042e-11 2 -6.356052292322060e+01 -6.356052292320343e+01 1.71667e-11 8.66365e-11 3 8.352341405626730e+01 8.352341405625450e+01 1.28040e-11 1.06809e-10 ----------------------------------------------------------------------------------------------------- 24 P 1 3.582897064081870e+02 3.582897064082766e+02 8.95852e-11 2.63242e-10 2 -1.357380817873203e+02 -1.357380817873381e+02 1.77351e-11 7.27880e-11 3 1.019979101685340e+02 1.019979101685701e+02 3.60529e-11 4.55032e-11 ----------------------------------------------------------------------------------------------------- 25 P 1 -1.722572125130255e+02 -1.722572125130424e+02 1.68257e-11 7.10543e-11 2 1.373487558759547e+02 1.373487558759434e+02 1.13118e-11 5.31486e-11 3 3.208527349973942e+02 3.208527349974333e+02 3.91083e-11 3.20597e-11 ----------------------------------------------------------------------------------------------------- 26 P 1 2.178654743883764e+02 2.178654743883639e+02 1.25056e-11 7.02585e-11 2 4.594311055370217e+01 4.594311055371159e+01 9.42180e-12 8.93010e-11 3 -1.914781387451340e+02 -1.914781387451339e+02 5.68434e-14 4.39115e-11 ----------------------------------------------------------------------------------------------------- 27 P 1 -1.591926190100500e+02 -1.591926190100560e+02 6.08225e-12 2.17995e-11 2 2.913763195794917e+02 2.913763195794976e+02 5.85487e-12 8.49241e-11 3 5.693479555074888e+01 5.693479555075609e+01 7.21201e-12 2.16005e-11 ----------------------------------------------------------------------------------------------------- 28 P 1 -1.496163295794166e+02 -1.496163295793980e+02 1.85878e-11 8.27924e-11 2 -6.216668274021198e+00 -6.216668274022655e+00 1.45661e-12 1.02931e-11 3 2.054593742227249e+02 2.054593742227221e+02 2.87059e-12 1.84002e-10 ----------------------------------------------------------------------------------------------------- 29 P 1 8.319992880125592e+01 8.319992880125388e+01 2.04636e-12 4.59437e-11 2 -1.051158757674222e+02 -1.051158757674351e+02 1.29177e-11 3.50724e-11 3 -1.464418712424362e+00 -1.464418712420400e+00 3.96150e-12 5.46847e-11 ----------------------------------------------------------------------------------------------------- 30 P 1 1.349315041936840e+02 1.349315041936865e+02 2.52953e-12 1.72889e-10 2 3.235365147256233e+01 3.235365147256319e+01 8.59757e-13 9.35216e-11 3 1.386089432267401e+01 1.386089432269021e+01 1.61950e-11 3.34328e-11 ----------------------------------------------------------------------------------------------------- 31 P 1 9.152274570218830e+01 9.152274570219241e+01 4.10694e-12 2.37335e-10 2 -8.946461677810834e+01 -8.946461677810285e+01 5.48539e-12 1.49157e-10 3 -2.148606675653786e+00 -2.148606675640782e+00 1.30047e-11 5.79057e-11 ----------------------------------------------------------------------------------------------------- 32 P 1 -1.527485161336145e+02 -1.527485161336303e+02 1.58025e-11 1.14568e-10 2 1.363244563594263e+02 1.363244563594243e+02 1.93268e-12 1.00840e-10 3 1.358143476805894e+02 1.358143476805936e+02 4.20641e-12 5.90319e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 1.05425e-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 = Pa | a0 = 5.501039505 | (Configuration in file "config-Pa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pa 1 -1.342041592229958e+00 -1.342041592231350e+00 1.39222e-12 1.50801e-10 * 2 -1.953643167875729e+00 -1.953643167873782e+00 1.94711e-12 7.82374e-12 3 -6.257275448766081e-01 -6.257275448785250e-01 1.91691e-12 2.86797e-11 ----------------------------------------------------------------------------------------------------- 2 Pa 1 5.908862591182324e+00 5.908862591184207e+00 1.88383e-12 2.90612e-12 2 -2.306155951687754e+00 -2.306155951687143e+00 6.11067e-13 9.10516e-12 3 -5.093449217127767e+00 -5.093449217125384e+00 2.38298e-12 5.91172e-12 ----------------------------------------------------------------------------------------------------- 3 Pa 1 -2.029314490127909e+00 -2.029314490130148e+00 2.23910e-12 4.67955e-11 2 -9.087755594219114e+00 -9.087755594219004e+00 1.10134e-13 3.38218e-12 3 3.921043319847103e+00 3.921043319845546e+00 1.55698e-12 1.63203e-12 ----------------------------------------------------------------------------------------------------- 4 Pa 1 -4.902558505162115e+00 -4.902558505165160e+00 3.04556e-12 2.10738e-11 2 1.411378724166924e+01 1.411378724168619e+01 1.69447e-11 2.00160e-11 3 -1.252690182441277e+01 -1.252690182441209e+01 6.82121e-13 1.06350e-11 ----------------------------------------------------------------------------------------------------- 5 Pa 1 -1.219123098793804e+01 -1.219123098793755e+01 4.84945e-13 8.10729e-12 2 -4.348402056805963e+00 -4.348402056800710e+00 5.25269e-12 6.70219e-12 3 -1.091648286289241e+01 -1.091648286289010e+01 2.30571e-12 3.49836e-11 ----------------------------------------------------------------------------------------------------- 6 Pa 1 3.420240074516939e+00 3.420240074517851e+00 9.11715e-13 1.72773e-11 2 8.417255350880454e+00 8.417255350879575e+00 8.79297e-13 3.07878e-11 3 -3.952537573042704e+00 -3.952537573040681e+00 2.02283e-12 6.56808e-12 ----------------------------------------------------------------------------------------------------- 7 Pa 1 1.060297890763366e+01 1.060297890763025e+01 3.40705e-12 3.38751e-12 2 -4.364353723892045e+00 -4.364353723889931e+00 2.11386e-12 2.40084e-11 3 1.438124564124721e+01 1.438124564125010e+01 2.88480e-12 9.66338e-12 ----------------------------------------------------------------------------------------------------- 8 Pa 1 7.861582800525150e+00 7.861582800524013e+00 1.13776e-12 4.32969e-11 2 1.062944173811180e-01 1.062944173726358e-01 8.48219e-12 2.07111e-11 3 -7.668194583851506e+00 -7.668194583850291e+00 1.21503e-12 1.48441e-11 ----------------------------------------------------------------------------------------------------- 9 Pa 1 -6.040389984269319e+00 -6.040389984267724e+00 1.59517e-12 3.59319e-10 * 2 3.454028403696000e-01 3.454028403679087e-01 1.69131e-12 1.80513e-11 3 1.390816968716535e+00 1.390816968714923e+00 1.61138e-12 1.05134e-11 ----------------------------------------------------------------------------------------------------- 10 Pa 1 5.056229490709150e+00 5.056229490708466e+00 6.83897e-13 4.44604e-11 2 2.017614479032456e+00 2.017614479031337e+00 1.11910e-12 2.30616e-12 3 -2.186452033834722e-01 -2.186452033820452e-01 1.42703e-12 1.87736e-11 ----------------------------------------------------------------------------------------------------- 11 Pa 1 -1.231358771424201e+01 -1.231358771424245e+01 4.44089e-13 6.86917e-12 2 2.286602459158879e+01 2.286602459159027e+01 1.48148e-12 1.45661e-11 3 -2.777737908329862e+01 -2.777737908329749e+01 1.12621e-12 2.75691e-11 ----------------------------------------------------------------------------------------------------- 12 Pa 1 -1.907792518497020e+01 -1.907792518496651e+01 3.68772e-12 9.92273e-12 2 3.021366684738881e+00 3.021366684743915e+00 5.03375e-12 2.90252e-11 3 -1.937955020873914e+01 -1.937955020873778e+01 1.36069e-12 8.53362e-12 ----------------------------------------------------------------------------------------------------- 13 Pa 1 2.807837686758591e+00 2.807837686759042e+00 4.51195e-13 1.47726e-11 2 1.467296693849555e+00 1.467296693848977e+00 5.77982e-13 2.07967e-11 3 -2.971495554191280e+00 -2.971495554195835e+00 4.55458e-12 2.46652e-11 ----------------------------------------------------------------------------------------------------- 14 Pa 1 2.322227775469171e+00 2.322227775468751e+00 4.20108e-13 4.04388e-12 2 8.996612817641213e-02 8.996612817635501e-02 5.71210e-14 9.82225e-12 3 -2.708344112385983e+00 -2.708344112383751e+00 2.23155e-12 1.75517e-11 ----------------------------------------------------------------------------------------------------- 15 Pa 1 1.997774636254256e+00 1.997774636254965e+00 7.08322e-13 5.23737e-12 2 4.945251219165685e+00 4.945251219164621e+00 1.06404e-12 3.28528e-11 3 -5.873435394995718e+00 -5.873435394999264e+00 3.54650e-12 2.83240e-12 ----------------------------------------------------------------------------------------------------- 16 Pa 1 -2.217252575828369e+00 -2.217252575828691e+00 3.21965e-13 2.24989e-11 2 3.669016947480009e+00 3.669016947483519e+00 3.50964e-12 1.11116e-11 3 3.007504660865320e+00 3.007504660867597e+00 2.27729e-12 9.15001e-12 ----------------------------------------------------------------------------------------------------- 17 Pa 1 8.065464681626832e-01 8.065464681533933e-01 9.28990e-12 2.75538e-11 2 -1.155199137669129e+01 -1.155199137669138e+01 9.59233e-14 1.02052e-11 3 1.318755775493776e+01 1.318755775494006e+01 2.30038e-12 1.81419e-11 ----------------------------------------------------------------------------------------------------- 18 Pa 1 -8.591491636465969e+00 -8.591491636466541e+00 5.71987e-13 6.22844e-11 2 -2.408528397014436e+01 -2.408528397014457e+01 2.02505e-13 1.71525e-11 3 2.859029576941498e+01 2.859029576940997e+01 5.00933e-12 1.35181e-11 ----------------------------------------------------------------------------------------------------- 19 Pa 1 -9.388193663724806e+00 -9.388193663722838e+00 1.96820e-12 4.53682e-12 2 -6.194751017236329e+00 -6.194751017240280e+00 3.95062e-12 1.11138e-11 3 1.746982102404604e+00 1.746982102403929e+00 6.75238e-13 6.87783e-12 ----------------------------------------------------------------------------------------------------- 20 Pa 1 2.791082292425065e-01 2.791082292405784e-01 1.92807e-12 6.52134e-12 2 -2.097924868036247e+00 -2.097924868037720e+00 1.47304e-12 1.76858e-10 * 3 -2.966095102581687e-02 -2.966095102131622e-02 4.50065e-12 5.79894e-12 ----------------------------------------------------------------------------------------------------- 21 Pa 1 3.840125393459671e+00 3.840125393462559e+00 2.88791e-12 1.67231e-11 2 -6.038343050883275e+00 -6.038343050880791e+00 2.48335e-12 4.48708e-12 3 -6.218815517141240e+00 -6.218815517139517e+00 1.72307e-12 2.48956e-11 ----------------------------------------------------------------------------------------------------- 22 Pa 1 3.071428274746991e+00 3.071428274749251e+00 2.25997e-12 1.43401e-11 2 -6.177480926838971e+00 -6.177480926838807e+00 1.64313e-13 4.84590e-12 3 8.191652425669849e+00 8.191652425671849e+00 2.00018e-12 1.46159e-11 ----------------------------------------------------------------------------------------------------- 23 Pa 1 -2.615241145695746e-01 -2.615241145657866e-01 3.78797e-12 1.55052e-11 2 4.671601446401217e-01 4.671601446421146e-01 1.99291e-12 9.50867e-12 3 -9.353454761687113e-01 -9.353454761651339e-01 3.57747e-12 7.41229e-12 ----------------------------------------------------------------------------------------------------- 24 Pa 1 1.066097361139499e+01 1.066097361139617e+01 1.17950e-12 2.59099e-11 2 8.048611024375663e+00 8.048611024370507e+00 5.15676e-12 1.43991e-11 3 2.766111749307381e+00 2.766111749308290e+00 9.08607e-13 3.96927e-12 ----------------------------------------------------------------------------------------------------- 25 Pa 1 -1.149939239366325e+00 -1.149939239352068e+00 1.42575e-11 6.38483e-11 2 1.979085552474852e-01 1.979085552521251e-01 4.63984e-12 4.10731e-11 3 2.443977455675932e+00 2.443977455680378e+00 4.44622e-12 2.87819e-11 ----------------------------------------------------------------------------------------------------- 26 Pa 1 2.207640475853210e+01 2.207640475853178e+01 3.19744e-13 4.22951e-11 2 2.308084346681009e+00 2.308084346684518e+00 3.50875e-12 1.57163e-12 3 1.682397054415681e+01 1.682397054415850e+01 1.68754e-12 4.90594e-11 ----------------------------------------------------------------------------------------------------- 27 Pa 1 -4.506823761750130e+00 -4.506823761746679e+00 3.45146e-12 2.05009e-11 2 5.073596492968912e+00 5.073596492968665e+00 2.46914e-13 4.36842e-11 3 1.491299153896789e+00 1.491299153898652e+00 1.86340e-12 2.62810e-11 ----------------------------------------------------------------------------------------------------- 28 Pa 1 -2.479016928713631e+00 -2.479016928716472e+00 2.84039e-12 1.83737e-11 2 -2.688237674007476e-01 -2.688237674015019e-01 7.54230e-13 9.00530e-12 3 2.886167032748108e+00 2.886167032747894e+00 2.14051e-13 2.64460e-11 ----------------------------------------------------------------------------------------------------- 29 Pa 1 8.012989377702342e+00 8.012989377701253e+00 1.08891e-12 1.19513e-11 2 2.586282919703165e+00 2.586282919703339e+00 1.73195e-13 2.94964e-12 3 8.315595945175623e+00 8.315595945172433e+00 3.19034e-12 5.79270e-12 ----------------------------------------------------------------------------------------------------- 30 Pa 1 7.711343800342102e+00 7.711343800347517e+00 5.41434e-12 8.39950e-12 2 6.512206971961028e-01 6.512206971932197e-01 2.88303e-12 3.55509e-11 3 -1.012550195985646e+01 -1.012550195985830e+01 1.83142e-12 5.47551e-10 * ----------------------------------------------------------------------------------------------------- 31 Pa 1 2.221145388322650e+00 2.221145388322940e+00 2.90878e-13 2.80118e-11 2 -6.115359133939508e+00 -6.115359133941563e+00 2.05524e-12 4.01776e-11 3 3.548965792060005e-01 3.548965792038719e-01 2.12858e-12 4.06656e-11 ----------------------------------------------------------------------------------------------------- 32 Pa 1 -1.216650888559691e+01 -1.216650888559880e+01 1.89537e-12 2.49045e-12 2 4.198127830506670e+00 4.198127830507226e+00 5.56000e-13 1.82148e-11 3 7.522349964120215e+00 7.522349964116803e+00 3.41238e-12 1.54925e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 1.51736e-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 = 4.01575756073 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 -1.400984295218715e+01 -1.400984295218689e+01 2.59348e-13 2.06359e-11 2 -7.662891987675281e+00 -7.662891987675128e+00 1.52767e-13 1.04703e-09 * 3 -1.683730666263310e+01 -1.683730666263300e+01 9.94760e-14 6.38067e-12 ----------------------------------------------------------------------------------------------------- 2 Pb 1 1.701322148767417e+01 1.701322148767128e+01 2.89191e-12 7.20135e-12 2 -9.196869429304368e+00 -9.196869429309388e+00 5.01998e-12 9.41291e-12 3 -2.499554775920211e+00 -2.499554775919542e+00 6.68798e-13 2.07392e-10 * ----------------------------------------------------------------------------------------------------- 3 Pb 1 9.524110973806453e+00 9.524110973808039e+00 1.58629e-12 2.02327e-12 2 -7.790585780470256e-01 -7.790585780467960e-01 2.29594e-13 1.55398e-11 3 1.708316581131617e+01 1.708316581131605e+01 1.20792e-13 1.21290e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 -4.082422201680258e+00 -4.082422201679828e+00 4.30767e-13 1.40670e-11 2 -4.755153531206101e+00 -4.755153531207320e+00 1.21858e-12 1.93250e-11 3 2.188389700332457e+01 2.188389700332475e+01 1.81188e-13 8.44125e-12 ----------------------------------------------------------------------------------------------------- 5 Pb 1 4.629865414910896e+00 4.629865414910088e+00 8.07354e-13 1.32330e-11 2 1.792495296427774e+00 1.792495296425273e+00 2.50133e-12 2.62799e-11 3 -3.863908800811163e+00 -3.863908800811969e+00 8.05578e-13 3.80718e-12 ----------------------------------------------------------------------------------------------------- 6 Pb 1 3.325695199586582e+00 3.325695199586656e+00 7.46070e-14 4.70539e-11 2 -7.473242405213216e+00 -7.473242405211646e+00 1.56941e-12 4.96136e-12 3 -5.745742511987980e+00 -5.745742511983172e+00 4.80771e-12 1.20046e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 5.031925339552243e+00 5.031925339551293e+00 9.49463e-13 1.32605e-12 2 1.494710598682333e+00 1.494710598679573e+00 2.75979e-12 1.41318e-11 3 -6.086501348653696e+00 -6.086501348655777e+00 2.08100e-12 1.45048e-11 ----------------------------------------------------------------------------------------------------- 8 Pb 1 -2.066583428448140e+01 -2.066583428447451e+01 6.89226e-12 1.79661e-11 2 -1.306115227321056e+01 -1.306115227320984e+01 7.19425e-13 2.55618e-11 3 -3.794793568633721e+00 -3.794793568634745e+00 1.02407e-12 9.94849e-12 ----------------------------------------------------------------------------------------------------- 9 Pb 1 -1.244195361768361e+01 -1.244195361768192e+01 1.68754e-12 1.30687e-11 2 2.148246648841391e+01 2.148246648841661e+01 2.69296e-12 2.79954e-12 3 -1.195919212436286e+01 -1.195919212436250e+01 3.53495e-13 8.72546e-12 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -5.118400867386593e+00 -5.118400867383955e+00 2.63789e-12 2.21529e-11 2 3.702919260813051e+00 3.702919260816461e+00 3.41016e-12 1.32152e-11 3 1.406251597670612e+00 1.406251597670028e+00 5.84421e-13 1.26399e-11 ----------------------------------------------------------------------------------------------------- 11 Pb 1 3.033723898594094e+01 3.033723898594410e+01 3.16192e-12 3.22480e-11 2 -2.719874170208250e+01 -2.719874170207064e+01 1.18625e-11 1.89253e-11 3 -4.822406481966937e+00 -4.822406481963310e+00 3.62643e-12 6.75637e-12 ----------------------------------------------------------------------------------------------------- 12 Pb 1 -2.413689167306248e+01 -2.413689167305851e+01 3.96838e-12 6.91003e-12 2 2.858398990355261e+01 2.858398990354917e+01 3.43547e-12 1.81402e-11 3 -7.034560220242524e+00 -7.034560220244845e+00 2.32081e-12 2.34301e-12 ----------------------------------------------------------------------------------------------------- 13 Pb 1 -6.505649531614975e-01 -6.505649531584879e-01 3.00959e-12 7.96863e-12 2 -5.505292554999810e+00 -5.505292555001608e+00 1.79856e-12 1.85855e-10 * 3 1.307316799895668e+00 1.307316799895482e+00 1.86740e-13 3.39568e-11 ----------------------------------------------------------------------------------------------------- 14 Pb 1 2.136224502621616e+00 2.136224502617302e+00 4.31433e-12 6.32205e-12 2 2.500757589114153e+00 2.500757589115635e+00 1.48193e-12 8.53051e-12 3 1.354708323460203e+00 1.354708323462332e+00 2.12874e-12 1.97085e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 1.822730149438381e+01 1.822730149437449e+01 9.31877e-12 3.32925e-11 2 1.979898183162039e+01 1.979898183161686e+01 3.53140e-12 9.70246e-12 3 -3.860665560795414e+00 -3.860665560794341e+00 1.07292e-12 3.18279e-12 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -1.947808310234408e+01 -1.947808310234461e+01 5.29354e-13 1.88116e-11 2 3.738708585581909e+00 3.738708585581471e+00 4.37428e-13 2.29030e-11 3 -2.792959530027639e+01 -2.792959530027264e+01 3.74811e-12 3.84937e-11 ----------------------------------------------------------------------------------------------------- 17 Pb 1 -1.076514571376190e+01 -1.076514571375778e+01 4.12115e-12 5.72342e-12 2 -1.166207792686805e+01 -1.166207792686894e+01 8.88178e-13 2.91003e-11 3 -1.015015063112380e+00 -1.015015063110261e+00 2.11919e-12 5.48495e-12 ----------------------------------------------------------------------------------------------------- 18 Pb 1 1.189803548671984e+01 1.189803548671619e+01 3.65219e-12 2.27018e-12 2 1.635629432887176e+01 1.635629432886319e+01 8.56915e-12 1.94049e-11 3 -7.700906672042791e+00 -7.700906672042588e+00 2.02505e-13 8.38263e-12 ----------------------------------------------------------------------------------------------------- 19 Pb 1 -8.755217517499103e+00 -8.755217517496510e+00 2.59348e-12 8.88356e-12 2 -1.437653712944999e+01 -1.437653712944850e+01 1.49747e-12 2.15756e-11 3 5.925703792563237e+00 5.925703792562056e+00 1.18039e-12 1.77449e-11 ----------------------------------------------------------------------------------------------------- 20 Pb 1 -2.555600809888852e-01 -2.555600809876759e-01 1.20931e-12 3.32598e-11 2 -1.046160919995331e+00 -1.046160919993274e+00 2.05747e-12 6.07558e-12 3 9.149436899654212e-01 9.149436899611417e-01 4.27947e-12 2.50080e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 -1.349283592046514e+01 -1.349283592046299e+01 2.14762e-12 1.44222e-11 2 5.052104621972117e-02 5.052104622394897e-02 4.22780e-12 1.81953e-11 3 -1.574846258944480e+00 -1.574846258949074e+00 4.59432e-12 1.11908e-11 ----------------------------------------------------------------------------------------------------- 22 Pb 1 8.171683999862930e+00 8.171683999862410e+00 5.20473e-13 1.11697e-11 2 -3.332283585938092e+01 -3.332283585937952e+01 1.39977e-12 1.60583e-12 3 -1.684444437354926e+01 -1.684444437354630e+01 2.96296e-12 2.55014e-11 ----------------------------------------------------------------------------------------------------- 23 Pb 1 5.627412155979444e+00 5.627412155981003e+00 1.55875e-12 1.20552e-11 2 2.099089464198310e-01 2.099089464196927e-01 1.38278e-13 1.02424e-11 3 6.016964028910540e+00 6.016964028909649e+00 8.91731e-13 4.91429e-12 ----------------------------------------------------------------------------------------------------- 24 Pb 1 5.878760040195209e+00 5.878760040195708e+00 4.99156e-13 1.66622e-11 2 9.637944818648339e+00 9.637944818644046e+00 4.29345e-12 2.25402e-11 3 4.667681576262384e+00 4.667681576266087e+00 3.70282e-12 2.67075e-12 ----------------------------------------------------------------------------------------------------- 25 Pb 1 -1.552993449503738e+01 -1.552993449503918e+01 1.80300e-12 6.29363e-12 2 -5.859248221326755e+00 -5.859248221317703e+00 9.05231e-12 4.82405e-11 3 -5.554533116595514e+00 -5.554533116597639e+00 2.12541e-12 1.24087e-11 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -2.773714363957547e+00 -2.773714363960673e+00 3.12594e-12 9.25704e-12 2 1.510249106514796e+01 1.510249106514393e+01 4.03055e-12 6.41975e-12 3 -5.126867751862712e+00 -5.126867751860742e+00 1.97087e-12 1.93365e-11 ----------------------------------------------------------------------------------------------------- 27 Pb 1 1.326807776817655e+01 1.326807776818001e+01 3.46567e-12 5.23031e-11 2 -1.262973537470136e+01 -1.262973537470108e+01 2.73559e-13 7.19602e-12 3 2.139026540258867e+01 2.139026540258965e+01 9.80549e-13 1.47544e-11 ----------------------------------------------------------------------------------------------------- 28 Pb 1 -3.039340896963909e+00 -3.039340896964742e+00 8.33555e-13 1.99263e-11 2 3.823004873680033e+00 3.823004873680959e+00 9.25482e-13 1.90359e-11 3 7.886619544023293e-01 7.886619544035135e-01 1.18416e-12 1.02905e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -2.835940761771126e+01 -2.835940761771021e+01 1.05160e-12 5.25091e-12 2 -2.977068370418719e+01 -2.977068370418539e+01 1.80123e-12 4.08917e-12 3 -1.703900557045999e+01 -1.703900557045970e+01 2.91323e-13 7.12674e-12 ----------------------------------------------------------------------------------------------------- 30 Pb 1 4.164875880804948e+01 4.164875880805338e+01 3.90088e-12 5.06546e-11 2 1.563292984321218e+01 1.563292984321245e+01 2.64677e-13 2.50489e-10 * 3 7.929866008980730e+00 7.929866008978449e+00 2.28084e-12 3.59979e-11 ----------------------------------------------------------------------------------------------------- 31 Pb 1 1.353179597128976e+01 1.353179597128066e+01 9.09850e-12 1.27862e-11 2 2.051656026785766e+01 2.051656026785823e+01 5.64881e-13 1.33049e-11 3 2.848909226798998e+01 2.848909226799083e+01 8.52651e-13 6.84253e-12 ----------------------------------------------------------------------------------------------------- 32 Pb 1 -6.694957370377691e+00 -6.694957370384450e+00 6.75904e-12 3.72591e-12 2 1.987499685338483e+01 1.987499685338812e+01 3.28271e-12 1.62323e-11 3 3.013132790552059e+01 3.013132790552303e+01 2.43716e-12 1.30882e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 8.36839e-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 = 3.82322978973 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 2.614154745094627e+00 2.614154745095182e+00 5.54667e-13 8.82849e-12 2 2.406003978652472e+00 2.406003978654693e+00 2.22045e-12 8.60734e-12 3 2.738687141559756e+00 2.738687141560441e+00 6.84786e-13 6.15641e-12 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -3.798832331931681e+01 -3.798832331932298e+01 6.16751e-12 1.08216e-11 2 1.688686932874505e+01 1.688686932874439e+01 6.60805e-13 7.90834e-12 3 -2.299244522654429e+01 -2.299244522654616e+01 1.86162e-12 4.06786e-12 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -1.681383233939115e+01 -1.681383233938964e+01 1.50635e-12 9.97602e-12 2 -1.342074513909332e+01 -1.342074513909247e+01 8.49099e-13 4.65405e-12 3 3.844782316772585e+00 3.844782316774123e+00 1.53833e-12 5.50671e-12 ----------------------------------------------------------------------------------------------------- 4 Pd 1 -3.604731768803165e+01 -3.604731768803278e+01 1.12976e-12 2.10250e-11 2 -3.458398757283831e+01 -3.458398757283778e+01 5.32907e-13 7.62412e-12 3 -3.334962918910732e+01 -3.334962918910654e+01 7.81597e-13 4.22062e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 1.450435667703272e+01 1.450435667703240e+01 3.21521e-13 3.26761e-11 2 -1.833000993443799e+01 -1.833000993443847e+01 4.83169e-13 4.43379e-12 3 -2.039730442031805e+01 -2.039730442032080e+01 2.74980e-12 3.06564e-11 ----------------------------------------------------------------------------------------------------- 6 Pd 1 5.099079008409082e+00 5.099079008409235e+00 1.52767e-13 2.35962e-11 2 3.402201606420746e+01 3.402201606420779e+01 3.26850e-13 1.48574e-11 3 -3.332823655833804e+01 -3.332823655833720e+01 8.45546e-13 3.49871e-11 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -8.993397837304518e-01 -8.993397837278416e-01 2.61013e-12 1.35650e-11 2 -2.927641935071593e+01 -2.927641935072000e+01 4.06786e-12 1.04059e-11 3 4.399910560297751e+01 4.399910560298814e+01 1.06368e-11 5.16636e-11 ----------------------------------------------------------------------------------------------------- 8 Pd 1 2.558771516461361e+01 2.558771516461259e+01 1.01252e-12 1.13332e-12 2 5.271547198040429e+00 5.271547198039733e+00 6.96332e-13 1.74483e-11 3 2.357372224379926e+01 2.357372224379545e+01 3.80851e-12 1.38343e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 1.160408656018527e-02 1.160408656011227e-02 7.30024e-14 1.64368e-11 2 -1.262582924574306e+01 -1.262582924574549e+01 2.43006e-12 1.45466e-11 3 -1.324624104938792e+01 -1.324624104939081e+01 2.88836e-12 5.36655e-11 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -2.371070928873943e+01 -2.371070928873835e+01 1.08002e-12 2.22400e-11 2 7.292617962166137e+00 7.292617962179028e+00 1.28910e-11 2.28614e-10 * 3 -2.502058653180795e+01 -2.502058653180851e+01 5.61329e-13 3.31362e-11 ----------------------------------------------------------------------------------------------------- 11 Pd 1 2.623247970713654e+01 2.623247970714023e+01 3.68416e-12 6.12133e-12 2 2.019384993485410e+01 2.019384993484876e+01 5.34328e-12 1.92948e-11 3 -4.149996815578383e+00 -4.149996815580447e+00 2.06413e-12 1.51365e-10 * ----------------------------------------------------------------------------------------------------- 12 Pd 1 -4.373442155597772e+00 -4.373442155609568e+00 1.17959e-11 2.06337e-10 * 2 1.370196100389448e+01 1.370196100389501e+01 5.32907e-13 1.01927e-11 3 1.645909242168485e+01 1.645909242168279e+01 2.06057e-12 4.12825e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -2.834400677971671e+01 -2.834400677971571e+01 1.00187e-12 7.15161e-12 2 -3.673307929519733e+01 -3.673307929519585e+01 1.47793e-12 3.21307e-11 3 -1.542404113157337e+01 -1.542404113156000e+01 1.33635e-11 2.35225e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 2.842237761151146e+01 2.842237761151117e+01 2.91323e-13 2.57749e-11 2 5.419670472986258e+01 5.419670472986134e+01 1.24345e-12 1.35735e-10 * 3 -2.899408293640671e+01 -2.899408293640604e+01 6.67910e-13 1.30527e-11 ----------------------------------------------------------------------------------------------------- 15 Pd 1 1.838232859449448e+01 1.838232859449772e+01 3.24007e-12 3.85398e-11 2 -3.456374168760749e+01 -3.456374168760273e+01 4.76064e-12 8.93721e-11 3 2.803249796529402e+01 2.803249796529619e+01 2.17781e-12 2.39346e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 9.217192251637533e+00 9.217192251641467e+00 3.93463e-12 2.17852e-11 2 1.597371106424198e+01 1.597371106423980e+01 2.17426e-12 1.25020e-11 3 2.402567389927279e+01 2.402567389927643e+01 3.63798e-12 8.88534e-12 ----------------------------------------------------------------------------------------------------- 17 Pd 1 -2.379039598589668e+00 -2.379039598590905e+00 1.23634e-12 1.57430e-11 2 -1.755056591059463e+00 -1.755056591064501e+00 5.03775e-12 5.11498e-11 3 -1.330221007734820e+00 -1.330221007732422e+00 2.39742e-12 2.75080e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 3.310180319623588e+01 3.310180319623846e+01 2.57927e-12 3.07523e-11 2 -4.639190783569588e+00 -4.639190783567680e+00 1.90781e-12 2.51292e-11 3 1.987007195056879e+01 1.987007195056749e+01 1.30029e-12 3.73532e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.834806064165813e+00 1.834806064160603e+00 5.20961e-12 1.61686e-10 * 2 -3.698715908536386e-01 -3.698715908465820e-01 7.05663e-12 5.18195e-11 3 6.145816707741178e-01 6.145816707746997e-01 5.81868e-13 5.01954e-12 ----------------------------------------------------------------------------------------------------- 20 Pd 1 -8.767429634764316e+00 -8.767429634762118e+00 2.19735e-12 1.11822e-11 2 -6.327600781127686e+01 -6.327600781126731e+01 9.54969e-12 2.02505e-11 3 7.030796605819749e+01 7.030796605820746e+01 9.96181e-12 9.45022e-12 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -1.844826354376821e+01 -1.844826354375298e+01 1.52305e-11 2.64464e-11 2 -1.114642768007301e+00 -1.114642768010652e+00 3.35110e-12 4.40978e-11 3 -1.443836057075560e+01 -1.443836057075290e+01 2.70539e-12 7.84457e-11 ----------------------------------------------------------------------------------------------------- 22 Pd 1 -1.474137673116745e+00 -1.474137673116171e+00 5.73985e-13 4.34093e-11 2 -4.383912319784506e+00 -4.383912319780315e+00 4.19131e-12 3.01359e-11 3 6.989100412165480e+00 6.989100412158597e+00 6.88338e-12 4.51834e-11 ----------------------------------------------------------------------------------------------------- 23 Pd 1 3.691027582039553e+01 3.691027582040686e+01 1.13332e-11 1.66835e-11 2 -8.333464564329113e+00 -8.333464564325030e+00 4.08207e-12 8.77929e-11 3 1.539328915475324e+01 1.539328915475608e+01 2.84750e-12 1.78169e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -2.129339554184968e+01 -2.129339554186677e+01 1.70814e-11 4.23839e-12 2 8.629021416579334e+00 8.629021416581853e+00 2.51887e-12 3.87139e-11 3 4.470765624820307e-01 4.470765624821503e-01 1.19627e-13 3.20750e-11 ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.272941666448838e+01 -2.272941666449082e+01 2.43716e-12 2.18954e-11 2 8.180842928940946e+01 8.180842928941640e+01 6.93490e-12 2.92744e-11 3 -6.801264661768322e+01 -6.801264661768816e+01 4.94538e-12 8.43414e-11 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -2.324433112969049e+01 -2.324433112970016e+01 9.67759e-12 2.72067e-11 2 1.331921933903749e+01 1.331921933904122e+01 3.72502e-12 3.29514e-11 3 -5.149336075696935e+01 -5.149336075695469e+01 1.46514e-11 2.27367e-10 * ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.330652366263277e+01 1.330652366263628e+01 3.50475e-12 6.05151e-11 2 -4.495167275448275e+01 -4.495167275448726e+01 4.50484e-12 4.83311e-11 3 3.159880875223610e+01 3.159880875223588e+01 2.27374e-13 3.56977e-11 ----------------------------------------------------------------------------------------------------- 28 Pd 1 -2.359992541280197e+01 -2.359992541279334e+01 8.62599e-12 1.80016e-11 2 2.032527593016771e+01 2.032527593017506e+01 7.35056e-12 1.54650e-11 3 1.322376485961367e+01 1.322376485961403e+01 3.62377e-13 3.52856e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.260448478787374e+01 -1.260448478787502e+01 1.27187e-12 2.66777e-10 * 2 -2.649388954723621e+01 -2.649388954723906e+01 2.84217e-12 4.87184e-11 3 -1.919903259791111e+01 -1.919903259792145e+01 1.03455e-11 2.14868e-11 ----------------------------------------------------------------------------------------------------- 30 Pd 1 1.064823241622025e+01 1.064823241621981e+01 4.44089e-13 5.42641e-11 2 2.207954651998443e+01 2.207954651998377e+01 6.64357e-13 1.55751e-11 3 -1.381946171072969e+01 -1.381946171073357e+01 3.88312e-12 2.44817e-11 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.484671911024640e+01 1.484671911025184e+01 5.43920e-12 1.25517e-11 2 -8.153723768740614e+00 -8.153723768715345e+00 2.52687e-11 3.02993e-11 3 2.611056786934984e+01 2.611056786934718e+01 2.66454e-12 4.57554e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 4.199774722508030e+01 4.199774722507915e+01 1.14397e-12 6.11280e-11 2 2.689847096513036e+01 2.689847096512919e+01 1.16884e-12 1.42421e-10 * 3 3.796685823934430e+01 3.796685823935017e+01 5.87619e-12 1.14824e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 1.90786e-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 = Pm | a0 = 5.47354698181 | (Configuration in file "config-Pm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pm 1 -2.091747909647622e-01 -2.091747909616601e-01 3.10213e-12 3.01321e-11 2 -3.815755066417829e+01 -3.815755066417709e+01 1.19371e-12 6.89937e-12 3 -3.689837341553399e+01 -3.689837341553574e+01 1.75504e-12 2.35048e-11 ----------------------------------------------------------------------------------------------------- 2 Pm 1 1.271780526790034e+01 1.271780526789912e+01 1.21680e-12 3.12710e-11 2 -1.747209773571075e+01 -1.747209773571853e+01 7.78044e-12 6.50857e-12 3 -1.094452595262618e+01 -1.094452595262470e+01 1.47793e-12 3.76907e-11 ----------------------------------------------------------------------------------------------------- 3 Pm 1 2.715897526946047e+01 2.715897526945497e+01 5.50315e-12 3.90230e-11 2 -1.601176106270996e+01 -1.601176106271183e+01 1.86873e-12 2.18421e-11 3 -2.447735997693795e+01 -2.447735997693545e+01 2.50111e-12 4.84199e-11 ----------------------------------------------------------------------------------------------------- 4 Pm 1 -1.442564972025403e+01 -1.442564972025587e+01 1.83675e-12 2.51497e-11 2 5.521642770406250e+01 5.521642770405695e+01 5.54934e-12 5.83853e-11 3 3.827974269827435e+01 3.827974269827548e+01 1.12976e-12 2.70219e-11 ----------------------------------------------------------------------------------------------------- 5 Pm 1 -2.888998261762572e+00 -2.888998261761085e+00 1.48725e-12 4.93188e-11 2 -3.503601450305306e+00 -3.503601450300728e+00 4.57812e-12 2.12261e-11 3 -2.809156554725276e+00 -2.809156554724776e+00 5.00044e-13 3.29838e-11 ----------------------------------------------------------------------------------------------------- 6 Pm 1 4.452011144053929e+00 4.452011144056533e+00 2.60414e-12 4.71356e-12 2 1.924360732211845e-02 1.924360732441855e-02 2.30010e-12 3.78301e-11 3 -1.692107570968871e+00 -1.692107570981463e+00 1.25919e-11 4.07541e-11 ----------------------------------------------------------------------------------------------------- 7 Pm 1 2.398461195428634e+01 2.398461195427926e+01 7.08056e-12 3.95417e-12 2 -1.686529516131369e+01 -1.686529516130753e+01 6.16041e-12 2.94875e-11 3 -2.742727203311270e+01 -2.742727203312157e+01 8.87113e-12 4.88818e-11 ----------------------------------------------------------------------------------------------------- 8 Pm 1 -1.401352541678461e+01 -1.401352541678425e+01 3.60600e-13 1.20473e-11 2 -2.403730253494943e+01 -2.403730253494429e+01 5.14433e-12 7.49374e-11 3 4.095134444248967e+01 4.095134444247819e+01 1.14824e-11 1.36566e-11 ----------------------------------------------------------------------------------------------------- 9 Pm 1 -2.249045356757511e+01 -2.249045356758037e+01 5.25802e-12 5.13438e-11 2 4.848920869790237e+00 4.848920869795203e+00 4.96581e-12 2.05471e-11 3 -1.034069966468695e+01 -1.034069966468904e+01 2.08900e-12 1.58717e-10 ----------------------------------------------------------------------------------------------------- 10 Pm 1 -1.924328879002216e+01 -1.924328879001801e+01 4.15668e-12 3.20703e-11 2 1.048682179489089e+01 1.048682179487895e+01 1.19389e-11 1.41840e-10 3 -2.809878563157598e+01 -2.809878563156149e+01 1.44880e-11 3.44293e-11 ----------------------------------------------------------------------------------------------------- 11 Pm 1 3.015909461733453e+01 3.015909461732738e+01 7.15161e-12 4.53397e-11 2 -6.002823171725533e+00 -6.002823171724216e+00 1.31628e-12 3.68621e-11 3 1.385206981591313e+01 1.385206981590662e+01 6.50324e-12 1.97327e-10 ----------------------------------------------------------------------------------------------------- 12 Pm 1 -1.270411650578466e+00 -1.270411650575366e+00 3.10041e-12 6.06453e-11 2 1.001156402517841e+01 1.001156402518270e+01 4.28813e-12 4.33200e-11 3 -7.498858293935399e+00 -7.498858293933022e+00 2.37677e-12 1.21613e-10 ----------------------------------------------------------------------------------------------------- 13 Pm 1 -2.002841274646637e+01 -2.002841274646415e+01 2.21334e-12 7.69980e-11 2 3.135860328232606e+01 3.135860328231185e+01 1.42109e-11 9.22995e-11 3 -5.728264010827282e+01 -5.728264010827514e+01 2.32347e-12 1.12223e-10 ----------------------------------------------------------------------------------------------------- 14 Pm 1 -1.796676975411685e+00 -1.796676975421795e+00 1.01099e-11 9.35347e-11 2 3.304204123578818e+00 3.304204123576940e+00 1.87850e-12 3.83547e-11 3 -4.005007630368218e+00 -4.005007630368175e+00 4.26326e-14 1.44400e-11 ----------------------------------------------------------------------------------------------------- 15 Pm 1 2.602399517821980e+01 2.602399517823024e+01 1.04343e-11 1.12035e-10 2 -1.153998325916743e+01 -1.153998325915990e+01 7.52820e-12 1.19497e-10 3 2.189116830923364e+01 2.189116830923814e+01 4.49418e-12 1.43956e-11 ----------------------------------------------------------------------------------------------------- 16 Pm 1 1.737321909789453e+01 1.737321909791931e+01 2.47837e-11 2.31068e-11 2 3.191147438033808e+00 3.191147438052273e+00 1.84648e-11 3.13025e-11 3 2.677168197519218e+01 2.677168197519901e+01 6.83187e-12 6.63256e-11 ----------------------------------------------------------------------------------------------------- 17 Pm 1 -3.244831038748075e+01 -3.244831038747500e+01 5.75540e-12 1.01814e-10 2 -1.884239504944899e+01 -1.884239504944576e+01 3.23652e-12 2.66667e-11 3 1.372230199908085e+01 1.372230199907924e+01 1.61293e-12 4.65903e-11 ----------------------------------------------------------------------------------------------------- 18 Pm 1 1.977393585288025e+01 1.977393585288736e+01 7.10543e-12 1.47864e-11 2 3.598484682021250e+00 3.598484682014913e+00 6.33715e-12 7.51390e-11 3 -1.642501976462256e+01 -1.642501976461048e+01 1.20863e-11 1.26310e-10 ----------------------------------------------------------------------------------------------------- 19 Pm 1 1.210807998195095e+01 1.210807998194227e+01 8.67395e-12 7.17471e-12 2 -6.164325705035680e+00 -6.164325705012104e+00 2.35767e-11 9.71792e-11 3 4.218547352114695e+00 4.218547352116057e+00 1.36247e-12 1.74625e-11 ----------------------------------------------------------------------------------------------------- 20 Pm 1 -2.905845250999532e+01 -2.905845250999036e+01 4.95604e-12 2.19806e-11 2 -7.729480812914329e+00 -7.729480812909875e+00 4.45421e-12 1.00968e-10 3 1.054327063340388e+01 1.054327063340338e+01 5.04485e-13 2.65548e-11 ----------------------------------------------------------------------------------------------------- 21 Pm 1 -2.078432995426496e+01 -2.078432995425791e+01 7.05214e-12 2.92140e-11 2 1.310747722799502e+00 1.310747722799310e+00 1.92291e-13 1.10367e-11 3 2.311537599606704e+01 2.311537599604996e+01 1.70779e-11 2.14442e-11 ----------------------------------------------------------------------------------------------------- 22 Pm 1 -2.049973332267347e-01 -2.049973332441835e-01 1.74488e-11 9.47981e-11 2 1.481277408059851e+01 1.481277408061895e+01 2.04388e-11 2.40702e-10 * 3 9.070370601067049e+00 9.070370601067616e+00 5.66658e-13 9.71383e-11 ----------------------------------------------------------------------------------------------------- 23 Pm 1 -3.215023640474391e+00 -3.215023640481466e+00 7.07523e-12 4.42295e-11 2 2.719958572814301e+00 2.719958572825039e+00 1.07372e-11 1.40226e-11 3 -2.194393058657240e+00 -2.194393058662207e+00 4.96714e-12 4.31917e-11 ----------------------------------------------------------------------------------------------------- 24 Pm 1 -1.271472485778832e+01 -1.271472485779442e+01 6.10001e-12 5.95257e-11 2 -2.533218885729136e+01 -2.533218885728292e+01 8.43769e-12 2.13696e-11 3 3.460528818564190e+00 3.460528818568439e+00 4.24860e-12 3.11418e-11 ----------------------------------------------------------------------------------------------------- 25 Pm 1 -3.635437213421364e+01 -3.635437213420694e+01 6.70042e-12 1.23130e-10 2 -3.335556484800636e+01 -3.335556484800044e+01 5.91882e-12 1.59098e-10 3 9.169210055530738e-01 9.169210055568627e-01 3.78897e-12 2.09422e-11 ----------------------------------------------------------------------------------------------------- 26 Pm 1 2.353935247174519e+01 2.353935247174775e+01 2.56151e-12 7.78542e-11 2 1.658616459306878e+01 1.658616459307077e+01 1.99307e-12 7.47846e-11 3 -2.964808787274429e+01 -2.964808787275196e+01 7.66676e-12 3.02087e-11 ----------------------------------------------------------------------------------------------------- 27 Pm 1 2.382553335602320e+01 2.382553335601886e+01 4.34497e-12 3.36238e-09 * 2 4.851249444561167e+00 4.851249444571073e+00 9.90674e-12 2.87068e-11 3 2.409010769101998e+01 2.409010769103415e+01 1.41682e-11 1.39529e-10 ----------------------------------------------------------------------------------------------------- 28 Pm 1 -3.018259365131921e+01 -3.018259365131673e+01 2.47979e-12 2.45919e-11 2 2.461878028474075e+01 2.461878028474799e+01 7.23688e-12 3.68665e-11 3 2.982135344212055e+01 2.982135344212331e+01 2.76046e-12 6.80878e-11 ----------------------------------------------------------------------------------------------------- 29 Pm 1 9.834078524238206e+00 9.834078524227165e+00 1.10418e-11 4.35012e-11 2 1.072229545140929e+01 1.072229545140612e+01 3.17257e-12 7.30083e-12 3 -1.942502125904196e+01 -1.942502125903165e+01 1.03100e-11 3.91864e-11 ----------------------------------------------------------------------------------------------------- 30 Pm 1 -5.682509467909522e-01 -5.682509467923015e-01 1.34925e-12 7.02877e-11 2 5.811925238733592e+00 5.811925238721424e+00 1.21672e-11 2.25358e-11 3 8.528098888973474e+00 8.528098888972680e+00 7.94032e-13 1.59755e-10 ----------------------------------------------------------------------------------------------------- 31 Pm 1 1.933001470009451e+01 1.933001470009486e+01 3.51719e-13 8.72724e-11 2 1.321391495723859e+01 1.321391495724335e+01 4.75708e-12 3.18856e-11 3 -7.407830070008814e-02 -7.407830070076890e-02 6.80761e-13 1.96977e-11 ----------------------------------------------------------------------------------------------------- 32 Pm 1 1.161693991929180e+01 1.161693991929187e+01 7.63833e-14 9.24825e-11 2 8.331142439588527e+00 8.331142439585035e+00 3.49232e-12 3.19158e-11 3 1.000850341944271e+01 1.000850341943483e+01 7.88170e-12 6.31051e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 1.19525e-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 = Po | a0 = 3.85073852539 | (Configuration in file "config-Po.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Po 1 -1.811905997824045e+01 -1.811905997824033e+01 1.17240e-13 1.57350e-11 2 -9.767140241630274e+00 -9.767140241629969e+00 3.05533e-13 6.51390e-12 3 -9.102284245248365e+00 -9.102284245247851e+00 5.13367e-13 3.58487e-11 ----------------------------------------------------------------------------------------------------- 2 Po 1 6.414364026047202e+00 6.414364026057328e+00 1.01261e-11 2.00586e-11 2 3.564841338745794e+01 3.564841338745553e+01 2.40874e-12 1.37206e-11 3 -2.877546733026987e+01 -2.877546733026894e+01 9.27258e-13 1.89182e-11 ----------------------------------------------------------------------------------------------------- 3 Po 1 -4.472830563232897e+01 -4.472830563232570e+01 3.26850e-12 1.51772e-11 2 -2.564879773742449e+01 -2.564879773742305e+01 1.44240e-12 3.66356e-11 3 1.000994206271482e+02 1.000994206271490e+02 7.67386e-13 2.87201e-11 ----------------------------------------------------------------------------------------------------- 4 Po 1 -2.126919982468859e+01 -2.126919982469285e+01 4.26326e-12 4.48352e-12 2 -1.442586727355223e+01 -1.442586727355518e+01 2.94342e-12 4.24851e-11 3 -3.407223079567042e+01 -3.407223079566755e+01 2.87059e-12 2.82654e-11 ----------------------------------------------------------------------------------------------------- 5 Po 1 6.231705177780734e+01 6.231705177780842e+01 1.08713e-12 1.45732e-11 2 -9.509412948719238e+00 -9.509412948724119e+00 4.88143e-12 8.73079e-12 3 -6.932320411434658e+01 -6.932320411434524e+01 1.33582e-12 3.28839e-11 ----------------------------------------------------------------------------------------------------- 6 Po 1 5.042467821082476e+00 5.042467821081386e+00 1.08979e-12 2.76916e-11 2 2.883743353538765e+01 2.883743353538590e+01 1.74794e-12 3.13136e-11 3 -2.904420977286124e+01 -2.904420977286194e+01 6.96332e-13 3.91722e-11 ----------------------------------------------------------------------------------------------------- 7 Po 1 2.813084070391921e+01 2.813084070392167e+01 2.46203e-12 9.07718e-12 2 -5.779495631428291e+01 -5.779495631428281e+01 9.94760e-14 1.52482e-11 3 2.718551524459421e+01 2.718551524459538e+01 1.16529e-12 4.37694e-12 ----------------------------------------------------------------------------------------------------- 8 Po 1 -7.623378092119485e+01 -7.623378092117056e+01 2.42864e-11 7.03011e-11 2 3.670585473746249e+01 3.670585473746659e+01 4.10694e-12 1.88294e-11 3 -4.138968073510750e+01 -4.138968073510303e+01 4.47642e-12 8.80362e-12 ----------------------------------------------------------------------------------------------------- 9 Po 1 -9.522923660224775e+00 -9.522923660227661e+00 2.88658e-12 1.12497e-11 2 -7.843037730025242e+00 -7.843037730023525e+00 1.71685e-12 1.82219e-11 3 -1.349483187831488e+01 -1.349483187831354e+01 1.33404e-12 4.32738e-11 ----------------------------------------------------------------------------------------------------- 10 Po 1 1.625983897662131e+01 1.625983897661905e+01 2.25242e-12 2.93099e-11 2 3.101238807818470e+00 3.101238807817963e+00 5.07150e-13 1.18017e-11 3 -1.448945203783263e+01 -1.448945203783543e+01 2.80131e-12 3.51221e-11 ----------------------------------------------------------------------------------------------------- 11 Po 1 1.165098764965617e+02 1.165098764965546e+02 7.07701e-12 2.95444e-11 2 -9.339621172035504e+01 -9.339621172035342e+01 1.62004e-12 1.38897e-10 3 -5.982218716685776e+00 -5.982218716685760e+00 1.59872e-14 8.55485e-11 ----------------------------------------------------------------------------------------------------- 12 Po 1 -1.076596761222441e+02 -1.076596761222363e+02 7.75913e-12 1.62430e-10 2 1.110243489147280e+02 1.110243489147192e+02 8.78231e-12 1.40034e-10 3 1.300457883681100e+01 1.300457883680786e+01 3.13705e-12 8.56737e-12 ----------------------------------------------------------------------------------------------------- 13 Po 1 -1.973187770929850e+01 -1.973187770929229e+01 6.21014e-12 5.61329e-12 2 -4.769664648511494e+00 -4.769664648511664e+00 1.70530e-13 9.87388e-12 3 -1.626961617218061e+01 -1.626961617218329e+01 2.67519e-12 5.94653e-11 ----------------------------------------------------------------------------------------------------- 14 Po 1 4.283125498589870e+00 4.283125498588617e+00 1.25322e-12 1.84741e-11 2 1.634884157836279e+01 1.634884157835584e+01 6.94556e-12 2.78071e-11 3 -1.673686595634558e+01 -1.673686595634411e+01 1.47082e-12 2.87130e-11 ----------------------------------------------------------------------------------------------------- 15 Po 1 4.528288424226718e+01 4.528288424227175e+01 4.56879e-12 9.90568e-11 2 -4.672783488400779e+01 -4.672783488400914e+01 1.35003e-12 3.79124e-10 * 3 2.333202945087019e+01 2.333202945087356e+01 3.36797e-12 3.10854e-09 * ----------------------------------------------------------------------------------------------------- 16 Po 1 -3.780267884455150e+01 -3.780267884455235e+01 8.52651e-13 1.06937e-11 2 4.426277467046700e+01 4.426277467046891e+01 1.91136e-12 5.22959e-11 3 -8.357381636823156e+00 -8.357381636810251e+00 1.29052e-11 2.60183e-11 ----------------------------------------------------------------------------------------------------- 17 Po 1 -6.846398120787675e+00 -6.846398120785276e+00 2.39897e-12 6.64002e-11 2 -5.370770078151219e+01 -5.370770078149498e+01 1.72093e-11 4.82174e-11 3 -3.747683959715023e+01 -3.747683959714572e+01 4.51195e-12 5.63247e-11 ----------------------------------------------------------------------------------------------------- 18 Po 1 1.066727836748279e+02 1.066727836748310e+02 3.04112e-12 4.04583e-11 2 -5.892083734496359e+00 -5.892083734496051e+00 3.08198e-13 1.32099e-11 3 -6.186585540869350e+01 -6.186585540870219e+01 8.68994e-12 7.55307e-12 ----------------------------------------------------------------------------------------------------- 19 Po 1 1.556215031607420e+01 1.556215031606329e+01 1.09139e-11 4.12594e-11 2 -1.190180782083527e+01 -1.190180782083772e+01 2.45848e-12 6.48548e-11 3 7.585260518940572e-01 7.585260518998701e-01 5.81291e-12 4.61664e-12 ----------------------------------------------------------------------------------------------------- 20 Po 1 -7.503767634734825e+01 -7.503767634734622e+01 2.03215e-12 4.75779e-11 2 4.070098945490199e+01 4.070098945491162e+01 9.62785e-12 8.87184e-11 3 1.039496190296267e+02 1.039496190296004e+02 2.63469e-11 4.20926e-11 ----------------------------------------------------------------------------------------------------- 21 Po 1 -8.592002994089011e+00 -8.592002994087082e+00 1.92912e-12 6.09948e-11 2 -1.233873248320170e+01 -1.233873248320991e+01 8.20499e-12 1.49303e-11 3 6.656977534355940e+00 6.656977534370961e+00 1.50209e-11 6.28333e-11 ----------------------------------------------------------------------------------------------------- 22 Po 1 4.888322253900215e+01 4.888322253899479e+01 7.36833e-12 6.40696e-11 2 4.932610032768908e+00 4.932610032788227e+00 1.93188e-11 3.77325e-11 3 3.973842046860365e+01 3.973842046859978e+01 3.87246e-12 5.93232e-11 ----------------------------------------------------------------------------------------------------- 23 Po 1 -1.816600807842841e-01 -1.816600807834346e-01 8.49515e-13 1.30265e-11 2 1.947546231937021e+00 1.947546231890583e+00 4.64384e-11 5.29308e-11 3 -2.057067354193479e+00 -2.057067354191092e+00 2.38698e-12 1.54543e-11 ----------------------------------------------------------------------------------------------------- 24 Po 1 -4.407392926632849e+01 -4.407392926633275e+01 4.26326e-12 2.78817e-11 2 -2.551054819707666e+01 -2.551054819708228e+01 5.61329e-12 9.92273e-12 3 -2.403846869864451e+00 -2.403846869852192e+00 1.22591e-11 3.19180e-11 ----------------------------------------------------------------------------------------------------- 25 Po 1 -3.999516176105462e+01 -3.999516176105119e+01 3.43192e-12 2.36540e-11 2 2.077798868289257e+01 2.077798868288672e+01 5.84777e-12 1.83960e-11 3 3.883256623202708e+01 3.883256623201659e+01 1.04947e-11 5.37810e-11 ----------------------------------------------------------------------------------------------------- 26 Po 1 2.094069124039076e+01 2.094069124038435e+01 6.40910e-12 7.50262e-11 2 3.410184806822002e+01 3.410184806822575e+01 5.72697e-12 7.21272e-11 3 -2.738495851815583e+01 -2.738495851815917e+01 3.33245e-12 4.53291e-11 ----------------------------------------------------------------------------------------------------- 27 Po 1 6.285048950120331e+00 6.285048950121958e+00 1.62625e-12 6.59348e-11 2 -1.574535680284092e+01 -1.574535680283018e+01 1.07434e-11 3.02620e-11 3 3.011564002438404e+01 3.011564002438083e+01 3.21521e-12 5.80549e-11 ----------------------------------------------------------------------------------------------------- 28 Po 1 -1.709439326060772e+01 -1.709439326060982e+01 2.09965e-12 2.85425e-11 2 2.351636350503043e+00 2.351636350502397e+00 6.45706e-13 5.61164e-11 3 1.268283342447192e+01 1.268283342446808e+01 3.84048e-12 3.94795e-11 ----------------------------------------------------------------------------------------------------- 29 Po 1 3.107172941143440e+00 3.107172941146490e+00 3.05000e-12 1.53664e-11 2 -3.517132330543110e+01 -3.517132330543859e+01 7.48912e-12 4.23697e-10 * 3 -4.121653134484339e+00 -4.121653134485562e+00 1.22302e-12 6.37890e-11 ----------------------------------------------------------------------------------------------------- 30 Po 1 9.615377120380881e+00 9.615377120382478e+00 1.59694e-12 4.14992e-11 2 4.678545121921390e+00 4.678545121924538e+00 3.14770e-12 4.95781e-11 3 -1.933736198247948e+00 -1.933736198247864e+00 8.48210e-14 2.33915e-11 ----------------------------------------------------------------------------------------------------- 31 Po 1 4.456349961623387e+01 4.456349961623052e+01 3.34666e-12 1.36353e-11 2 2.793035945515137e+01 2.793035945515489e+01 3.51719e-12 6.15401e-11 3 5.802847452655783e+00 5.802847452660728e+00 4.94538e-12 2.19691e-11 ----------------------------------------------------------------------------------------------------- 32 Po 1 -1.298167141729803e+01 -1.298167141730491e+01 6.87805e-12 1.92948e-11 2 1.680004759392228e+01 1.680004759393180e+01 9.52127e-12 6.17284e-10 * 3 2.212242609503360e+01 2.212242609504000e+01 6.40199e-12 1.05981e-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 dicontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 2.38446e-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 = Pr | a0 = 5.5835647583 | (Configuration in file "config-Pr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pr 1 -1.244916554952096e+01 -1.244916554951705e+01 3.90976e-12 1.40385e-11 2 -1.289273898022275e+01 -1.289273898022104e+01 1.71063e-12 2.50537e-11 3 -1.144234062651051e+00 -1.144234062649834e+00 1.21703e-12 3.63627e-11 ----------------------------------------------------------------------------------------------------- 2 Pr 1 1.766995897804878e+01 1.766995897804415e+01 4.62563e-12 2.72706e-11 2 1.051985020720962e+01 1.051985020721481e+01 5.18874e-12 7.62768e-12 3 -1.020093294057631e+01 -1.020093294057235e+01 3.95950e-12 1.70211e-11 ----------------------------------------------------------------------------------------------------- 3 Pr 1 -1.841455756613027e+00 -1.841455756612403e+00 6.24167e-13 3.24021e-11 2 -4.647485157721553e+00 -4.647485157717520e+00 4.03233e-12 2.19984e-11 3 6.334584427115512e+00 6.334584427121142e+00 5.63016e-12 3.20632e-12 ----------------------------------------------------------------------------------------------------- 4 Pr 1 -1.056254404139923e+01 -1.056254404139878e+01 4.44089e-13 2.55902e-11 2 -1.082491352111328e+01 -1.082491352111349e+01 2.07834e-13 1.43032e-11 3 1.067918809524477e+01 1.067918809524349e+01 1.27898e-12 1.36779e-12 ----------------------------------------------------------------------------------------------------- 5 Pr 1 -4.602285520237013e+00 -4.602285520239557e+00 2.54463e-12 3.61133e-12 2 -5.318711345422004e-01 -5.318711345383061e-01 3.89422e-12 1.68229e-11 3 -7.499768754595798e+00 -7.499768754593675e+00 2.12275e-12 4.05302e-11 ----------------------------------------------------------------------------------------------------- 6 Pr 1 4.869549470714911e-01 4.869549470760774e-01 4.58639e-12 6.25500e-12 2 2.828669694354013e+00 2.828669694357885e+00 3.87113e-12 1.44240e-12 3 1.165909049897401e+00 1.165909049903464e+00 6.06315e-12 3.47971e-11 ----------------------------------------------------------------------------------------------------- 7 Pr 1 4.170846803292247e+00 4.170846803292191e+00 5.59552e-14 8.57803e-12 2 8.064219863944958e-01 8.064219863983800e-01 3.88423e-12 2.87740e-11 3 6.469611200475748e+00 6.469611200480180e+00 4.43112e-12 1.09273e-11 ----------------------------------------------------------------------------------------------------- 8 Pr 1 1.702785189471863e+01 1.702785189471856e+01 6.75016e-14 3.35270e-11 2 -4.505905866354404e+00 -4.505905866356299e+00 1.89448e-12 3.46239e-11 3 -1.203612431823080e+01 -1.203612431823156e+01 7.69163e-13 2.54872e-11 ----------------------------------------------------------------------------------------------------- 9 Pr 1 -3.586252598454790e+00 -3.586252598462292e+00 7.50155e-12 1.11609e-11 2 7.496677484181315e+00 7.496677484181335e+00 2.04281e-14 6.17479e-11 3 -8.112532792483508e+00 -8.112532792484078e+00 5.70211e-13 3.55591e-11 ----------------------------------------------------------------------------------------------------- 10 Pr 1 7.468247757239794e+00 7.468247757247546e+00 7.75202e-12 3.60529e-11 2 9.993128151642933e-01 9.993128151644020e-01 1.08691e-13 5.93763e-11 3 -1.416484083194736e+01 -1.416484083194864e+01 1.27187e-12 3.92308e-11 ----------------------------------------------------------------------------------------------------- 11 Pr 1 5.432783029734596e+00 5.432783029720569e+00 1.40270e-11 8.61151e-11 2 1.389359348046378e+01 1.389359348046456e+01 7.79821e-13 2.35847e-11 3 6.348895677202182e+00 6.348895677205074e+00 2.89191e-12 1.21876e-11 ----------------------------------------------------------------------------------------------------- 12 Pr 1 -1.104148845287121e+01 -1.104148845286808e+01 3.13705e-12 1.31202e-11 2 -3.661000988439113e-01 -3.661000988461749e-01 2.26358e-12 1.56513e-11 3 1.248916134356748e+01 1.248916134356911e+01 1.62892e-12 3.22427e-11 ----------------------------------------------------------------------------------------------------- 13 Pr 1 -4.316218222322191e+00 -4.316218222321117e+00 1.07381e-12 3.47239e-10 * 2 -1.081378219854451e+01 -1.081378219854132e+01 3.18323e-12 5.41860e-11 3 -2.180125198752716e+00 -2.180125198756564e+00 3.84759e-12 6.54152e-11 ----------------------------------------------------------------------------------------------------- 14 Pr 1 6.262448164724708e+00 6.262448164716313e+00 8.39417e-12 1.04787e-11 2 5.763656858982640e+00 5.763656858988010e+00 5.36993e-12 2.31788e-11 3 -1.385963819307490e+00 -1.385963819307926e+00 4.35874e-13 6.44220e-11 ----------------------------------------------------------------------------------------------------- 15 Pr 1 -1.976389381638874e+00 -1.976389381638624e+00 2.50244e-13 7.02305e-12 2 -6.758614174469832e+00 -6.758614174471755e+00 1.92291e-12 4.50404e-11 3 -3.393658140504220e+00 -3.393658140507239e+00 3.01847e-12 3.88711e-11 ----------------------------------------------------------------------------------------------------- 16 Pr 1 1.811644132172293e+00 1.811644132174098e+00 1.80478e-12 2.85738e-11 2 1.410195730833494e+00 1.410195730828776e+00 4.71778e-12 5.81135e-12 3 7.878429534948411e+00 7.878429534953743e+00 5.33262e-12 2.24043e-11 ----------------------------------------------------------------------------------------------------- 17 Pr 1 -2.225838269000870e-01 -2.225838268951412e-01 4.94579e-12 3.51478e-11 2 -1.089037694707751e-03 -1.089037701889917e-03 7.18217e-12 4.11897e-11 3 1.750636518255150e+00 1.750636518252102e+00 3.04801e-12 9.14440e-11 ----------------------------------------------------------------------------------------------------- 18 Pr 1 -1.561817903351636e+01 -1.561817903351239e+01 3.97371e-12 1.89644e-11 2 -8.353999118646767e+00 -8.353999118646845e+00 7.81597e-14 1.81242e-11 3 8.759772851553993e+00 8.759772851554905e+00 9.11271e-13 6.75282e-11 ----------------------------------------------------------------------------------------------------- 19 Pr 1 -4.427865836122634e-01 -4.427865836303519e-01 1.80885e-11 8.99528e-09 * 2 1.080031451890329e+00 1.080031451883359e+00 6.96998e-12 2.92721e-11 3 -1.772649930183645e+00 -1.772649930177200e+00 6.44507e-12 3.97935e-11 ----------------------------------------------------------------------------------------------------- 20 Pr 1 1.031325554660856e+00 1.031325554660769e+00 8.70415e-14 4.79152e-11 2 -7.925237145032340e+00 -7.925237145033194e+00 8.53539e-13 4.37943e-11 3 6.410433574761349e+00 6.410433574761193e+00 1.56319e-13 1.03908e-11 ----------------------------------------------------------------------------------------------------- 21 Pr 1 -1.086840677980991e+01 -1.086840677981135e+01 1.43174e-12 9.34097e-11 2 -1.385999662240303e+01 -1.385999662239954e+01 3.49409e-12 1.75220e-11 3 -6.039260331443532e+00 -6.039260331441419e+00 2.11298e-12 2.49063e-11 ----------------------------------------------------------------------------------------------------- 22 Pr 1 9.528564884998209e+00 9.528564884997511e+00 6.98108e-13 9.70601e-12 2 9.532096293600661e+00 9.532096293597878e+00 2.78355e-12 7.86944e-11 3 -1.159857393917918e+01 -1.159857393917970e+01 5.20473e-13 3.94600e-11 ----------------------------------------------------------------------------------------------------- 23 Pr 1 3.987704334642559e+00 3.987704334642003e+00 5.55556e-13 1.09961e-11 2 -5.771997446568918e+00 -5.771997446573061e+00 4.14335e-12 7.34826e-11 3 5.635666939198513e+00 5.635666939194580e+00 3.93374e-12 6.56364e-12 ----------------------------------------------------------------------------------------------------- 24 Pr 1 -5.052903366641722e+00 -5.052903366644723e+00 3.00115e-12 3.75433e-11 2 6.149871406522863e+00 6.149871406523452e+00 5.88862e-13 8.44480e-12 3 5.197226070411155e+00 5.197226070421415e+00 1.02602e-11 3.28608e-11 ----------------------------------------------------------------------------------------------------- 25 Pr 1 -1.162358919499177e+00 -1.162358919505137e+00 5.96057e-12 1.80289e-11 2 7.989765543796846e+00 7.989765543790629e+00 6.21725e-12 4.29807e-11 3 -9.725186107737271e+00 -9.725186107738983e+00 1.71241e-12 1.89377e-11 ----------------------------------------------------------------------------------------------------- 26 Pr 1 -4.057813461140974e+00 -4.057813461148189e+00 7.21556e-12 2.66027e-11 2 9.182019929329254e+00 9.182019929327014e+00 2.23999e-12 1.01750e-11 3 -1.174369352210706e+01 -1.174369352211433e+01 7.27773e-12 1.29194e-11 ----------------------------------------------------------------------------------------------------- 27 Pr 1 -3.823613061016403e+00 -3.823613061018593e+00 2.19025e-12 4.27050e-11 2 -8.391216391867260e+00 -8.391216391868241e+00 9.80549e-13 5.28626e-11 3 1.703201733585328e+01 1.703201733584751e+01 5.77671e-12 4.68923e-11 ----------------------------------------------------------------------------------------------------- 28 Pr 1 -2.803952728734474e+00 -2.803952728730510e+00 3.96394e-12 1.17577e-11 2 1.785231474082854e+00 1.785231474082070e+00 7.84262e-13 1.34166e-11 3 1.856252239562801e+00 1.856252239577301e+00 1.44995e-11 5.26144e-11 ----------------------------------------------------------------------------------------------------- 29 Pr 1 1.598708463092886e+01 1.598708463092261e+01 6.25100e-12 7.43938e-12 2 5.450791740557301e+00 5.450791740536284e+00 2.10170e-11 3.27987e-11 3 -9.357815243434445e+00 -9.357815243431087e+00 3.35731e-12 1.08784e-11 ----------------------------------------------------------------------------------------------------- 30 Pr 1 9.091306055103221e-01 9.091306055075555e-01 2.76656e-12 5.92221e-11 2 4.589607008314141e+00 4.589607008311144e+00 2.99760e-12 6.20144e-11 3 1.273724503995142e+00 1.273724503996835e+00 1.69287e-12 2.38394e-11 ----------------------------------------------------------------------------------------------------- 31 Pr 1 2.785645733393254e+00 2.785645733397657e+00 4.40226e-12 2.18914e-11 2 4.480741541649373e+00 4.480741541638396e+00 1.09779e-11 2.05844e-11 3 6.583127273916314e+00 6.583127273906419e+00 9.89520e-12 2.23306e-11 ----------------------------------------------------------------------------------------------------- 32 Pr 1 -1.317941672079185e-01 -1.317941672088398e-01 9.21291e-13 3.73413e-11 2 1.686412246698198e+00 1.686412246702031e+00 3.83316e-12 1.64935e-11 3 4.490723297175170e+00 4.490723297172244e+00 2.92566e-12 1.10536e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 2: |F_model - F_numer| error = ----------------------- = 6.59497e-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 = Pt | a0 = 3.74070549011 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 -1.213196334933099e+00 -1.213196334931435e+00 1.66400e-12 1.27971e-11 2 -7.044572192553126e+01 -7.044572192553746e+01 6.19593e-12 3.80851e-12 3 -6.173678683022429e+01 -6.173678683022192e+01 2.37321e-12 6.05382e-12 ----------------------------------------------------------------------------------------------------- 2 Pt 1 1.175584447060877e+02 1.175584447060956e+02 7.87281e-12 5.62750e-11 2 -1.121910982184045e+02 -1.121910982184043e+02 1.84741e-13 1.32260e-10 3 -9.393173284114475e+01 -9.393173284114511e+01 3.55271e-13 9.29390e-12 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -3.260322034780142e+00 -3.260322034785779e+00 5.63682e-12 9.77218e-12 2 -3.968295772951647e+01 -3.968295772951893e+01 2.45848e-12 2.71854e-11 3 -5.783965289323846e+01 -5.783965289323763e+01 8.24230e-13 1.53477e-11 ----------------------------------------------------------------------------------------------------- 4 Pt 1 -5.154163906419799e+01 -5.154163906419716e+01 8.24230e-13 1.04166e-11 2 6.068576621660175e+01 6.068576621660117e+01 5.75540e-13 5.41434e-12 3 1.177175970470032e+02 1.177175970469986e+02 4.57590e-12 6.78284e-11 ----------------------------------------------------------------------------------------------------- 5 Pt 1 -1.407127906963795e+01 -1.407127906963973e+01 1.77636e-12 5.67368e-12 2 1.299957015046224e+00 1.299957015050030e+00 3.80629e-12 3.15558e-10 * 3 -1.062341471108169e+01 -1.062341471107897e+01 2.72671e-12 3.43601e-11 ----------------------------------------------------------------------------------------------------- 6 Pt 1 1.575627872362637e+02 1.575627872362380e+02 2.56364e-11 1.51772e-11 2 -1.402331205529275e+02 -1.402331205529250e+02 2.50111e-12 7.96376e-11 3 -1.286602988983682e+02 -1.286602988983747e+02 6.56541e-12 2.93596e-11 ----------------------------------------------------------------------------------------------------- 7 Pt 1 9.571861257364317e+00 9.571861257362764e+00 1.55254e-12 9.66160e-12 2 -2.537076465715826e+01 -2.537076465715890e+01 6.43041e-13 1.47651e-11 3 2.781334720669624e+01 2.781334720669700e+01 7.67386e-13 6.57252e-12 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -4.491202776114677e+01 -4.491202776115172e+01 4.94538e-12 6.88587e-11 2 -1.750662540201313e+02 -1.750662540201182e+02 1.30456e-11 6.92069e-11 3 1.658501731516903e+02 1.658501731516920e+02 1.73372e-12 8.88690e-10 * ----------------------------------------------------------------------------------------------------- 9 Pt 1 -1.335538576549918e+02 -1.335538576549971e+02 5.25802e-12 1.50919e-11 2 5.993233471083468e+01 5.993233471084277e+01 8.09308e-12 4.30660e-11 3 -4.710842451087752e+01 -4.710842451088255e+01 5.03064e-12 1.30242e-11 ----------------------------------------------------------------------------------------------------- 10 Pt 1 2.350482857439675e+01 2.350482857440044e+01 3.69127e-12 9.13403e-12 2 3.564936515158567e+01 3.564936515160300e+01 1.73301e-11 3.68061e-11 3 -4.859434323154443e+01 -4.859434323154565e+01 1.22213e-12 1.52340e-11 ----------------------------------------------------------------------------------------------------- 11 Pt 1 -1.525149885836309e+02 -1.525149885836363e+02 5.37170e-12 2.92090e-10 * 2 -9.052183516480254e+01 -9.052183516480324e+01 6.96332e-13 2.28795e-11 3 7.866858769297238e+01 7.866858769296690e+01 5.48539e-12 6.85105e-11 ----------------------------------------------------------------------------------------------------- 12 Pt 1 -6.474203656685349e+01 -6.474203656684887e+01 4.61853e-12 1.09708e-11 2 2.193867905752171e+01 2.193867905752302e+01 1.30385e-12 6.47375e-11 3 -6.792846879135961e+00 -6.792846879143768e+00 7.80709e-12 1.79297e-11 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -8.438118697224769e+01 -8.438118697225886e+01 1.11697e-11 4.70806e-11 2 2.025116799072323e+02 2.025116799072308e+02 1.50635e-12 3.26793e-10 * 3 -1.933461767687984e+02 -1.933461767688024e+02 4.03588e-12 2.34195e-11 ----------------------------------------------------------------------------------------------------- 14 Pt 1 2.490094982957490e+01 2.490094982957784e+01 2.93809e-12 4.57057e-11 2 7.354597444947733e+00 7.354597444955615e+00 7.88170e-12 4.71632e-11 3 -1.609892783185972e+01 -1.609892783186612e+01 6.39844e-12 4.59117e-11 ----------------------------------------------------------------------------------------------------- 15 Pt 1 3.278039285992580e+01 3.278039285993586e+01 1.00613e-11 4.87290e-11 2 2.070001325694784e+02 2.070001325694793e+02 9.66338e-13 6.21583e-11 3 -4.275101613939384e+01 -4.275101613938671e+01 7.12674e-12 2.87841e-11 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.054603247586690e+02 1.054603247586710e+02 1.91847e-12 1.22739e-10 2 1.492216849798626e+02 1.492216849798847e+02 2.21121e-11 3.18892e-11 3 4.523326600667001e+01 4.523326600667084e+01 8.31335e-13 5.87548e-11 ----------------------------------------------------------------------------------------------------- 17 Pt 1 -1.012562320618380e+02 -1.012562320618391e+02 1.03739e-12 6.49294e-11 2 -1.488878148899208e+02 -1.488878148899238e+02 3.04112e-12 3.09797e-11 3 -5.810872620259018e+01 -5.810872620259295e+01 2.77112e-12 1.52696e-11 ----------------------------------------------------------------------------------------------------- 18 Pt 1 6.204096455485345e+01 6.204096455485525e+01 1.79767e-12 2.75833e-11 2 1.399267617472306e+02 1.399267617472401e+02 9.40759e-12 7.55733e-11 3 -2.334456794231756e+01 -2.334456794232713e+01 9.57456e-12 3.49409e-11 ----------------------------------------------------------------------------------------------------- 19 Pt 1 -4.662450594100441e+01 -4.662450594100380e+01 6.11067e-13 8.20677e-12 2 -4.853207069506222e+01 -4.853207069506329e+01 1.07292e-12 1.25411e-11 3 5.571030465203801e+01 5.571030465203502e+01 2.99138e-12 1.21020e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 -2.001433238062113e+01 -2.001433238061619e+01 4.93472e-12 1.89821e-11 2 5.241595710837355e+01 5.241595710838039e+01 6.83542e-12 3.28129e-11 3 7.662583667001840e+01 7.662583667002681e+01 8.41283e-12 2.60911e-11 ----------------------------------------------------------------------------------------------------- 21 Pt 1 5.861368502458319e+01 5.861368502457787e+01 5.32197e-12 1.11910e-11 2 -5.900971466320601e+01 -5.900971466319604e+01 9.97602e-12 3.06670e-11 3 -8.055631293817638e+01 -8.055631293816199e+01 1.43814e-11 2.58069e-11 ----------------------------------------------------------------------------------------------------- 22 Pt 1 9.235933011740750e+00 9.235933011755904e+00 1.51541e-11 3.76783e-11 2 -1.283567708525632e+02 -1.283567708525607e+02 2.55795e-12 6.83258e-11 3 1.410904292096222e+02 1.410904292096296e+02 7.41807e-12 4.32010e-11 ----------------------------------------------------------------------------------------------------- 23 Pt 1 2.239944367831853e+01 2.239944367831987e+01 1.33227e-12 7.15694e-11 2 -6.943328095281618e+00 -6.943328095280100e+00 1.51879e-12 9.14557e-12 3 6.343474919397831e+00 6.343474919395655e+00 2.17604e-12 6.61213e-11 ----------------------------------------------------------------------------------------------------- 24 Pt 1 4.314433099923635e+01 4.314433099923804e+01 1.69109e-12 3.41913e-11 2 9.278665326932965e+01 9.278665326933613e+01 6.48015e-12 3.35802e-11 3 8.002432051217342e+01 8.002432051217288e+01 5.40012e-13 1.58153e-10 ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.359105492938642e+01 1.359105492937123e+01 1.51967e-11 1.23601e-10 2 -1.136561164819037e+02 -1.136561164819073e+02 3.59535e-12 5.81224e-11 3 -1.081455340197290e+02 -1.081455340197306e+02 1.63425e-12 1.57158e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 5.606300589253281e+01 5.606300589254098e+01 8.17124e-12 4.04654e-11 2 6.294145638696746e+00 6.294145638693458e+00 3.28804e-12 3.89999e-12 3 4.605022876133769e+01 4.605022876134282e+01 5.13012e-12 5.70424e-11 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -6.298806022227571e+01 -6.298806022228120e+01 5.49250e-12 2.53593e-11 2 -3.506660923971689e+01 -3.506660923970978e+01 7.11253e-12 5.32481e-11 3 1.900645876751421e+01 1.900645876750242e+01 1.17915e-11 3.77867e-11 ----------------------------------------------------------------------------------------------------- 28 Pt 1 -7.290499823722782e+00 -7.290499823728533e+00 5.75096e-12 1.35909e-11 2 1.040738754177687e+02 1.040738754177682e+02 4.97380e-13 5.66871e-11 3 1.033959128627653e+02 1.033959128627682e+02 2.85638e-12 1.99805e-11 ----------------------------------------------------------------------------------------------------- 29 Pt 1 2.698010058804044e+01 2.698010058804470e+01 4.25970e-12 2.10104e-10 * 2 2.313588553350760e+01 2.313588553351207e+01 4.47287e-12 3.68559e-11 3 3.681957581561635e+01 3.681957581560889e+01 7.46070e-12 1.06226e-11 ----------------------------------------------------------------------------------------------------- 30 Pt 1 2.287809281433312e+01 2.287809281433776e+01 4.63984e-12 4.51600e-10 * 2 -5.167301318419745e+00 -5.167301318421143e+00 1.39799e-12 1.47073e-11 3 -3.387373026033399e+01 -3.387373026033298e+01 1.01608e-12 2.55156e-11 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -4.715874296901109e+00 -4.715874296897673e+00 3.43636e-12 1.48065e-10 2 -7.029236970243574e+00 -7.029236970240560e+00 3.01359e-12 3.20268e-11 3 -6.646961475835827e+00 -6.646961475834796e+00 1.03118e-12 8.96705e-12 ----------------------------------------------------------------------------------------------------- 32 Pt 1 6.793838053476030e+00 6.793838053472943e+00 3.08642e-12 1.93969e-11 2 4.193323970677155e+01 4.193323970677120e+01 3.48166e-13 3.76801e-11 3 1.780994109913468e+01 1.780994109913898e+01 4.29878e-12 1.99556e-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 dicontinuities. Maximum error obtained for particle = 3, direction = 1: |F_model - F_numer| error = ----------------------- = 1.72892e-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 = 5.14347743988 | (Configuration in file "config-Pu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pu 1 -4.827267133364288e+00 -4.827267133362579e+00 1.70886e-12 8.07265e-12 2 -4.197503345639726e+00 -4.197503345640438e+00 7.12319e-13 1.49001e-11 3 -2.680638853547236e-01 -2.680638853557435e-01 1.01996e-12 2.11436e-12 ----------------------------------------------------------------------------------------------------- 2 Pu 1 4.485859406777524e+00 4.485859406777610e+00 8.61533e-14 7.39764e-12 2 5.894089729792852e+00 5.894089729792911e+00 5.86198e-14 5.67546e-12 3 -1.839233019420571e+00 -1.839233019419893e+00 6.77902e-13 5.24447e-12 ----------------------------------------------------------------------------------------------------- 3 Pu 1 -2.515339907184627e+00 -2.515339907184600e+00 2.70894e-14 8.09131e-13 2 -3.212885336040429e+00 -3.212885336040084e+00 3.45057e-13 1.51261e-11 3 -1.187466671612370e+00 -1.187466671611734e+00 6.35936e-13 7.08211e-12 ----------------------------------------------------------------------------------------------------- 4 Pu 1 -2.881737010088454e+00 -2.881737010089610e+00 1.15596e-12 1.00679e-11 2 -1.188159839548286e+00 -1.188159839548349e+00 6.23945e-14 2.06409e-10 * 3 -3.451752001657012e+00 -3.451752001656792e+00 2.20268e-13 5.24514e-12 ----------------------------------------------------------------------------------------------------- 5 Pu 1 -3.781799082497964e+00 -3.781799082498502e+00 5.37792e-13 2.31504e-12 2 -2.230277193056884e+00 -2.230277193057461e+00 5.76872e-13 7.52687e-12 3 -5.836521156033608e-01 -5.836521156019808e-01 1.38001e-12 1.70247e-11 ----------------------------------------------------------------------------------------------------- 6 Pu 1 1.955234149304127e+00 1.955234149303467e+00 6.60139e-13 2.98206e-12 2 2.800157792741675e+00 2.800157792742890e+00 1.21547e-12 8.16902e-12 3 -1.207985579045607e+00 -1.207985579046098e+00 4.91163e-13 1.38813e-11 ----------------------------------------------------------------------------------------------------- 7 Pu 1 5.252998449560831e-01 5.252998449548880e-01 1.19504e-12 2.55185e-12 2 -4.200477113376260e-02 -4.200477113285219e-02 9.10411e-13 1.51856e-11 3 2.062166843069794e+00 2.062166843069679e+00 1.15019e-13 7.48823e-12 ----------------------------------------------------------------------------------------------------- 8 Pu 1 3.671669592526277e+00 3.671669592524615e+00 1.66178e-12 7.58535e-11 * 2 -1.287983953953528e+00 -1.287983953953247e+00 2.81775e-13 2.63567e-12 3 -1.927503826670121e+00 -1.927503826669652e+00 4.68514e-13 7.20535e-13 ----------------------------------------------------------------------------------------------------- 9 Pu 1 -1.086736981402991e+00 -1.086736981403629e+00 6.38156e-13 1.64948e-11 2 -1.458286371865104e+00 -1.458286371864081e+00 1.02274e-12 5.71365e-12 3 -2.509377149135393e+00 -2.509377149135381e+00 1.19904e-14 8.65574e-12 ----------------------------------------------------------------------------------------------------- 10 Pu 1 -8.291964599683607e-01 -8.291964599674561e-01 9.04610e-13 3.80718e-12 2 3.628285684097817e+00 3.628285684097967e+00 1.49658e-13 4.02345e-12 3 -3.748482883629803e+00 -3.748482883630290e+00 4.87610e-13 4.30900e-12 ----------------------------------------------------------------------------------------------------- 11 Pu 1 -5.470508125495669e+00 -5.470508125494555e+00 1.11378e-12 1.31850e-11 2 -5.219150898831590e+00 -5.219150898831296e+00 2.93987e-13 2.90079e-12 3 7.946447706049466e+00 7.946447706051440e+00 1.97442e-12 1.38112e-12 ----------------------------------------------------------------------------------------------------- 12 Pu 1 -1.758082956645441e+00 -1.758082956639055e+00 6.38622e-12 1.83376e-11 2 7.692843945199419e+00 7.692843945192929e+00 6.48992e-12 3.96394e-12 3 -4.532428070710128e+00 -4.532428070709398e+00 7.30083e-13 8.94129e-12 ----------------------------------------------------------------------------------------------------- 13 Pu 1 4.074810717448092e+00 4.074810717447032e+00 1.06049e-12 1.70852e-10 * 2 -2.365626703266136e+00 -2.365626703265256e+00 8.79741e-13 1.17435e-11 3 -8.317084506643759e+00 -8.317084506644031e+00 2.71783e-13 1.25180e-11 ----------------------------------------------------------------------------------------------------- 14 Pu 1 8.681945759479662e-01 8.681945759486105e-01 6.44262e-13 2.84295e-12 2 1.779350724412632e+00 1.779350724412360e+00 2.72227e-13 4.23683e-12 3 -1.950301272441595e+00 -1.950301272440057e+00 1.53766e-12 4.20486e-12 ----------------------------------------------------------------------------------------------------- 15 Pu 1 1.049211493532524e+00 1.049211493533762e+00 1.23790e-12 3.78098e-12 2 -1.320615788536388e+00 -1.320615788537969e+00 1.58118e-12 2.29781e-11 3 3.533987333101456e+00 3.533987333105461e+00 4.00480e-12 4.55591e-12 ----------------------------------------------------------------------------------------------------- 16 Pu 1 2.012564751300025e+00 2.012564751299004e+00 1.02141e-12 8.06555e-12 2 3.103074781188830e+00 3.103074781188549e+00 2.80220e-13 4.08340e-12 3 2.147953709970372e+00 2.147953709969991e+00 3.81473e-13 6.30163e-12 ----------------------------------------------------------------------------------------------------- 17 Pu 1 -2.269764146692859e+00 -2.269764146692383e+00 4.75620e-13 1.31082e-11 2 -2.617008003264155e+00 -2.617008003265465e+00 1.30917e-12 1.62035e-10 * 3 -2.655387277885218e+00 -2.655387277886038e+00 8.20233e-13 6.07558e-12 ----------------------------------------------------------------------------------------------------- 18 Pu 1 1.735630474019509e+00 1.735630474022101e+00 2.59237e-12 3.09348e-11 2 5.295273488425839e-01 5.295273488441286e-01 1.54465e-12 5.94924e-12 3 4.706491395930169e+00 4.706491395929268e+00 9.01501e-13 1.15454e-11 ----------------------------------------------------------------------------------------------------- 19 Pu 1 3.037182889838447e+00 3.037182889838606e+00 1.59872e-13 1.28009e-11 2 -1.995934433778183e+00 -1.995934433778448e+00 2.65343e-13 3.94063e-11 3 1.035143599056326e+00 1.035143599054563e+00 1.76281e-12 3.16591e-12 ----------------------------------------------------------------------------------------------------- 20 Pu 1 -2.604732539519390e+00 -2.604732539518138e+00 1.25189e-12 1.55080e-11 2 2.648327756097161e+00 2.648327756096417e+00 7.44294e-13 1.85696e-11 3 1.309581676757912e+00 1.309581676758575e+00 6.62137e-13 8.82228e-12 ----------------------------------------------------------------------------------------------------- 21 Pu 1 1.820451211476567e+00 1.820451211476269e+00 2.97762e-13 7.08766e-12 2 -2.339278659012306e-01 -2.339278659039750e-01 2.74433e-12 4.37850e-11 3 2.440177810193966e+00 2.440177810196839e+00 2.87281e-12 6.55165e-12 ----------------------------------------------------------------------------------------------------- 22 Pu 1 4.157345715589351e-02 4.157345715572350e-02 1.70017e-13 4.92494e-12 2 8.838953496059866e-01 8.838953496023648e-01 3.62177e-12 2.22122e-11 3 -3.209967690812876e+00 -3.209967690812671e+00 2.05613e-13 1.08282e-11 ----------------------------------------------------------------------------------------------------- 23 Pu 1 7.725681824610627e-01 7.725681824603395e-01 7.23199e-13 1.17729e-10 * 2 -2.055881608634710e+00 -2.055881608634436e+00 2.73559e-13 1.33626e-11 3 9.777343184970714e-01 9.777343184958655e-01 1.20592e-12 7.24576e-12 ----------------------------------------------------------------------------------------------------- 24 Pu 1 -1.796873365743603e+00 -1.796873365743292e+00 3.11529e-13 1.99043e-11 2 1.605315160347314e+00 1.605315160345893e+00 1.42153e-12 1.41820e-12 3 -3.851045810103103e-01 -3.851045810120904e-01 1.78008e-12 3.89372e-12 ----------------------------------------------------------------------------------------------------- 25 Pu 1 -8.143417839582369e-01 -8.143417839529790e-01 5.25791e-12 1.64357e-12 2 -5.389745354028883e+00 -5.389745354027172e+00 1.71152e-12 3.42855e-11 3 5.742487190672008e+00 5.742487190673698e+00 1.69020e-12 7.32747e-12 ----------------------------------------------------------------------------------------------------- 26 Pu 1 -5.271883411807340e-01 -5.271883411782678e-01 2.46614e-12 1.80073e-11 2 1.641715717143833e+00 1.641715717145761e+00 1.92779e-12 8.80673e-12 3 1.792741950393014e+00 1.792741950391566e+00 1.44773e-12 9.13181e-12 ----------------------------------------------------------------------------------------------------- 27 Pu 1 4.595575379895646e+00 4.595575379898003e+00 2.35723e-12 1.01608e-11 2 -2.699743765762752e+00 -2.699743765758851e+00 3.90132e-12 1.90132e-11 3 1.214496834183926e+00 1.214496834184707e+00 7.81819e-13 2.18294e-11 ----------------------------------------------------------------------------------------------------- 28 Pu 1 -2.699365302972492e+00 -2.699365302971362e+00 1.13065e-12 2.74669e-12 2 3.610094989874411e+00 3.610094989874559e+00 1.48326e-13 6.21103e-12 3 6.537439491917879e-01 6.537439491919647e-01 1.76748e-13 3.50964e-11 ----------------------------------------------------------------------------------------------------- 29 Pu 1 2.707202723717137e+00 2.707202723716570e+00 5.67102e-13 1.93991e-11 2 5.825373779327581e-01 5.825373779320586e-01 6.99441e-13 3.65119e-12 3 1.036506401040096e+00 1.036506401040055e+00 4.10783e-14 1.26001e-11 ----------------------------------------------------------------------------------------------------- 30 Pu 1 3.428533711378856e-01 3.428533711369360e-01 9.49629e-13 1.08968e-11 2 1.165145049821763e-01 1.165145049808380e-01 1.33832e-12 1.77429e-11 3 7.375062172678384e-01 7.375062172661517e-01 1.68665e-12 5.68656e-13 ----------------------------------------------------------------------------------------------------- 31 Pu 1 1.615615433812358e-02 1.615615433764978e-02 4.73802e-13 1.79195e-11 2 1.244181326814969e+00 1.244181326816679e+00 1.71019e-12 8.50120e-12 3 7.992170556322618e-01 7.992170556329905e-01 7.28750e-13 1.81144e-12 ----------------------------------------------------------------------------------------------------- 32 Pu 1 1.508947608822209e-01 1.508947608847473e-01 2.52642e-12 5.57551e-12 2 -2.451769558326690e-01 -2.451769558305208e-01 2.14817e-12 6.17897e-12 3 -3.625934593746233e-01 -3.625934593750219e-01 3.98515e-13 1.75515e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 2.93264e-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 = Ra | a0 = 6.07865333557 | (Configuration in file "config-Ra.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ra 1 -3.887778591374200e+00 -3.887778591373031e+00 1.16973e-12 1.15037e-11 2 -5.162710363244786e+00 -5.162710363248433e+00 3.64686e-12 1.35660e-11 3 -3.534096754718544e+00 -3.534096754719989e+00 1.44418e-12 1.79572e-11 ----------------------------------------------------------------------------------------------------- 2 Ra 1 1.261429812560028e+01 1.261429812560009e+01 1.82965e-13 1.39124e-11 2 -7.792617194427283e+00 -7.792617194423666e+00 3.61755e-12 4.59988e-12 3 -1.246541867306457e+01 -1.246541867306415e+01 4.22773e-13 1.05782e-11 ----------------------------------------------------------------------------------------------------- 3 Ra 1 -1.081180183511896e+01 -1.081180183511510e+01 3.86180e-12 1.07470e-11 2 -4.789722359550521e+00 -4.789722359549538e+00 9.83214e-13 8.32223e-12 3 1.435763432945528e+01 1.435763432945592e+01 6.39488e-13 9.00613e-12 ----------------------------------------------------------------------------------------------------- 4 Ra 1 -1.084832077859680e+01 -1.084832077859833e+01 1.53477e-12 1.25535e-11 2 -5.529871920948943e+00 -5.529871920947589e+00 1.35358e-12 1.28848e-11 3 1.102918841825457e+01 1.102918841825411e+01 4.61853e-13 6.25988e-12 ----------------------------------------------------------------------------------------------------- 5 Ra 1 2.824237313874447e+00 2.824237313874848e+00 4.01013e-13 8.48166e-12 2 -3.880225234561634e+00 -3.880225234563707e+00 2.07345e-12 1.66711e-12 3 -1.402783906061189e+01 -1.402783906061201e+01 1.24345e-13 2.60414e-12 ----------------------------------------------------------------------------------------------------- 6 Ra 1 4.565150418702295e+00 4.565150418703762e+00 1.46727e-12 1.21432e-11 2 8.658633298703865e+00 8.658633298703515e+00 3.49942e-13 1.68221e-11 3 -3.684814575282186e+00 -3.684814575279478e+00 2.70806e-12 1.12959e-11 ----------------------------------------------------------------------------------------------------- 7 Ra 1 4.250878105905514e+00 4.250878105905184e+00 3.29514e-13 1.93552e-11 2 -5.859028027221084e+00 -5.859028027221733e+00 6.49258e-13 1.43903e-11 3 8.561413663307697e+00 8.561413663305826e+00 1.87050e-12 2.04441e-11 ----------------------------------------------------------------------------------------------------- 8 Ra 1 -4.507532081867341e+00 -4.507532081867494e+00 1.53655e-13 2.39249e-11 2 1.164500400749732e+00 1.164500400750076e+00 3.44613e-13 5.36859e-12 3 -1.322244403019777e+01 -1.322244403019798e+01 2.04281e-13 2.97042e-11 ----------------------------------------------------------------------------------------------------- 9 Ra 1 -1.811392002965861e+01 -1.811392002965429e+01 4.31655e-12 4.57590e-11 2 8.533576259379306e+00 8.533576259379203e+00 1.03029e-13 3.09388e-11 3 -1.371053695595039e+01 -1.371053695594992e+01 4.72511e-13 1.98472e-11 ----------------------------------------------------------------------------------------------------- 10 Ra 1 4.048430002388449e+00 4.048430002391685e+00 3.23563e-12 3.51443e-11 2 7.080253819626170e+00 7.080253819621731e+00 4.43823e-12 1.53708e-11 3 -1.045235110461522e+01 -1.045235110461082e+01 4.40181e-12 1.19069e-11 ----------------------------------------------------------------------------------------------------- 11 Ra 1 4.849242372017026e+00 4.849242372018868e+00 1.84119e-12 9.19886e-12 2 -1.589707620086526e+00 -1.589707620086658e+00 1.31672e-13 1.99742e-11 3 2.262327592226296e+01 2.262327592226236e+01 6.03961e-13 2.61977e-11 ----------------------------------------------------------------------------------------------------- 12 Ra 1 -4.361400336340433e+00 -4.361400336340177e+00 2.56684e-13 2.59126e-11 2 3.888015669205973e-01 3.888015669179909e-01 2.60630e-12 2.16598e-11 3 6.266532215072072e+00 6.266532215065546e+00 6.52545e-12 3.71285e-11 ----------------------------------------------------------------------------------------------------- 13 Ra 1 7.449888944303526e+00 7.449888944304150e+00 6.24389e-13 2.54916e-11 2 2.378401736979097e+00 2.378401736982410e+00 3.31291e-12 1.70566e-11 3 -6.591169848130876e+00 -6.591169848127373e+00 3.50386e-12 3.53113e-11 ----------------------------------------------------------------------------------------------------- 14 Ra 1 -1.974268303894483e+00 -1.974268303898797e+00 4.31344e-12 2.20037e-11 2 1.523829613744482e+00 1.523829613743329e+00 1.15308e-12 1.26446e-11 3 -1.352882115621395e+00 -1.352882115603356e+00 1.80398e-11 2.08218e-11 ----------------------------------------------------------------------------------------------------- 15 Ra 1 2.685853704895661e+00 2.685853704895981e+00 3.20188e-13 3.19060e-11 2 -2.879428728197510e+00 -2.879428728201528e+00 4.01768e-12 9.15046e-12 3 3.151120567652034e+00 3.151120567650856e+00 1.17817e-12 1.49072e-11 ----------------------------------------------------------------------------------------------------- 16 Ra 1 7.388836295060837e+00 7.388836295064343e+00 3.50653e-12 2.01013e-11 2 2.949549180540500e+01 2.949549180539755e+01 7.45359e-12 2.09575e-11 3 -2.134522903917226e+01 -2.134522903916714e+01 5.11235e-12 5.51381e-12 ----------------------------------------------------------------------------------------------------- 17 Ra 1 1.984534007590405e+00 1.984534007592437e+00 2.03193e-12 1.21638e-11 2 4.580509890448992e-01 4.580509890397736e-01 5.12557e-12 4.04577e-11 3 1.344181203353898e+00 1.344181203350686e+00 3.21210e-12 3.36426e-11 ----------------------------------------------------------------------------------------------------- 18 Ra 1 -1.112875359402737e+01 -1.112875359403040e+01 3.03224e-12 8.96225e-11 2 -5.911644527402006e+00 -5.911644527401999e+00 7.10543e-15 3.61027e-11 3 -1.369764698645861e+01 -1.369764698646220e+01 3.58469e-12 4.14424e-12 ----------------------------------------------------------------------------------------------------- 19 Ra 1 -1.395388775709703e+00 -1.395388775714371e+00 4.66760e-12 2.90836e-11 2 -5.165887690115117e+00 -5.165887690107530e+00 7.58682e-12 2.80060e-11 3 1.706714988250119e+00 1.706714988247736e+00 2.38365e-12 2.23037e-11 ----------------------------------------------------------------------------------------------------- 20 Ra 1 -8.760279007019621e+00 -8.760279007018665e+00 9.55680e-13 7.03970e-12 2 -7.283514250114309e+00 -7.283514250115053e+00 7.44294e-13 2.94440e-11 3 3.584892870442981e+00 3.584892870446003e+00 3.02158e-12 1.67435e-11 ----------------------------------------------------------------------------------------------------- 21 Ra 1 6.554232442577806e+00 6.554232442582903e+00 5.09726e-12 1.05631e-11 2 -1.236516965445722e+01 -1.236516965446841e+01 1.11910e-11 3.07363e-11 3 8.651860616885028e-01 8.651860616965570e-01 8.05422e-12 6.92515e-11 ----------------------------------------------------------------------------------------------------- 22 Ra 1 7.721357425226278e+00 7.721357425220497e+00 5.78027e-12 8.58424e-12 2 6.467417968540510e+00 6.467417968542499e+00 1.98863e-12 6.36584e-11 3 -5.310090357464352e+00 -5.310090357469411e+00 5.05906e-12 2.60290e-11 ----------------------------------------------------------------------------------------------------- 23 Ra 1 -3.239471294942379e-01 -3.239471294983011e-01 4.06319e-12 3.88659e-11 2 -5.394131718245359e+00 -5.394131718250771e+00 5.41167e-12 2.54072e-11 3 5.749377624961893e+00 5.749377624965650e+00 3.75699e-12 3.90159e-11 ----------------------------------------------------------------------------------------------------- 24 Ra 1 1.130344006528679e+01 1.130344006528002e+01 6.77147e-12 2.34461e-11 2 -2.741491101285516e+00 -2.741491101286655e+00 1.13953e-12 2.69975e-11 3 6.574766890099810e+00 6.574766890092943e+00 6.86740e-12 2.36815e-11 ----------------------------------------------------------------------------------------------------- 25 Ra 1 -7.448323133812822e+00 -7.448323133816772e+00 3.95062e-12 2.54090e-11 2 -2.888853412873865e+00 -2.888853412876989e+00 3.12417e-12 4.66125e-11 3 -1.726931114863090e+01 -1.726931114862507e+01 5.83000e-12 6.81766e-12 ----------------------------------------------------------------------------------------------------- 26 Ra 1 4.037803723016436e+00 4.037803723019840e+00 3.40350e-12 7.43663e-11 2 5.823206105416410e+00 5.823206105415935e+00 4.75175e-13 1.69029e-11 3 -6.764063261461373e+00 -6.764063261465404e+00 4.03144e-12 3.23084e-11 ----------------------------------------------------------------------------------------------------- 27 Ra 1 7.385889536004183e+00 7.385889536001691e+00 2.49223e-12 8.23679e-10 * 2 1.763836955987278e+01 1.763836955987561e+01 2.82441e-12 4.07780e-11 3 1.836729442231462e+01 1.836729442231188e+01 2.74269e-12 3.65645e-11 ----------------------------------------------------------------------------------------------------- 28 Ra 1 -7.106629112732503e+00 -7.106629112737854e+00 5.35039e-12 8.34977e-12 2 8.321133143013384e+00 8.321133143010499e+00 2.88480e-12 2.34568e-11 3 1.216342817745175e+01 1.216342817745925e+01 7.50155e-12 2.13749e-11 ----------------------------------------------------------------------------------------------------- 29 Ra 1 -6.742253160886023e+00 -6.742253160886762e+00 7.38964e-13 1.33209e-11 2 -2.844082022821220e+01 -2.844082022821521e+01 3.01270e-12 4.49880e-11 3 2.624811902055896e+01 2.624811902054795e+01 1.10099e-11 8.31601e-10 * ----------------------------------------------------------------------------------------------------- 30 Ra 1 1.776371929878045e+01 1.776371929878729e+01 6.84608e-12 1.17133e-11 2 9.800433249866339e+00 9.800433249867414e+00 1.07470e-12 3.29905e-11 3 -9.527008313223378e+00 -9.527008313224577e+00 1.19904e-12 5.52536e-11 ----------------------------------------------------------------------------------------------------- 31 Ra 1 1.470233681626504e+00 1.470233681625105e+00 1.39910e-12 1.29909e-11 2 -2.122509929961776e-01 -2.122509930113507e-01 1.51731e-11 5.04460e-11 3 1.371723617576020e+00 1.371723617579224e+00 3.20433e-12 2.99361e-11 ----------------------------------------------------------------------------------------------------- 32 Ra 1 -1.148742959232379e+01 -1.148742959232637e+01 2.58815e-12 1.18986e-10 * 2 1.549755066774783e-01 1.549755066768471e-01 6.31217e-13 2.10701e-11 3 8.990052231900561e+00 8.990052231896335e+00 4.22595e-12 8.54961e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 7.14867e-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 = 6.05114459991 | (Configuration in file "config-Rb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -1.271826255570419e+00 -1.271826255570410e+00 8.88178e-15 5.10481e-12 2 -5.082558831425752e-01 -5.082558831424389e-01 1.36335e-13 5.44265e-12 3 -8.054405586239101e-01 -8.054405586240089e-01 9.88098e-14 1.38478e-12 ----------------------------------------------------------------------------------------------------- 2 Rb 1 1.248572390520092e+00 1.248572390519195e+00 8.97726e-13 7.55929e-12 2 4.626649703080961e+00 4.626649703081690e+00 7.29194e-13 1.03171e-11 3 -3.660726222049960e+00 -3.660726222049754e+00 2.06057e-13 1.82019e-11 ----------------------------------------------------------------------------------------------------- 3 Rb 1 3.210634850391486e+00 3.210634850390511e+00 9.75664e-13 5.54135e-12 2 -6.008653466525338e+00 -6.008653466526439e+00 1.10045e-12 2.29772e-12 3 3.827570103468519e+00 3.827570103468754e+00 2.34923e-13 5.96723e-12 ----------------------------------------------------------------------------------------------------- 4 Rb 1 -4.451451836446726e+00 -4.451451836447125e+00 3.99680e-13 1.82787e-12 2 4.585485163195074e+00 4.585485163196799e+00 1.72484e-12 6.67733e-12 3 -3.797883592572911e+00 -3.797883592572806e+00 1.05249e-13 5.60885e-12 ----------------------------------------------------------------------------------------------------- 5 Rb 1 -1.360457794315582e+00 -1.360457794314901e+00 6.80789e-13 4.88121e-12 2 -8.379929698446286e-01 -8.379929698436916e-01 9.36917e-13 2.87192e-12 3 -2.201042407317459e+00 -2.201042407317750e+00 2.91323e-13 8.24674e-12 ----------------------------------------------------------------------------------------------------- 6 Rb 1 7.108961894667777e-01 7.108961894663817e-01 3.96017e-13 4.03921e-12 2 1.377082399439969e+00 1.377082399438509e+00 1.46039e-12 1.27764e-12 3 -1.285889638567303e+00 -1.285889638566040e+00 1.26299e-12 8.57514e-12 ----------------------------------------------------------------------------------------------------- 7 Rb 1 3.340850569957065e+00 3.340850569956737e+00 3.27738e-13 1.27587e-12 2 -2.404816796162123e+00 -2.404816796163292e+00 1.16929e-12 1.72354e-10 * 3 1.591604722439865e+00 1.591604722440617e+00 7.52065e-13 9.35534e-11 * ----------------------------------------------------------------------------------------------------- 8 Rb 1 -4.406485562203657e+00 -4.406485562204161e+00 5.03597e-13 6.91891e-12 2 4.176363516581178e+00 4.176363516581400e+00 2.22045e-13 6.68443e-12 3 -4.474446472764826e+00 -4.474446472764548e+00 2.78000e-13 1.79865e-11 ----------------------------------------------------------------------------------------------------- 9 Rb 1 -1.808471105424592e+00 -1.808471105424905e+00 3.12861e-13 6.80522e-12 2 -2.115907810004289e+00 -2.115907810004047e+00 2.42029e-13 1.18483e-12 3 4.149257980239490e-01 4.149257980252664e-01 1.31745e-12 5.29954e-12 ----------------------------------------------------------------------------------------------------- 10 Rb 1 2.239779210462879e+00 2.239779210461567e+00 1.31184e-12 2.19025e-12 2 1.704303714544043e+00 1.704303714544152e+00 1.08580e-13 1.21956e-11 3 6.259265345901203e-01 6.259265345893849e-01 7.35412e-13 1.76807e-11 ----------------------------------------------------------------------------------------------------- 11 Rb 1 1.909025799727164e+00 1.909025799726990e+00 1.73639e-13 6.20792e-12 2 2.201911945624042e+00 2.201911945623912e+00 1.29674e-13 3.86091e-12 3 -3.550595628924058e+00 -3.550595628924582e+00 5.24025e-13 7.43183e-12 ----------------------------------------------------------------------------------------------------- 12 Rb 1 -2.977683250211237e+00 -2.977683250210113e+00 1.12355e-12 4.74776e-12 2 -5.506876736812665e-01 -5.506876736812748e-01 8.32667e-15 5.76039e-12 3 -2.743367436298059e+00 -2.743367436298228e+00 1.69198e-13 9.76064e-12 ----------------------------------------------------------------------------------------------------- 13 Rb 1 -1.729371678051148e+00 -1.729371678051423e+00 2.75335e-13 6.05649e-12 2 -1.407402181520566e+00 -1.407402181518817e+00 1.74905e-12 7.39786e-12 3 1.625577774613898e-02 1.625577774636126e-02 2.22284e-13 3.76923e-12 ----------------------------------------------------------------------------------------------------- 14 Rb 1 1.086017824960003e+00 1.086017824959975e+00 2.79776e-14 1.79301e-12 2 1.591573829524501e+00 1.591573829525533e+00 1.03273e-12 6.67355e-12 3 -8.906759527309169e-01 -8.906759527307524e-01 1.64535e-13 3.84334e-11 * ----------------------------------------------------------------------------------------------------- 15 Rb 1 2.565272705410742e+00 2.565272705411537e+00 7.95364e-13 5.21005e-12 2 -3.029550970300653e+00 -3.029550970301366e+00 7.13651e-13 2.82308e-12 3 -1.335669762445508e+00 -1.335669762446109e+00 6.01075e-13 5.04499e-11 * ----------------------------------------------------------------------------------------------------- 16 Rb 1 -7.175344697626713e+00 -7.175344697625983e+00 7.30083e-13 1.30260e-11 2 2.095104357069059e+00 2.095104357068767e+00 2.92211e-13 8.90221e-12 3 -5.636660192982397e+00 -5.636660192976630e+00 5.76694e-12 1.74705e-12 ----------------------------------------------------------------------------------------------------- 17 Rb 1 -2.376415615148844e+00 -2.376415615148725e+00 1.19460e-13 4.37561e-12 2 -4.749239695108757e+00 -4.749239695108141e+00 6.15508e-13 5.74385e-12 3 3.073349655888856e+00 3.073349655888485e+00 3.71259e-13 6.14309e-12 ----------------------------------------------------------------------------------------------------- 18 Rb 1 1.905111182830746e+00 1.905111182829231e+00 1.51523e-12 2.24798e-12 2 1.169737482025956e+00 1.169737482028515e+00 2.55906e-12 1.14388e-11 3 2.742902600071950e+00 2.742902600072995e+00 1.04539e-12 2.21010e-11 ----------------------------------------------------------------------------------------------------- 19 Rb 1 1.051634122408922e+00 1.051634122411564e+00 2.64189e-12 1.55287e-11 2 1.799270329050177e-01 1.799270329067746e-01 1.75696e-12 1.02824e-11 3 1.692597409164050e-02 1.692597409317347e-02 1.53297e-12 9.83452e-12 ----------------------------------------------------------------------------------------------------- 20 Rb 1 -1.320447868953244e+00 -1.320447868952318e+00 9.26592e-13 2.00213e-11 2 -2.304461752730568e+00 -2.304461752731618e+00 1.04983e-12 7.36700e-12 3 1.282616033249641e+00 1.282616033251696e+00 2.05502e-12 7.06413e-12 ----------------------------------------------------------------------------------------------------- 21 Rb 1 -4.085823743430222e+00 -4.085823743429986e+00 2.35367e-13 1.71747e-11 2 -7.221103697874523e+00 -7.221103697876571e+00 2.04814e-12 1.56293e-11 3 2.379489080032868e+00 2.379489080029006e+00 3.86269e-12 4.81970e-12 ----------------------------------------------------------------------------------------------------- 22 Rb 1 6.425635891273967e+00 6.425635891271644e+00 2.32347e-12 1.02220e-11 2 3.500207164300293e+00 3.500207164301080e+00 7.86482e-13 1.45679e-11 3 1.657084736885202e+00 1.657084736885267e+00 6.57252e-14 1.49165e-11 ----------------------------------------------------------------------------------------------------- 23 Rb 1 9.801608363526343e-01 9.801608363521361e-01 4.98157e-13 1.99840e-13 2 -1.159817062718204e+00 -1.159817062716328e+00 1.87650e-12 2.75326e-11 3 1.142145421481584e+00 1.142145421482820e+00 1.23568e-12 1.58096e-11 ----------------------------------------------------------------------------------------------------- 24 Rb 1 -1.177219737596055e+00 -1.177219737596720e+00 6.65468e-13 5.21361e-12 2 1.972557292790187e-01 1.972557292794525e-01 4.33875e-13 1.90624e-11 3 1.191551888098860e+00 1.191551888099488e+00 6.28164e-13 2.67208e-12 ----------------------------------------------------------------------------------------------------- 25 Rb 1 -2.766624444633762e+00 -2.766624444629785e+00 3.97682e-12 7.76890e-12 2 1.809639848071977e+00 1.809639848070627e+00 1.35003e-12 9.29834e-12 3 -1.560267737774649e+00 -1.560267737773703e+00 9.45466e-13 2.21838e-11 ----------------------------------------------------------------------------------------------------- 26 Rb 1 4.189856376510146e+00 4.189856376509194e+00 9.52127e-13 1.20446e-11 2 -3.245428874321895e-01 -3.245428874323234e-01 1.33893e-13 3.38950e-11 3 2.410480575403082e+00 2.410480575402963e+00 1.19460e-13 1.02438e-11 ----------------------------------------------------------------------------------------------------- 27 Rb 1 3.162298346411522e+00 3.162298346411055e+00 4.67182e-13 1.28790e-11 2 1.445375192671476e+00 1.445375192671653e+00 1.77414e-13 7.56706e-12 3 6.989774679370554e-01 6.989774679356952e-01 1.36025e-12 7.09754e-12 ----------------------------------------------------------------------------------------------------- 28 Rb 1 -7.456698161499533e-01 -7.456698161480382e-01 1.91513e-12 1.24764e-11 2 8.265217757495699e-02 8.265217757417422e-02 7.82777e-13 6.12362e-12 3 6.840636576660355e-01 6.840636576659260e-01 1.09468e-13 1.19867e-11 ----------------------------------------------------------------------------------------------------- 29 Rb 1 -1.210250556724667e+00 -1.210250556723440e+00 1.22635e-12 1.61935e-11 2 8.605934387029156e-01 8.605934387041652e-01 1.24956e-12 1.78927e-11 3 3.323257676669482e+00 3.323257676669204e+00 2.78444e-13 1.19864e-11 ----------------------------------------------------------------------------------------------------- 30 Rb 1 5.883739229482396e+00 5.883739229482737e+00 3.41061e-13 2.27489e-11 2 1.356587129804758e+00 1.356587129807205e+00 2.44649e-12 1.13582e-11 3 5.268697505482776e+00 5.268697505482086e+00 6.90115e-13 3.95239e-12 ----------------------------------------------------------------------------------------------------- 31 Rb 1 1.799899524224972e+00 1.799899524223357e+00 1.61582e-12 2.51412e-11 2 -1.890339520648685e+00 -1.890339520650080e+00 1.39511e-12 2.84306e-12 3 -3.311946670501920e-01 -3.311946670485508e-01 1.64119e-12 1.37145e-11 ----------------------------------------------------------------------------------------------------- 32 Rb 1 -2.845841087904698e+00 -2.845841087904831e+00 1.32339e-13 3.82183e-12 2 1.552322543299165e+00 1.552322543298181e+00 9.84546e-13 4.47287e-12 3 -7.396493912547830e-02 -7.396493912712952e-02 1.65122e-12 4.84075e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 9.05690e-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 = 4.15328407288 | (Configuration in file "config-Re.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Re 1 -1.474838748852422e+00 -1.474838748851542e+00 8.80185e-13 2.31914e-11 2 -1.219966088355726e+01 -1.219966088355340e+01 3.85825e-12 1.07061e-11 3 -1.425603089638661e+01 -1.425603089638381e+01 2.80131e-12 2.00178e-11 ----------------------------------------------------------------------------------------------------- 2 Re 1 1.155773052372093e+02 1.155773052372088e+02 5.11591e-13 3.95346e-11 2 -1.890068638312809e+01 -1.890068638313243e+01 4.34497e-12 1.44382e-11 3 -8.386301030853926e+01 -8.386301030853480e+01 4.46221e-12 2.33911e-11 ----------------------------------------------------------------------------------------------------- 3 Re 1 4.219149447407462e+01 4.219149447407709e+01 2.46558e-12 2.52243e-11 2 -4.976078487547025e+01 -4.976078487547313e+01 2.87770e-12 2.84572e-11 3 8.874398922654205e+00 8.874398922657468e+00 3.26317e-12 4.74980e-11 ----------------------------------------------------------------------------------------------------- 4 Re 1 -1.220701983846363e+02 -1.220701983846620e+02 2.56790e-11 9.70175e-11 2 4.355872298396132e+01 4.355872298396013e+01 1.19371e-12 8.26361e-12 3 9.925888240278888e+01 9.925888240282745e+01 3.85683e-11 1.00911e-10 ----------------------------------------------------------------------------------------------------- 5 Re 1 -1.281588435784257e+01 -1.281588435783707e+01 5.49960e-12 3.01874e-11 2 1.946876336616957e+00 1.946876336620230e+00 3.27249e-12 5.51921e-11 3 -1.705708158203159e+01 -1.705708158203852e+01 6.92779e-12 3.61524e-11 ----------------------------------------------------------------------------------------------------- 6 Re 1 4.581335101736026e+01 4.581335101735272e+01 7.53886e-12 4.12541e-11 2 -5.255286368357223e+01 -5.255286368357186e+01 3.69482e-13 3.15055e-11 3 -3.339571471215152e+01 -3.339571471215215e+01 6.32383e-13 8.27214e-11 ----------------------------------------------------------------------------------------------------- 7 Re 1 2.848178589194551e+01 2.848178589194476e+01 7.53175e-13 6.41549e-11 2 -2.357172814615673e+01 -2.357172814613925e+01 1.74794e-11 6.13873e-11 3 -2.788957093610579e+01 -2.788957093609866e+01 7.13740e-12 5.47118e-11 ----------------------------------------------------------------------------------------------------- 8 Re 1 -3.394795439050712e+01 -3.394795439050478e+01 2.33769e-12 2.84643e-11 2 -4.382926737250525e+01 -4.382926737252045e+01 1.51985e-11 3.21165e-11 3 3.495110755679185e+01 3.495110755680499e+01 1.31450e-11 1.07917e-10 ----------------------------------------------------------------------------------------------------- 9 Re 1 -3.926443744824707e+01 -3.926443744825751e+01 1.04450e-11 1.06596e-10 2 3.211349276749638e+01 3.211349276750435e+01 7.97229e-12 9.96963e-11 3 -4.816850393706196e+00 -4.816850393706601e+00 4.05009e-13 7.31886e-11 ----------------------------------------------------------------------------------------------------- 10 Re 1 6.045995665713299e+00 6.045995665701002e+00 1.22968e-11 4.50120e-11 2 2.789217688870970e+01 2.789217688872845e+01 1.87512e-11 1.06038e-10 3 -2.824995092479060e+01 -2.824995092478444e+01 6.16041e-12 1.52163e-11 ----------------------------------------------------------------------------------------------------- 11 Re 1 -5.414894816966682e+00 -5.414894816969368e+00 2.68585e-12 6.89786e-11 2 -2.849881047735445e+01 -2.849881047737081e+01 1.63567e-11 1.08741e-10 3 3.809272693770908e+01 3.809272693770573e+01 3.35376e-12 6.03464e-11 ----------------------------------------------------------------------------------------------------- 12 Re 1 -1.100505420283893e+01 -1.100505420284185e+01 2.92211e-12 4.20837e-11 2 2.278505647442876e+01 2.278505647442912e+01 3.58824e-13 5.68221e-11 3 -3.032711212858822e+01 -3.032711212858598e+01 2.24532e-12 1.54305e-10 ----------------------------------------------------------------------------------------------------- 13 Re 1 -4.164454076181281e+01 -4.164454076181205e+01 7.60281e-13 8.07105e-11 2 5.291894481889307e+01 5.291894481892150e+01 2.84288e-11 1.02879e-10 3 -4.261141217996342e+01 -4.261141217996250e+01 9.16600e-13 6.69971e-11 ----------------------------------------------------------------------------------------------------- 14 Re 1 4.591574501413373e+00 4.591574501427343e+00 1.39702e-11 1.48981e-10 2 -2.340746730617116e+00 -2.340746730617266e+00 1.50102e-13 6.51559e-11 3 -1.244606942749871e+00 -1.244606942746885e+00 2.98650e-12 2.95526e-11 ----------------------------------------------------------------------------------------------------- 15 Re 1 2.795362826439828e+01 2.795362826440816e+01 9.88010e-12 1.09889e-10 2 3.266925141459316e+01 3.266925141461173e+01 1.85665e-11 4.34994e-11 3 3.398712076004918e+01 3.398712076005136e+01 2.18137e-12 5.00080e-11 ----------------------------------------------------------------------------------------------------- 16 Re 1 -4.620766919149744e+00 -4.620766919146115e+00 3.62821e-12 3.60309e-10 * 2 1.298261905546224e+00 1.298261905538383e+00 7.84039e-12 1.18010e-10 3 1.292783476777785e+01 1.292783476774142e+01 3.64313e-11 2.15127e-10 ----------------------------------------------------------------------------------------------------- 17 Re 1 2.001709859891188e+00 2.001709859876792e+00 1.43956e-11 1.33736e-10 2 -3.803716765006198e+01 -3.803716765005068e+01 1.13047e-11 1.75099e-10 3 -4.854184415924015e+01 -4.854184415917170e+01 6.84466e-11 8.44693e-11 ----------------------------------------------------------------------------------------------------- 18 Re 1 -3.979105632385629e+01 -3.979105632383580e+01 2.04849e-11 3.91225e-11 2 -4.653669532562201e+01 -4.653669532564536e+01 2.33484e-11 3.94991e-11 3 -1.122423594214482e+01 -1.122423594216818e+01 2.33609e-11 3.30687e-11 ----------------------------------------------------------------------------------------------------- 19 Re 1 -6.899892144288808e+01 -6.899892144287625e+01 1.18234e-11 8.90878e-11 2 -4.298335674010662e+01 -4.298335674012372e+01 1.71028e-11 5.15996e-11 3 4.487403730678059e+01 4.487403730681142e+01 3.08233e-11 1.08770e-10 ----------------------------------------------------------------------------------------------------- 20 Re 1 8.749012203185524e-04 8.749012074337658e-04 1.28848e-11 2.00630e-10 2 5.651899039472323e+01 5.651899039471353e+01 9.69180e-12 7.22906e-11 3 3.297687447959387e+01 3.297687447958734e+01 6.53699e-12 2.79627e-10 ----------------------------------------------------------------------------------------------------- 21 Re 1 2.151958338990378e+01 2.151958338991626e+01 1.24807e-11 5.90887e-11 2 -2.883373515546263e+01 -2.883373515542650e+01 3.61347e-11 2.10878e-10 3 -3.960191219945070e+01 -3.960191219947215e+01 2.14513e-11 2.25313e-10 ----------------------------------------------------------------------------------------------------- 22 Re 1 1.163265806253860e+01 1.163265806253874e+01 1.43885e-13 7.91633e-11 2 6.713326086603421e+01 6.713326086605250e+01 1.82894e-11 7.40812e-11 3 -2.340488431173194e+01 -2.340488431172881e+01 3.12639e-12 1.99352e-09 * ----------------------------------------------------------------------------------------------------- 23 Re 1 1.032415067852651e+01 1.032415067851878e+01 7.72182e-12 1.02315e-10 2 -4.040672603332194e+01 -4.040672603331854e+01 3.39639e-12 2.71363e-10 3 3.199560293112275e+01 3.199560293112626e+01 3.51363e-12 7.07772e-11 ----------------------------------------------------------------------------------------------------- 24 Re 1 2.909013425072837e+01 2.909013425072838e+01 1.06581e-14 7.58789e-11 2 8.033220737839503e+01 8.033220737839547e+01 4.40536e-13 1.50791e-10 3 3.978913828203890e+01 3.978913828205553e+01 1.66338e-11 6.07514e-12 ----------------------------------------------------------------------------------------------------- 25 Re 1 -5.315881457880213e+01 -5.315881457878491e+01 1.72236e-11 1.94674e-10 2 -6.328709398452747e+01 -6.328709398452687e+01 5.96856e-13 9.40688e-11 3 1.893506152714121e+01 1.893506152711808e+01 2.31282e-11 1.42403e-10 ----------------------------------------------------------------------------------------------------- 26 Re 1 6.930690304782215e+01 6.930690304778625e+01 3.58966e-11 7.45217e-11 2 6.614820601980703e+01 6.614820601980483e+01 2.20268e-12 8.29630e-11 3 -2.348538995657321e+01 -2.348538995663976e+01 6.65494e-11 7.57900e-11 ----------------------------------------------------------------------------------------------------- 27 Re 1 -6.261126415268805e+01 -6.261126415268865e+01 5.96856e-13 1.24501e-10 2 -2.976204239949172e+01 -2.976204239947337e+01 1.83462e-11 3.32250e-11 3 7.867026015654623e+01 7.867026015652432e+01 2.19131e-11 3.40350e-11 ----------------------------------------------------------------------------------------------------- 28 Re 1 -1.834548591552003e+01 -1.834548591558850e+01 6.84715e-11 1.44297e-10 2 -1.355034486524997e+00 -1.355034486567423e+00 4.24261e-11 1.19031e-10 3 1.866003559862034e+01 1.866003559863450e+01 1.41682e-11 4.41851e-11 ----------------------------------------------------------------------------------------------------- 29 Re 1 9.560943422044706e+01 9.560943422049031e+01 4.32578e-11 6.60378e-11 2 2.517682573054119e+01 2.517682573053606e+01 5.12657e-12 1.30289e-10 3 -5.886248856797867e+01 -5.886248856798285e+01 4.17799e-12 1.11200e-10 ----------------------------------------------------------------------------------------------------- 30 Re 1 3.742667493447368e+01 3.742667493450194e+01 2.82583e-11 3.31468e-11 2 1.845089915191557e+01 1.845089915192693e+01 1.13580e-11 5.44595e-11 3 -7.025806011351061e+01 -7.025806011352627e+01 1.56604e-11 4.05009e-11 ----------------------------------------------------------------------------------------------------- 31 Re 1 2.246539034905046e+01 2.246539034903327e+01 1.71880e-11 3.18288e-11 2 -5.548828116791599e+01 -5.548828116789429e+01 2.17000e-11 2.46843e-11 3 2.003734675726527e+01 2.003734675727810e+01 1.28360e-11 7.42588e-11 ----------------------------------------------------------------------------------------------------- 32 Re 1 -5.486853630210855e+01 -5.486853630208688e+01 2.16716e-11 5.51523e-11 2 4.940150836373490e+01 4.940150836376123e+01 2.63327e-11 9.98952e-11 3 4.505972786876296e+01 4.505972786876733e+01 4.36984e-12 1.28999e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.47271e-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 = 4.31831932068 | (Configuration in file "config-Rf.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rf 1 -1.347941411642151e+01 -1.347941411642185e+01 3.42837e-13 5.14220e-11 2 -7.424082095579808e+00 -7.424082095581749e+00 1.94067e-12 4.63958e-11 3 -5.060232130687492e-01 -5.060232130818121e-01 1.30629e-11 4.36684e-11 ----------------------------------------------------------------------------------------------------- 2 Rf 1 -7.416555629881638e+00 -7.416555629882421e+00 7.82485e-13 6.08589e-11 2 1.856694475164414e+01 1.856694475164457e+01 4.36984e-13 3.06244e-11 3 2.292664383642262e+00 2.292664383641107e+00 1.15508e-12 4.60894e-11 ----------------------------------------------------------------------------------------------------- 3 Rf 1 4.364652550507461e+01 4.364652550507593e+01 1.32161e-12 1.55964e-11 2 -4.855508844980827e+01 -4.855508844981226e+01 3.98614e-12 1.49498e-11 3 -6.417184021833273e+01 -6.417184021834771e+01 1.49782e-11 1.67546e-11 ----------------------------------------------------------------------------------------------------- 4 Rf 1 -1.644310662805530e+01 -1.644310662805580e+01 4.97380e-13 3.59570e-11 2 -1.808571103307782e+01 -1.808571103308083e+01 3.01270e-12 6.70326e-11 3 -9.606896628418690e+01 -9.606896628418163e+01 5.27223e-12 1.70672e-11 ----------------------------------------------------------------------------------------------------- 5 Rf 1 -2.052658257272848e+01 -2.052658257274105e+01 1.25766e-11 3.18714e-11 2 -1.351160527520656e+01 -1.351160527521179e+01 5.23137e-12 1.84919e-12 3 -2.013107267032336e+01 -2.013107267031764e+01 5.71276e-12 9.38272e-12 ----------------------------------------------------------------------------------------------------- 6 Rf 1 8.151352819428629e+01 8.151352819427457e+01 1.17240e-11 4.40536e-12 2 7.110092633073180e+01 7.110092633072080e+01 1.09992e-11 4.77769e-11 3 -1.301841104642863e+02 -1.301841104642823e+02 4.00746e-12 8.58904e-11 ----------------------------------------------------------------------------------------------------- 7 Rf 1 3.305087553359733e+01 3.305087553360067e+01 3.33955e-12 7.31148e-12 2 -9.230552284141523e+01 -9.230552284140641e+01 8.81073e-12 3.88809e-11 3 8.520711048367882e+01 8.520711048368621e+01 7.38964e-12 7.32570e-11 ----------------------------------------------------------------------------------------------------- 8 Rf 1 -9.330293483576089e+01 -9.330293483575851e+01 2.38742e-12 1.52056e-11 2 4.290729311956802e+00 4.290729311959700e+00 2.89813e-12 6.94822e-12 3 9.551418488619709e+01 9.551418488618772e+01 9.36495e-12 3.75024e-11 ----------------------------------------------------------------------------------------------------- 9 Rf 1 -5.304303197457735e+01 -5.304303197457929e+01 1.93268e-12 3.58042e-11 2 -5.436347930972487e+01 -5.436347930972196e+01 2.91323e-12 5.49889e-11 3 -1.928896646790133e+01 -1.928896646789750e+01 3.82627e-12 5.78808e-11 ----------------------------------------------------------------------------------------------------- 10 Rf 1 4.164962112440334e+01 4.164962112440810e+01 4.76064e-12 1.96323e-11 2 4.252265023865103e+01 4.252265023866487e+01 1.38414e-11 2.01013e-11 3 -7.727532267632955e+00 -7.727532267621323e+00 1.16316e-11 7.74749e-11 ----------------------------------------------------------------------------------------------------- 11 Rf 1 1.415947069688928e+02 1.415947069688863e+02 6.50857e-12 2.64322e-11 2 -1.010624727125258e+02 -1.010624727125265e+02 7.53175e-13 7.81739e-11 3 -1.655668739019706e+01 -1.655668739021613e+01 1.90710e-11 5.02993e-11 ----------------------------------------------------------------------------------------------------- 12 Rf 1 -1.114295429790109e+02 -1.114295429790023e+02 8.56915e-12 7.01164e-11 2 1.445669540217971e+02 1.445669540218057e+02 8.64020e-12 5.40865e-11 3 -2.157404686548295e+01 -2.157404686547518e+01 7.77334e-12 7.58789e-11 ----------------------------------------------------------------------------------------------------- 13 Rf 1 2.612071312644104e+00 2.612071312639609e+00 4.49507e-12 4.98992e-11 2 2.258951967727302e+01 2.258951967727852e+01 5.49960e-12 1.89289e-11 3 -1.762453509193622e+01 -1.762453509193059e+01 5.62750e-12 1.65215e-10 ----------------------------------------------------------------------------------------------------- 14 Rf 1 6.727686014026857e-01 6.727686014081999e-01 5.51426e-12 4.49406e-11 2 -6.779176210488771e-01 -6.779176210513986e-01 2.52154e-12 4.71696e-11 3 -1.922732967466975e+00 -1.922732967472604e+00 5.62861e-12 5.88056e-11 ----------------------------------------------------------------------------------------------------- 15 Rf 1 6.553893664813299e+01 6.553893664812075e+01 1.22355e-11 6.58673e-11 2 -3.623325427072445e+01 -3.623325427071730e+01 7.15517e-12 2.79954e-12 3 -2.554996488216869e+01 -2.554996488216653e+01 2.16716e-12 3.15872e-11 ----------------------------------------------------------------------------------------------------- 16 Rf 1 -5.352302582458532e+01 -5.352302582458773e+01 2.40874e-12 1.71667e-11 2 5.145875456624368e+01 5.145875456624523e+01 1.55609e-12 3.35518e-11 3 -2.044586000179691e+01 -2.044586000176942e+01 2.74873e-11 2.78675e-11 ----------------------------------------------------------------------------------------------------- 17 Rf 1 -4.055271304409513e+01 -4.055271304410384e+01 8.71125e-12 4.91127e-11 2 -4.916929851024455e+01 -4.916929851024467e+01 1.13687e-13 3.71614e-11 3 4.738361442879435e+01 4.738361442879890e+01 4.55458e-12 9.56391e-11 ----------------------------------------------------------------------------------------------------- 18 Rf 1 2.394516203257466e+01 2.394516203258696e+01 1.22995e-11 3.17542e-11 2 4.698821973521886e+01 4.698821973521108e+01 7.78755e-12 3.36584e-11 3 4.654978136261239e+01 4.654978136260282e+01 9.57101e-12 4.63537e-10 * ----------------------------------------------------------------------------------------------------- 19 Rf 1 2.356819302876815e+00 2.356819302877957e+00 1.14264e-12 2.28373e-11 2 5.188555957640323e+00 5.188555957642622e+00 2.29949e-12 1.10420e-09 * 3 -6.361583863751956e+00 -6.361583863749663e+00 2.29239e-12 5.17577e-11 ----------------------------------------------------------------------------------------------------- 20 Rf 1 4.534287983648246e+00 4.534287983650062e+00 1.81544e-12 7.67493e-11 2 1.938454881699510e+01 1.938454881699147e+01 3.62732e-12 9.75078e-11 3 1.569540034373203e+01 1.569540034373989e+01 7.86926e-12 2.92612e-10 * ----------------------------------------------------------------------------------------------------- 21 Rf 1 -5.101363306417345e+01 -5.101363306416665e+01 6.79279e-12 4.01386e-11 2 -4.501581615619394e+01 -4.501581615619623e+01 2.29505e-12 1.28964e-10 3 -3.953868772168184e+01 -3.953868772168624e+01 4.40536e-12 2.45066e-11 ----------------------------------------------------------------------------------------------------- 22 Rf 1 4.323499274010766e+01 4.323499274011197e+01 4.31299e-12 7.92113e-11 2 4.159870587881665e+01 4.159870587880085e+01 1.57954e-11 8.60965e-11 3 -3.635699057796000e+01 -3.635699057796082e+01 8.17124e-13 2.06128e-11 ----------------------------------------------------------------------------------------------------- 23 Rf 1 2.707850600261548e+01 2.707850600261785e+01 2.37677e-12 5.96749e-11 2 -2.042462256149363e+01 -2.042462256149554e+01 1.90425e-12 3.82876e-11 3 3.416823904275282e+01 3.416823904274808e+01 4.73932e-12 3.34950e-11 ----------------------------------------------------------------------------------------------------- 24 Rf 1 -3.011042850500406e+01 -3.011042850500846e+01 4.40536e-12 9.54898e-11 2 -1.339120943239775e+01 -1.339120943239412e+01 3.63620e-12 5.23972e-11 3 3.822478538185111e+01 3.822478538186099e+01 9.87654e-12 4.77556e-11 ----------------------------------------------------------------------------------------------------- 25 Rf 1 -1.758273090553164e+01 -1.758273090558257e+01 5.09353e-11 7.42943e-11 2 1.557344096819845e+01 1.557344096819454e+01 3.90088e-12 9.64029e-12 3 1.073710396905946e+02 1.073710396905993e+02 4.76064e-12 3.12497e-11 ----------------------------------------------------------------------------------------------------- 26 Rf 1 2.858297424562781e+01 2.858297424562916e+01 1.35358e-12 1.00354e-10 2 3.885098255340295e+00 3.885098255336799e+00 3.49587e-12 2.30775e-11 3 -1.047724992560855e+01 -1.047724992559743e+01 1.11164e-11 1.95772e-11 ----------------------------------------------------------------------------------------------------- 27 Rf 1 -2.774253783808097e+01 -2.774253783807590e+01 5.06617e-12 8.47713e-11 2 3.307986242244169e+00 3.307986242241092e+00 3.07754e-12 2.06390e-11 3 -5.760475484500599e-01 -5.760475484421107e-01 7.94920e-12 2.44451e-11 ----------------------------------------------------------------------------------------------------- 28 Rf 1 -1.443882929428682e+01 -1.443882929428918e+01 2.36255e-12 3.47224e-11 2 -4.146142548473354e+00 -4.146142548468437e+00 4.91696e-12 8.65530e-12 3 1.288872965688993e+01 1.288872965689436e+01 4.43201e-12 4.79332e-11 ----------------------------------------------------------------------------------------------------- 29 Rf 1 -4.433085598538919e+01 -4.433085598541475e+01 2.55653e-11 6.93987e-11 2 -1.857325582851826e+01 -1.857325582852072e+01 2.46203e-12 5.03491e-11 3 1.801647316219359e+01 1.801647316220335e+01 9.76286e-12 3.64864e-11 ----------------------------------------------------------------------------------------------------- 30 Rf 1 8.475508458799350e+00 8.475508458797014e+00 2.33591e-12 6.93134e-11 2 2.261494925639354e+01 2.261494925639876e+01 5.22604e-12 3.44175e-09 * 3 -6.769669596722996e+00 -6.769669596724595e+00 1.59961e-12 7.71951e-11 ----------------------------------------------------------------------------------------------------- 31 Rf 1 3.353889509190326e+01 3.353889509190723e+01 3.96483e-12 5.48610e-11 2 3.991427204596219e+00 3.991427204594520e+00 1.69864e-12 3.94764e-11 3 3.145282004106269e+01 3.145282004105110e+01 1.15925e-11 5.06262e-12 ----------------------------------------------------------------------------------------------------- 32 Rf 1 1.290974345099530e+01 1.290974345100278e+01 7.48734e-12 3.02833e-11 2 5.310067432692047e+00 5.310067432676677e+00 1.53699e-11 1.58966e-11 3 7.067725154954865e+00 7.067725154962348e+00 7.48290e-12 1.60556e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 2.58148e-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 = Rg | a0 = 3.32812595367 | (Configuration in file "config-Rg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rg 1 -6.688051989216586e+01 -6.688051989216493e+01 9.37916e-13 1.50067e-11 2 -1.682111085664029e+01 -1.682111085663463e+01 5.65947e-12 8.74323e-12 3 -5.120467343619843e+01 -5.120467343619820e+01 2.27374e-13 1.69322e-11 ----------------------------------------------------------------------------------------------------- 2 Rg 1 -6.483134493116074e+00 -6.483134493114610e+00 1.46372e-12 3.67599e-11 2 5.339023910651751e+01 5.339023910651509e+01 2.41585e-12 3.88312e-11 3 -4.429192350780810e+01 -4.429192350780472e+01 3.38218e-12 4.02309e-11 ----------------------------------------------------------------------------------------------------- 3 Rg 1 8.775896673944422e+01 8.775896673944767e+01 3.45324e-12 4.05009e-12 2 -3.699956327969338e+01 -3.699956327968955e+01 3.82983e-12 2.37463e-11 3 4.565329947244851e+01 4.565329947244873e+01 2.20268e-13 1.58948e-11 ----------------------------------------------------------------------------------------------------- 4 Rg 1 -2.902402509505851e+01 -2.902402509505712e+01 1.38201e-12 1.71347e-11 2 9.272579654628547e+01 9.272579654628551e+01 4.26326e-14 6.97753e-11 3 -8.147782069498142e+01 -8.147782069498153e+01 1.13687e-13 8.56915e-12 ----------------------------------------------------------------------------------------------------- 5 Rg 1 -7.618068534006791e+01 -7.618068534005577e+01 1.21361e-11 5.27223e-12 2 -7.727289985011726e+01 -7.727289985011956e+01 2.30216e-12 3.60245e-11 3 -5.257048427393916e+01 -5.257048427394182e+01 2.66454e-12 1.25908e-11 ----------------------------------------------------------------------------------------------------- 6 Rg 1 6.343279766589495e+01 6.343279766589319e+01 1.76215e-12 1.11285e-10 2 3.572536233907842e+01 3.572536233908180e+01 3.38929e-12 6.33804e-12 3 -1.215528037743263e+01 -1.215528037743758e+01 4.94893e-12 8.50520e-12 ----------------------------------------------------------------------------------------------------- 7 Rg 1 1.310334805701738e+02 1.310334805701829e+02 9.12337e-12 9.04947e-11 2 4.808331037162481e+00 4.808331037162850e+00 3.68594e-13 4.74447e-11 3 -2.965438756732938e+01 -2.965438756733144e+01 2.06057e-12 2.44640e-11 ----------------------------------------------------------------------------------------------------- 8 Rg 1 1.308561180393105e+02 1.308561180393051e+02 5.37170e-12 7.46354e-11 2 -1.120289881284418e+02 -1.120289881284414e+02 3.83693e-13 2.38458e-11 3 1.879268287932371e+01 1.879268287932947e+01 5.75184e-12 3.09015e-11 ----------------------------------------------------------------------------------------------------- 9 Rg 1 -8.369748737531486e+00 -8.369748737530474e+00 1.01252e-12 1.01270e-11 2 -3.323300607464014e+01 -3.323300607463162e+01 8.51230e-12 6.11777e-12 3 -6.425644003124121e+00 -6.425644003124050e+00 7.10543e-14 2.15765e-11 ----------------------------------------------------------------------------------------------------- 10 Rg 1 2.746132573582051e+01 2.746132573582285e+01 2.34124e-12 1.02069e-11 2 1.159278310607900e+01 1.159278310607659e+01 2.40874e-12 4.31442e-11 3 -2.335957226780064e+01 -2.335957226779591e+01 4.73577e-12 1.73976e-11 ----------------------------------------------------------------------------------------------------- 11 Rg 1 -1.677450842895777e+02 -1.677450842895757e+02 2.04636e-12 4.44516e-11 2 1.337472891867179e+02 1.337472891867191e+02 1.25056e-12 2.15152e-11 3 -6.574146108628038e+01 -6.574146108628477e+01 4.39115e-12 1.69820e-11 ----------------------------------------------------------------------------------------------------- 12 Rg 1 -1.630960191441562e+01 -1.630960191441496e+01 6.64357e-13 4.55103e-12 2 1.007453185515411e+01 1.007453185515627e+01 2.15827e-12 1.42890e-11 3 3.023987680705092e+01 3.023987680704546e+01 5.45697e-12 5.67013e-12 ----------------------------------------------------------------------------------------------------- 13 Rg 1 -7.466933718230594e+01 -7.466933718230126e+01 4.67537e-12 6.07230e-11 2 -2.265899146325985e+01 -2.265899146325522e+01 4.62563e-12 7.39675e-12 3 -1.186144388068447e+01 -1.186144388068289e+01 1.57385e-12 1.52802e-11 ----------------------------------------------------------------------------------------------------- 14 Rg 1 4.424186787918069e+01 4.424186787917718e+01 3.51008e-12 7.40030e-11 2 4.968514874886716e+01 4.968514874886725e+01 8.52651e-14 3.01412e-11 3 -9.012826249434347e+00 -9.012826249432555e+00 1.79234e-12 3.44720e-11 ----------------------------------------------------------------------------------------------------- 15 Rg 1 3.220884851541707e+00 3.220884851543302e+00 1.59472e-12 2.01701e-11 2 -7.862085662130796e+00 -7.862085662132275e+00 1.47882e-12 8.32046e-12 3 2.415189559669729e+01 2.415189559669779e+01 4.97380e-13 2.87947e-11 ----------------------------------------------------------------------------------------------------- 16 Rg 1 5.926125966587578e+00 5.926125966587810e+00 2.31815e-13 4.31086e-11 2 1.430247592719561e+00 1.430247592724289e+00 4.72866e-12 1.40135e-11 3 2.001728861515899e+01 2.001728861515978e+01 7.88702e-13 8.24230e-12 ----------------------------------------------------------------------------------------------------- 17 Rg 1 -3.377243999117568e+01 -3.377243999117667e+01 9.87654e-13 9.21219e-11 2 -9.698909980570124e+01 -9.698909980569877e+01 2.47269e-12 3.76161e-10 * 3 9.553033344362353e+01 9.553033344361889e+01 4.64695e-12 3.46887e-11 ----------------------------------------------------------------------------------------------------- 18 Rg 1 1.327327227532841e+02 1.327327227532788e+02 5.31486e-12 1.03284e-10 2 -3.607745975666933e+01 -3.607745975666788e+01 1.44951e-12 7.84866e-11 3 -2.701105538304866e+02 -2.701105538304896e+02 3.01270e-12 5.21254e-11 ----------------------------------------------------------------------------------------------------- 19 Rg 1 -5.193857225474237e+00 -5.193857225471132e+00 3.10507e-12 1.90541e-11 2 -1.251844438025789e+01 -1.251844438027451e+01 1.66267e-11 2.14744e-11 3 -2.294185790998322e-01 -2.294185790980099e-01 1.82224e-12 1.56899e-11 ----------------------------------------------------------------------------------------------------- 20 Rg 1 -2.041528849655273e+02 -2.041528849655221e+02 5.22959e-12 3.67777e-11 2 -1.301516948330321e+01 -1.301516948331418e+01 1.09708e-11 6.63967e-10 * 3 1.977767346836564e+02 1.977767346836349e+02 2.15152e-11 2.37122e-10 * ----------------------------------------------------------------------------------------------------- 21 Rg 1 -9.923752685274032e+01 -9.923752685272538e+01 1.49356e-11 3.33671e-11 2 -4.100026994221860e+01 -4.100026994220828e+01 1.03242e-11 4.41389e-11 3 4.186447769176991e+01 4.186447769175535e+01 1.45590e-11 1.01394e-10 ----------------------------------------------------------------------------------------------------- 22 Rg 1 1.130761579883185e+01 1.130761579883119e+01 6.60805e-13 1.59996e-11 2 2.083012854469870e+01 2.083012854469954e+01 8.45546e-13 1.80833e-12 3 -3.775855660706343e+01 -3.775855660706189e+01 1.53477e-12 2.84217e-12 ----------------------------------------------------------------------------------------------------- 23 Rg 1 7.150994661463621e+01 7.150994661462946e+01 6.75016e-12 8.27072e-11 2 -7.009335012603820e+01 -7.009335012603782e+01 3.83693e-13 5.09885e-11 3 7.027406390401192e+01 7.027406390401127e+01 6.53699e-13 1.72520e-11 ----------------------------------------------------------------------------------------------------- 24 Rg 1 2.495829649294064e+01 2.495829649293981e+01 8.31335e-13 2.28049e-11 2 5.189369875422063e+01 5.189369875421178e+01 8.85336e-12 5.83356e-11 3 5.210654683400679e+01 5.210654683399780e+01 8.98837e-12 8.51941e-11 ----------------------------------------------------------------------------------------------------- 25 Rg 1 -1.700460880086863e+01 -1.700460880086712e+01 1.51346e-12 4.43734e-12 2 1.617842489460714e+01 1.617842489460392e+01 3.21521e-12 1.70530e-11 3 -1.740521092115274e+00 -1.740521092119298e+00 4.02389e-12 1.53146e-11 ----------------------------------------------------------------------------------------------------- 26 Rg 1 -4.987102916511120e+01 -4.987102916510709e+01 4.10694e-12 1.28111e-11 2 1.041791718065637e+02 1.041791718065680e+02 4.27747e-12 2.54659e-11 3 -6.983513077968767e+01 -6.983513077968068e+01 6.99174e-12 3.11218e-11 ----------------------------------------------------------------------------------------------------- 27 Rg 1 -2.177381860420113e+02 -2.177381860420010e+02 1.02887e-11 5.76392e-11 2 -9.880442966357468e+01 -9.880442966359124e+01 1.65556e-11 1.23720e-10 3 2.365177270905408e+02 2.365177270905568e+02 1.60298e-11 6.81837e-11 ----------------------------------------------------------------------------------------------------- 28 Rg 1 -1.120595455258743e+00 -1.120595455263263e+00 4.51972e-12 1.84452e-11 2 -2.626036280400579e+00 -2.626036280405264e+00 4.68559e-12 1.59708e-11 3 2.026865324488980e+00 2.026865324489756e+00 7.76268e-13 2.60076e-11 ----------------------------------------------------------------------------------------------------- 29 Rg 1 2.465649898232205e+02 2.465649898232287e+02 8.21387e-12 2.58581e-10 * 2 -2.943434227059803e+01 -2.943434227059635e+01 1.67688e-12 1.74758e-11 3 -1.226413763023813e+02 -1.226413763023855e+02 4.23483e-12 1.37135e-11 ----------------------------------------------------------------------------------------------------- 30 Rg 1 -3.787352042607465e+00 -3.787352042603266e+00 4.19975e-12 1.46176e-11 2 -6.035970806432859e+00 -6.035970806438993e+00 6.13376e-12 6.33298e-11 3 -4.494350738725073e+00 -4.494350738720900e+00 4.17266e-12 3.76055e-12 ----------------------------------------------------------------------------------------------------- 31 Rg 1 -8.231930826498932e+00 -8.231930826497774e+00 1.15818e-12 1.04681e-11 2 1.458666986974066e+01 1.458666986974557e+01 4.90807e-12 1.95719e-11 3 1.080116453546074e+01 1.080116453546172e+01 9.80549e-13 4.37765e-11 ----------------------------------------------------------------------------------------------------- 32 Rg 1 1.047674093806455e+02 1.047674093806443e+02 1.19371e-12 5.19975e-11 2 1.126233944417056e+02 1.126233944416804e+02 2.51816e-11 5.15001e-11 3 4.881246839633367e+01 4.881246839633116e+01 2.51532e-12 8.89884e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 7.94285e-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 = 3.90573978424 | (Configuration in file "config-Rh.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rh 1 -5.440023710713169e+01 -5.440023710713274e+01 1.05160e-12 2.90328e-11 2 -3.024538619745327e+01 -3.024538619745339e+01 1.10134e-13 2.25064e-11 3 -3.331457334939559e+01 -3.331457334939323e+01 2.35900e-12 2.94804e-11 ----------------------------------------------------------------------------------------------------- 2 Rh 1 3.440646942750945e+01 3.440646942750933e+01 1.20792e-13 7.71649e-12 2 3.685192704634969e+01 3.685192704635296e+01 3.26850e-12 5.00435e-11 3 -1.622884611033542e+01 -1.622884611033690e+01 1.48503e-12 1.91562e-11 ----------------------------------------------------------------------------------------------------- 3 Rh 1 3.158061369382829e+01 3.158061369382415e+01 4.14246e-12 2.91998e-11 2 -1.134061413489835e+01 -1.134061413489440e+01 3.95595e-12 2.63212e-10 * 3 6.190573402464772e+01 6.190573402464829e+01 5.68434e-13 2.85993e-11 ----------------------------------------------------------------------------------------------------- 4 Rh 1 -2.336973285928751e+00 -2.336973285924021e+00 4.73044e-12 1.87010e-11 2 -6.781227084425731e+01 -6.781227084426170e+01 4.39115e-12 6.02114e-11 3 -7.064106006852661e+01 -7.064106006852491e+01 1.70530e-12 6.52278e-12 ----------------------------------------------------------------------------------------------------- 5 Rh 1 -1.760768594601774e+01 -1.760768594603188e+01 1.41469e-11 1.83000e-11 2 -8.261580432277411e+00 -8.261580432279247e+00 1.83675e-12 7.83018e-12 3 -2.772291563206026e+01 -2.772291563205356e+01 6.70752e-12 3.79075e-11 ----------------------------------------------------------------------------------------------------- 6 Rh 1 9.763790647875608e+00 9.763790647869953e+00 5.65414e-12 2.81055e-11 2 -2.216999638885437e+01 -2.216999638885919e+01 4.81748e-12 7.04858e-12 3 -5.117384952225987e+01 -5.117384952226035e+01 4.83169e-13 2.43787e-11 ----------------------------------------------------------------------------------------------------- 7 Rh 1 1.834160376607350e+01 1.834160376607712e+01 3.62377e-12 5.06120e-11 2 -9.874612600429998e+00 -9.874612600436206e+00 6.20837e-12 5.86535e-11 3 2.916029629793200e+01 2.916029629792591e+01 6.08580e-12 3.85683e-11 ----------------------------------------------------------------------------------------------------- 8 Rh 1 -1.957743602214062e+01 -1.957743602216302e+01 2.23963e-11 8.36664e-12 2 -1.227894925332434e+00 -1.227894925340913e+00 8.47922e-12 3.58553e-11 3 2.206334782424820e+01 2.206334782424360e+01 4.60076e-12 5.07221e-11 ----------------------------------------------------------------------------------------------------- 9 Rh 1 -5.911947588241495e+01 -5.911947588241555e+01 5.96856e-13 2.17433e-10 * 2 -1.007788741727938e+01 -1.007788741726984e+01 9.54259e-12 1.98881e-11 3 -4.342125900512461e+01 -4.342125900511545e+01 9.16600e-12 2.33058e-11 ----------------------------------------------------------------------------------------------------- 10 Rh 1 2.938247533218127e+01 2.938247533217851e+01 2.75691e-12 6.88836e-11 2 3.275145953440705e+01 3.275145953441709e+01 1.00471e-11 3.26708e-11 3 -2.909696177732318e+01 -2.909696177732678e+01 3.59890e-12 1.65343e-11 ----------------------------------------------------------------------------------------------------- 11 Rh 1 4.809304489208824e+01 4.809304489208052e+01 7.72360e-12 6.29399e-11 2 -2.561820179258330e+01 -2.561820179259491e+01 1.16032e-11 1.96216e-11 3 6.189900893735747e+01 6.189900893735976e+01 2.28795e-12 6.48370e-11 ----------------------------------------------------------------------------------------------------- 12 Rh 1 -1.544562605336752e+01 -1.544562605336716e+01 3.55271e-13 2.19789e-11 2 -1.928712630627377e-01 -1.928712630523273e-01 1.04105e-11 4.27475e-11 3 2.044179923293321e+01 2.044179923293625e+01 3.03402e-12 1.96110e-11 ----------------------------------------------------------------------------------------------------- 13 Rh 1 -1.690276451391431e+01 -1.690276451390775e+01 6.55120e-12 1.50955e-11 2 -7.069872533365940e+01 -7.069872533365204e+01 7.36122e-12 7.84723e-11 3 -8.904704149322366e+01 -8.904704149322357e+01 8.52651e-14 2.95728e-11 ----------------------------------------------------------------------------------------------------- 14 Rh 1 1.864427535696099e+01 1.864427535695529e+01 5.69500e-12 3.17470e-11 2 3.630257831314268e+00 3.630257831310366e+00 3.90221e-12 1.25779e-11 3 -1.289341523729739e+01 -1.289341523729535e+01 2.04281e-12 4.79847e-11 ----------------------------------------------------------------------------------------------------- 15 Rh 1 1.467150350552699e+01 1.467150350553658e+01 9.59410e-12 2.53664e-11 2 3.276690934069435e+01 3.276690934068899e+01 5.35749e-12 9.37206e-12 3 4.969236630437596e+01 4.969236630437117e+01 4.78906e-12 3.76801e-11 ----------------------------------------------------------------------------------------------------- 16 Rh 1 -1.956927766823435e+01 -1.956927766823329e+01 1.05160e-12 1.17346e-11 2 7.606493203084841e+01 7.606493203084928e+01 8.66862e-13 3.44755e-11 3 9.434907466200886e+01 9.434907466199937e+01 9.49285e-12 2.07194e-11 ----------------------------------------------------------------------------------------------------- 17 Rh 1 -9.218030401250878e+00 -9.218030401268198e+00 1.73195e-11 2.51212e-11 2 -2.829135377939846e+01 -2.829135377940580e+01 7.33635e-12 1.48454e-10 3 -4.161281916072782e+01 -4.161281916073620e+01 8.37730e-12 2.30784e-11 ----------------------------------------------------------------------------------------------------- 18 Rh 1 -7.525061397074195e+01 -7.525061397075035e+01 8.39862e-12 3.39497e-11 2 -1.402877405465319e+02 -1.402877405465255e+02 6.45173e-12 3.58682e-11 3 -1.041393081287998e+02 -1.041393081288056e+02 5.86908e-12 2.92886e-11 ----------------------------------------------------------------------------------------------------- 19 Rh 1 -1.431022337100813e+01 -1.431022337101236e+01 4.23483e-12 1.39231e-11 2 -1.288024677799753e+01 -1.288024677800033e+01 2.80487e-12 2.79510e-11 3 2.979128678017737e+01 2.979128678017172e+01 5.64881e-12 1.21556e-10 ----------------------------------------------------------------------------------------------------- 20 Rh 1 -1.158721493709217e+01 -1.158721493708556e+01 6.61160e-12 5.91793e-11 2 3.504258429282941e+01 3.504258429281438e+01 1.50351e-11 3.11076e-11 3 4.070901402856358e+01 4.070901402856892e+01 5.33618e-12 2.21192e-11 ----------------------------------------------------------------------------------------------------- 21 Rh 1 1.521534248005098e+01 1.521534248005827e+01 7.28662e-12 2.92228e-11 2 -3.243889145490228e+01 -3.243889145490250e+01 2.20268e-13 5.63887e-11 3 -5.416802361177458e+01 -5.416802361177491e+01 3.33955e-13 2.07905e-11 ----------------------------------------------------------------------------------------------------- 22 Rh 1 2.360413518928718e+01 2.360413518928068e+01 6.50147e-12 2.45528e-11 2 2.086423282653060e+01 2.086423282652429e+01 6.30251e-12 2.41904e-11 3 -2.774514670443430e+01 -2.774514670442809e+01 6.20304e-12 5.50813e-11 ----------------------------------------------------------------------------------------------------- 23 Rh 1 1.680634194286383e+00 1.680634194291530e+00 5.14633e-12 1.51363e-11 2 -8.062009819926068e+00 -8.062009819928509e+00 2.44071e-12 2.23023e-10 * 3 7.369039264217935e+00 7.369039264224954e+00 7.01839e-12 1.57195e-10 ----------------------------------------------------------------------------------------------------- 24 Rh 1 8.269110010632229e+00 8.269110010633447e+00 1.21858e-12 4.31442e-11 2 1.782748090048630e+01 1.782748090048437e+01 1.92557e-12 2.17071e-11 3 5.043054299078585e+01 5.043054299079109e+01 5.24381e-12 4.60076e-11 ----------------------------------------------------------------------------------------------------- 25 Rh 1 -4.286258142950553e-02 -4.286258143747798e-02 7.97246e-12 3.08799e-11 2 7.615169930026801e+01 7.615169930029109e+01 2.30784e-11 7.82450e-11 3 7.569324846454286e+01 7.569324846453146e+01 1.13971e-11 6.08509e-11 ----------------------------------------------------------------------------------------------------- 26 Rh 1 -2.381716757261268e+01 -2.381716757261238e+01 2.91323e-13 3.84723e-11 2 3.950383755394644e+00 3.950383755396154e+00 1.51035e-12 2.43774e-11 3 -2.235511941378102e+01 -2.235511941379978e+01 1.87654e-11 7.41132e-11 ----------------------------------------------------------------------------------------------------- 27 Rh 1 -1.791152329665871e+01 -1.791152329666386e+01 5.15499e-12 9.46727e-11 2 8.258458061582459e+01 8.258458061581943e+01 5.15854e-12 1.83590e-10 * 3 9.172557313019686e+01 9.172557313020891e+01 1.20508e-11 2.03784e-10 * ----------------------------------------------------------------------------------------------------- 28 Rh 1 4.013489430234555e+00 4.013489430234885e+00 3.29514e-13 1.36825e-10 2 -4.427171916266369e+00 -4.427171916270594e+00 4.22506e-12 3.48148e-11 3 -3.662901745035582e+00 -3.662901745042606e+00 7.02371e-12 3.54969e-11 ----------------------------------------------------------------------------------------------------- 29 Rh 1 7.728234623607642e+01 7.728234623608071e+01 4.29168e-12 1.18291e-10 2 6.386875359084429e+01 6.386875359083648e+01 7.80886e-12 8.26077e-11 3 -2.863178104374677e+01 -2.863178104373821e+01 8.56204e-12 3.37792e-11 ----------------------------------------------------------------------------------------------------- 30 Rh 1 1.028126486808250e+01 1.028126486806190e+01 2.06057e-11 2.53166e-11 2 2.322745637582360e+01 2.322745637583427e+01 1.06724e-11 3.14024e-11 3 -3.601915041208026e+01 -3.601915041206234e+01 1.79270e-11 8.36806e-11 ----------------------------------------------------------------------------------------------------- 31 Rh 1 1.454614352654689e+01 1.454614352654587e+01 1.02496e-12 2.80682e-11 2 -3.205550455736986e+01 -3.205550455737773e+01 7.87281e-12 1.42251e-11 3 2.091629890375740e+01 2.091629890375294e+01 4.46576e-12 3.27720e-10 * ----------------------------------------------------------------------------------------------------- 32 Rh 1 -2.679129947297568e+00 -2.679129947293317e+00 4.25082e-12 2.82432e-11 2 1.038030274086536e+01 1.038030274086845e+01 3.09086e-12 5.94618e-11 3 3.572754157018140e+01 3.572754157017137e+01 1.00329e-11 3.74740e-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 dicontinuities. Maximum error obtained for particle = 25, direction = 1: |F_model - F_numer| error = ----------------------- = 1.86000e-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 = Rn | a0 = 4.12579154968 | (Configuration in file "config-Rn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rn 1 -5.495130347800639e-01 -5.495130347800331e-01 3.07532e-14 2.73670e-13 2 -9.042001106229173e-01 -9.042001106229430e-01 2.57572e-14 7.50511e-14 3 -3.880634246551126e-01 -3.880634246552318e-01 1.19238e-13 3.00704e-13 ----------------------------------------------------------------------------------------------------- 2 Rn 1 6.564825792750560e-01 6.564825792751732e-01 1.17129e-13 2.96208e-13 2 7.021133575390458e-01 7.021133575387695e-01 2.76335e-13 4.22329e-13 3 -8.735551533684947e-02 -8.735551533691928e-02 6.98053e-14 4.16930e-13 ----------------------------------------------------------------------------------------------------- 3 Rn 1 4.421941600248876e-02 4.421941600249436e-02 5.59275e-15 1.48395e-13 2 -1.234575220864095e-01 -1.234575220863926e-01 1.69170e-14 2.31856e-13 3 1.600496703631167e-01 1.600496703631032e-01 1.34892e-14 3.33344e-14 ----------------------------------------------------------------------------------------------------- 4 Rn 1 -1.172422072138118e-01 -1.172422072138545e-01 4.26464e-14 3.69718e-13 2 4.115121685055337e-01 4.115121685055025e-01 3.11973e-14 1.10079e-13 3 3.808637753742874e-01 3.808637753743038e-01 1.64313e-14 3.66207e-13 ----------------------------------------------------------------------------------------------------- 5 Rn 1 -6.935581080704764e-01 -6.935581080703724e-01 1.03917e-13 2.36033e-13 2 6.559050956185725e-02 6.559050956172931e-02 1.27939e-13 7.83498e-13 3 -7.425996132398162e-01 -7.425996132396586e-01 1.57541e-13 5.38791e-13 ----------------------------------------------------------------------------------------------------- 6 Rn 1 2.720114060031878e-02 2.720114060036719e-02 4.84057e-14 6.65926e-14 2 -1.834576221990288e-01 -1.834576221990747e-01 4.58800e-14 1.60677e-13 3 -1.227542748609343e-01 -1.227542748609709e-01 3.66929e-14 8.50055e-12 * ----------------------------------------------------------------------------------------------------- 7 Rn 1 9.020182335844615e-01 9.020182335844799e-01 1.83187e-14 2.41918e-13 2 -3.141219707206606e-02 -3.141219707201972e-02 4.63449e-14 1.90868e-13 3 4.818040406649063e-01 4.818040406649043e-01 2.05391e-15 2.44971e-13 ----------------------------------------------------------------------------------------------------- 8 Rn 1 5.942414188160562e-01 5.942414188160492e-01 6.99441e-15 2.56239e-13 2 -4.532484142453754e-01 -4.532484142453171e-01 5.83422e-14 3.70481e-13 3 -6.554521043833181e-02 -6.554521043825896e-02 7.28445e-14 8.79019e-14 ----------------------------------------------------------------------------------------------------- 9 Rn 1 -1.209688996883545e-02 -1.209688996871232e-02 1.23132e-13 2.30847e-13 2 -4.815570521553268e-02 -4.815570521545477e-02 7.79030e-14 3.36009e-13 3 -2.397510154871424e-02 -2.397510154872911e-02 1.48700e-14 5.00072e-13 ----------------------------------------------------------------------------------------------------- 10 Rn 1 -9.352902692957510e-01 -9.352902692958116e-01 6.06182e-14 3.69038e-13 2 -1.178188630260817e-02 -1.178188630268221e-02 7.40328e-14 2.59508e-13 3 -9.700811079128048e-01 -9.700811079126925e-01 1.12244e-13 1.38067e-12 ----------------------------------------------------------------------------------------------------- 11 Rn 1 -6.509295290900969e-01 -6.509295290900905e-01 6.43929e-15 3.35842e-13 2 5.445658766346606e-01 5.445658766347093e-01 4.87388e-14 4.35985e-13 3 -2.975203801102864e-01 -2.975203801103426e-01 5.62328e-14 4.30600e-13 ----------------------------------------------------------------------------------------------------- 12 Rn 1 -2.925572170260697e-02 -2.925572170256750e-02 3.94684e-14 3.02595e-13 2 6.530786271168080e-03 6.530786271097640e-03 7.04393e-14 4.47161e-13 3 1.243636445382577e-01 1.243636445381912e-01 6.64885e-14 3.41865e-13 ----------------------------------------------------------------------------------------------------- 13 Rn 1 -1.293287438408626e-01 -1.293287438410367e-01 1.74083e-13 2.67730e-13 2 -1.822185300400029e-01 -1.822185300399759e-01 2.70339e-14 2.62984e-13 3 -2.569308371276340e-02 -2.569308371275268e-02 1.07171e-14 5.94337e-13 ----------------------------------------------------------------------------------------------------- 14 Rn 1 9.323065270038246e-02 9.323065270037670e-02 5.75928e-15 2.19103e-13 2 8.377824355081392e-02 8.377824355073320e-02 8.07271e-14 2.77237e-13 3 1.886074246561169e-02 1.886074246560624e-02 5.44703e-15 1.79041e-13 ----------------------------------------------------------------------------------------------------- 15 Rn 1 2.252829065378289e-02 2.252829065377234e-02 1.05506e-14 5.52714e-12 * 2 -8.113554393097251e-02 -8.113554393097505e-02 2.53964e-15 3.72979e-13 3 -1.065444664214438e-01 -1.065444664214269e-01 1.69031e-14 2.79138e-13 ----------------------------------------------------------------------------------------------------- 16 Rn 1 9.731176301621990e-01 9.731176301621145e-01 8.44880e-14 1.92735e-12 * 2 9.179325667402505e-02 9.179325667402928e-02 4.23273e-15 1.62564e-13 3 9.459980229493329e-01 9.459980229493488e-01 1.58762e-14 5.30909e-13 ----------------------------------------------------------------------------------------------------- 17 Rn 1 2.010743319867900e-02 2.010743319869532e-02 1.63168e-14 5.35183e-13 2 -8.394170370488936e-03 -8.394170370459765e-03 2.91711e-14 1.54441e-13 3 6.074519556195096e-03 6.074519556332614e-03 1.37518e-13 1.08229e-13 ----------------------------------------------------------------------------------------------------- 18 Rn 1 9.103511010640373e-01 9.103511010638115e-01 2.25819e-13 8.77520e-13 2 -1.373205636564561e+00 -1.373205636564552e+00 8.88178e-15 6.94333e-13 3 -5.658774444914966e-01 -5.658774444914908e-01 5.77316e-15 1.11910e-12 ----------------------------------------------------------------------------------------------------- 19 Rn 1 5.488759312082412e-02 5.488759312080078e-02 2.33424e-14 5.38465e-13 2 -1.536085032051721e-01 -1.536085032051917e-01 1.96509e-14 1.18580e-12 3 2.786201832941850e-02 2.786201832945229e-02 3.37855e-14 7.80383e-14 ----------------------------------------------------------------------------------------------------- 20 Rn 1 -3.616279832285182e-01 -3.616279832282884e-01 2.29761e-13 1.27842e-13 2 -2.319840780710153e-01 -2.319840780710758e-01 6.05904e-14 1.80078e-13 3 3.651590095891567e-01 3.651590095892052e-01 4.85167e-14 4.91551e-13 ----------------------------------------------------------------------------------------------------- 21 Rn 1 -3.732582907040408e-01 -3.732582907040110e-01 2.98095e-14 9.99756e-14 2 -9.844769009844878e-02 -9.844769009846761e-02 1.88322e-14 3.77087e-13 3 1.566992120003896e-01 1.566992120005719e-01 1.82243e-13 5.09232e-13 ----------------------------------------------------------------------------------------------------- 22 Rn 1 6.875530116333507e-02 6.875530116335359e-02 1.85130e-14 9.92956e-14 2 2.074823310302111e-01 2.074823310302654e-01 5.43454e-14 1.53461e-13 3 -1.543700887719070e-01 -1.543700887719251e-01 1.80966e-14 2.93071e-13 ----------------------------------------------------------------------------------------------------- 23 Rn 1 4.637833505934337e-02 4.637833505929194e-02 5.14311e-14 3.44794e-13 2 -1.148838692759616e-01 -1.148838692759507e-01 1.09079e-14 7.62557e-13 3 1.858623205523551e-01 1.858623205523304e-01 2.47302e-14 2.54630e-13 ----------------------------------------------------------------------------------------------------- 24 Rn 1 2.219459078779094e-01 2.219459078780120e-01 1.02640e-13 3.52579e-13 2 6.615447927087320e-02 6.615447927086714e-02 6.06459e-15 6.79873e-14 3 1.571786217218175e-01 1.571786217217343e-01 8.32390e-14 3.38757e-13 ----------------------------------------------------------------------------------------------------- 25 Rn 1 -1.453740273468697e+00 -1.453740273468654e+00 4.21885e-14 7.57616e-13 2 1.069099805568496e+00 1.069099805568519e+00 2.28706e-14 1.42975e-12 3 -6.722281014750038e-01 -6.722281014750325e-01 2.87548e-14 2.64344e-13 ----------------------------------------------------------------------------------------------------- 26 Rn 1 -4.507255836223609e-01 -4.507255836224007e-01 3.97460e-14 2.37366e-13 2 2.378397244168814e-01 2.378397244168396e-01 4.17999e-14 7.39658e-13 3 -2.819207596419627e-01 -2.819207596419977e-01 3.49720e-14 1.82632e-13 ----------------------------------------------------------------------------------------------------- 27 Rn 1 5.627936722020588e-01 5.627936722020965e-01 3.77476e-14 2.13718e-13 2 4.463105509029908e-01 4.463105509029007e-01 9.00391e-14 6.29385e-13 3 8.341998683697305e-01 8.341998683692989e-01 4.31544e-13 1.16762e-12 ----------------------------------------------------------------------------------------------------- 28 Rn 1 -1.229052157248987e-02 -1.229052157238722e-02 1.02652e-13 6.76860e-13 2 -1.026719517231634e-03 -1.026719517241745e-03 1.01119e-14 1.10046e-13 3 -1.912173030316376e-03 -1.912173030184105e-03 1.32271e-13 2.12745e-13 ----------------------------------------------------------------------------------------------------- 29 Rn 1 2.010461638224615e-01 2.010461638225679e-01 1.06443e-13 3.79002e-13 2 -3.650831553590000e-01 -3.650831553590564e-01 5.63993e-14 3.69649e-13 3 7.964766080161301e-02 7.964766080153599e-02 7.70217e-14 8.85528e-13 ----------------------------------------------------------------------------------------------------- 30 Rn 1 9.741828358051022e-02 9.741828358065115e-02 1.40929e-13 1.02293e-13 2 5.010646564354396e-01 5.010646564354408e-01 1.22125e-15 4.54525e-13 3 -1.288705882486330e-02 -1.288705882483586e-02 2.74416e-14 1.30244e-12 ----------------------------------------------------------------------------------------------------- 31 Rn 1 1.137775591236637e-01 1.137775591237170e-01 5.32907e-14 3.35426e-14 2 -2.980035785747855e-01 -2.980035785747877e-01 2.10942e-15 2.25209e-13 3 2.211845453532885e-01 2.211845453529037e-01 3.84776e-13 6.58057e-13 ----------------------------------------------------------------------------------------------------- 32 Rn 1 1.583564445510436e-01 1.583564445513974e-01 3.53800e-13 5.33407e-13 2 2.298691863895813e-01 2.298691863897187e-01 1.37390e-13 1.91097e-13 3 3.735201318431294e-01 3.735201318431253e-01 4.16334e-15 1.55653e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 6.91731e-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 = 4.01575756073 | (Configuration in file "config-Ru.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ru 1 -7.580853244646072e+00 -7.580853244648108e+00 2.03659e-12 5.74918e-12 2 2.709713081354426e+00 2.709713081356387e+00 1.96154e-12 1.60550e-10 3 -9.150661262512598e+00 -9.150661262514637e+00 2.03926e-12 1.53477e-11 ----------------------------------------------------------------------------------------------------- 2 Ru 1 -1.266351812172518e+00 -1.266351812172249e+00 2.69118e-13 4.62830e-12 2 -1.623219233639388e+01 -1.623219233639305e+01 8.24230e-13 1.46372e-12 3 -1.349196734961078e+01 -1.349196734961347e+01 2.68585e-12 3.95950e-12 ----------------------------------------------------------------------------------------------------- 3 Ru 1 5.911728879141976e+00 5.911728879142035e+00 5.86198e-14 2.69740e-12 2 -2.429688549093315e+00 -2.429688549093736e+00 4.21441e-13 1.11609e-11 3 1.675317291381381e+01 1.675317291381590e+01 2.09610e-12 6.83436e-11 ----------------------------------------------------------------------------------------------------- 4 Ru 1 -7.371083143149100e+00 -7.371083143150143e+00 1.04272e-12 1.08257e-10 2 -1.398143344256745e+01 -1.398143344256605e+01 1.40510e-12 2.70202e-11 3 -5.934938252576409e+00 -5.934938252561756e+00 1.46532e-11 3.11076e-11 ----------------------------------------------------------------------------------------------------- 5 Ru 1 2.951860249610395e+00 2.951860249609397e+00 9.98757e-13 2.23572e-11 2 -2.402297440932531e+01 -2.402297440933715e+01 1.18376e-11 5.10738e-11 3 -2.579190568619301e+01 -2.579190568619144e+01 1.56675e-12 7.93072e-11 ----------------------------------------------------------------------------------------------------- 6 Ru 1 1.249172978053665e+01 1.249172978053287e+01 3.78009e-12 2.56577e-11 2 1.868847350267138e+01 1.868847350266942e+01 1.96110e-12 2.28155e-11 3 -2.121755069667740e+01 -2.121755069667642e+01 9.87654e-13 1.22320e-11 ----------------------------------------------------------------------------------------------------- 7 Ru 1 -7.348277777623365e-01 -7.348277777627619e-01 4.25326e-13 4.90985e-12 2 -1.498838137095117e+01 -1.498838137095318e+01 2.01439e-12 3.74403e-11 3 1.099661808778816e+01 1.099661808779858e+01 1.04148e-11 2.17799e-11 ----------------------------------------------------------------------------------------------------- 8 Ru 1 9.433832456383621e+00 9.433832456385726e+00 2.10498e-12 9.03277e-12 2 1.780973251578423e+01 1.780973251578520e+01 9.69891e-13 3.25144e-11 3 4.093234221388497e+01 4.093234221391047e+01 2.55014e-11 3.19872e-10 * ----------------------------------------------------------------------------------------------------- 9 Ru 1 -1.076369646825522e+01 -1.076369646824822e+01 7.00062e-12 3.10365e-11 2 9.798129109790656e+00 9.798129109787835e+00 2.82085e-12 1.14166e-11 3 7.321069929735741e-02 7.321069928825316e-02 9.10425e-12 2.82329e-11 ----------------------------------------------------------------------------------------------------- 10 Ru 1 -4.897730275222781e+01 -4.897730275224031e+01 1.25056e-11 5.79305e-11 2 4.612178968728625e+01 4.612178968729719e+01 1.09495e-11 5.15499e-11 3 2.354981306315726e+00 2.354981306326332e+00 1.06066e-11 2.43001e-11 ----------------------------------------------------------------------------------------------------- 11 Ru 1 -2.626400274037525e+01 -2.626400274036876e+01 6.49791e-12 9.55644e-11 2 1.632610602590855e+01 1.632610602591097e+01 2.42650e-12 3.41664e-11 3 -5.472647161906021e+01 -5.472647161906381e+01 3.60245e-12 3.40066e-11 ----------------------------------------------------------------------------------------------------- 12 Ru 1 -2.059551850851763e+01 -2.059551850851793e+01 2.98428e-13 8.93152e-12 2 2.755725027187493e+00 2.755725027180944e+00 6.54898e-12 2.37792e-11 3 -2.467840091764973e+01 -2.467840091765456e+01 4.82814e-12 3.95772e-11 ----------------------------------------------------------------------------------------------------- 13 Ru 1 4.276784445561312e+01 4.276784445561357e+01 4.54747e-13 3.57403e-11 2 -4.702506731819062e+01 -4.702506731819216e+01 1.53477e-12 6.68408e-11 3 -9.316860115226584e+00 -9.316860115226184e+00 3.99680e-13 6.96687e-12 ----------------------------------------------------------------------------------------------------- 14 Ru 1 3.536771435391095e+00 3.536771435391485e+00 3.90799e-13 2.48903e-11 2 1.148565785169208e+01 1.148565785168616e+01 5.92060e-12 6.29718e-11 3 -6.248987924898525e+00 -6.248987924892661e+00 5.86464e-12 4.61364e-11 ----------------------------------------------------------------------------------------------------- 15 Ru 1 1.183776064443053e+01 1.183776064443625e+01 5.71809e-12 2.26787e-11 2 -1.976618237064098e+01 -1.976618237064394e+01 2.96296e-12 8.15525e-11 3 1.599180085880699e+01 1.599180085880933e+01 2.34657e-12 8.21920e-12 ----------------------------------------------------------------------------------------------------- 16 Ru 1 4.521435925151918e-01 4.521435925124176e-01 2.77417e-12 4.83743e-11 2 1.299518009285557e+01 1.299518009285607e+01 4.95604e-13 2.98108e-11 3 3.679279148247771e+00 3.679279148237970e+00 9.80105e-12 1.62798e-10 ----------------------------------------------------------------------------------------------------- 17 Ru 1 -6.595543691380700e+00 -6.595543691372004e+00 8.69527e-12 4.74962e-11 2 -2.140034870538557e+01 -2.140034870540167e+01 1.60973e-11 2.68479e-11 3 -2.906811826192852e+01 -2.906811826193786e+01 9.33653e-12 1.39408e-11 ----------------------------------------------------------------------------------------------------- 18 Ru 1 -3.699332307769280e+01 -3.699332307768073e+01 1.20650e-11 8.62599e-11 2 -3.956126566360660e+01 -3.956126566359536e+01 1.12337e-11 6.75584e-11 3 -9.881356512728209e+00 -9.881356512725890e+00 2.31815e-12 6.57430e-11 ----------------------------------------------------------------------------------------------------- 19 Ru 1 3.284631019344292e+01 3.284631019345064e+01 7.71649e-12 1.21929e-11 2 -2.992439900459969e+01 -2.992439900460176e+01 2.07123e-12 2.50004e-11 3 9.999117168235108e+00 9.999117168229276e+00 5.83178e-12 4.25775e-11 ----------------------------------------------------------------------------------------------------- 20 Ru 1 -2.835550899456400e+01 -2.835550899457150e+01 7.49978e-12 2.80522e-11 2 4.909830966396574e+01 4.909830966396225e+01 3.48876e-12 9.85310e-11 3 2.478263042707748e+01 2.478263042708663e+01 9.14824e-12 1.97851e-11 ----------------------------------------------------------------------------------------------------- 21 Ru 1 -1.211850349461063e+01 -1.211850349461034e+01 2.89546e-13 4.21032e-11 2 -7.737968435507285e+00 -7.737968435497847e+00 9.43778e-12 2.96811e-11 3 -1.256869268156458e+01 -1.256869268153585e+01 2.87308e-11 7.57389e-10 * ----------------------------------------------------------------------------------------------------- 22 Ru 1 1.150641218543181e+01 1.150641218542095e+01 1.08571e-11 2.87042e-11 2 1.227461528084313e+01 1.227461528083512e+01 8.01492e-12 5.74367e-11 3 -1.355796731786548e+01 -1.355796731787051e+01 5.02176e-12 6.32632e-11 ----------------------------------------------------------------------------------------------------- 23 Ru 1 2.730768698210191e+01 2.730768698207396e+01 2.79456e-11 5.80478e-11 2 -2.481621823811286e+01 -2.481621823811769e+01 4.83169e-12 9.23706e-12 3 9.778172891563955e+00 9.778172891565392e+00 1.43707e-12 6.32827e-11 ----------------------------------------------------------------------------------------------------- 24 Ru 1 -1.371564889652994e+01 -1.371564889651830e+01 1.16440e-11 5.64579e-11 2 2.697239485174870e+01 2.697239485174965e+01 9.52127e-13 5.27933e-11 3 3.185152911664787e+01 3.185152911664343e+01 4.44089e-12 4.82032e-11 ----------------------------------------------------------------------------------------------------- 25 Ru 1 -2.157517605474802e+01 -2.157517605473810e+01 9.92273e-12 7.79643e-11 2 -5.571765165417618e+00 -5.571765165434012e+00 1.63940e-11 6.35927e-11 3 1.479066600549296e+01 1.479066600549164e+01 1.32161e-12 4.98606e-11 ----------------------------------------------------------------------------------------------------- 26 Ru 1 4.148909562356727e+01 4.148909562356493e+01 2.34479e-12 1.00968e-11 2 1.544252255808265e+01 1.544252255808142e+01 1.23102e-12 1.13547e-10 3 1.050642185384168e+01 1.050642185384894e+01 7.26175e-12 1.74012e-11 ----------------------------------------------------------------------------------------------------- 27 Ru 1 -1.012013675471668e+01 -1.012013675471404e+01 2.63789e-12 1.13474e-11 2 -1.315555936559636e+01 -1.315555936556925e+01 2.71072e-11 5.62359e-11 3 5.855451356171032e+00 5.855451356159945e+00 1.10862e-11 3.00178e-11 ----------------------------------------------------------------------------------------------------- 28 Ru 1 -1.410670506158818e+01 -1.410670506158952e+01 1.34115e-12 3.08908e-11 2 4.516506377537523e+00 4.516506377536200e+00 1.32250e-12 1.29106e-11 3 1.654663764787314e+01 1.654663764787410e+01 9.62785e-13 3.66640e-12 ----------------------------------------------------------------------------------------------------- 29 Ru 1 5.976012869876990e+01 5.976012869876403e+01 5.87619e-12 1.78488e-11 2 2.959546594568415e+01 2.959546594568192e+01 2.22755e-12 2.43574e-11 3 2.438163524476615e+01 2.438163524475941e+01 6.73595e-12 2.39346e-11 ----------------------------------------------------------------------------------------------------- 30 Ru 1 4.218873005704926e+00 4.218873005707051e+00 2.12541e-12 9.34399e-11 2 1.968224456201552e+01 1.968224456201464e+01 8.77520e-13 8.02274e-11 3 -2.852562674610681e+01 -2.852562674610319e+01 3.62377e-12 6.65210e-11 ----------------------------------------------------------------------------------------------------- 31 Ru 1 -2.769531739686896e+00 -2.769531739690199e+00 3.30269e-12 3.51226e-11 2 -2.295204073282643e+01 -2.295204073282141e+01 5.01643e-12 3.84404e-12 3 2.064734347434677e+01 2.064734347433160e+01 1.51665e-11 8.00249e-11 ----------------------------------------------------------------------------------------------------- 32 Ru 1 3.391536029982421e+00 3.391536029993767e+00 1.13460e-11 4.31570e-11 2 7.292918973807089e+00 7.292918973814461e+00 7.37188e-12 1.91873e-11 3 4.238494930427905e+00 4.238494930435118e+00 7.21290e-12 5.66684e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 1.24357e-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 = S | a0 = 2.88805389404 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -3.001620812873958e+01 -3.001620812873389e+01 5.69500e-12 4.17693e-11 2 -3.047757911027122e+01 -3.047757911027261e+01 1.38911e-12 1.16849e-11 3 -2.039171102337805e+01 -2.039171102338677e+01 8.71125e-12 4.95923e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 -3.865658498864569e+01 -3.865658498864506e+01 6.32383e-13 2.92381e-10 2 -4.700786041080148e+01 -4.700786041081283e+01 1.13474e-11 3.37153e-11 3 -1.901020053063284e+02 -1.901020053063446e+02 1.61151e-11 1.65556e-10 ----------------------------------------------------------------------------------------------------- 3 S 1 1.814732758606708e+01 1.814732758606810e+01 1.02318e-12 1.95683e-11 2 -5.465196649681266e+01 -5.465196649681433e+01 1.66978e-12 1.91797e-10 3 3.758900604530752e+01 3.758900604529723e+01 1.02887e-11 6.84039e-11 ----------------------------------------------------------------------------------------------------- 4 S 1 -3.067552953847487e+01 -3.067552953848652e+01 1.16493e-11 3.38503e-11 2 2.792251975238035e+01 2.792251975237500e+01 5.34328e-12 3.77263e-11 3 2.226225268151807e+01 2.226225268152242e+01 4.34852e-12 5.46585e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 -9.476627005026857e+02 -9.476627005026808e+02 4.88853e-12 1.76215e-10 2 -1.549471750958941e+03 -1.549471750958954e+03 1.29603e-11 5.32054e-10 3 -5.126653262096075e+02 -5.126653262096293e+02 2.17142e-11 1.50635e-10 ----------------------------------------------------------------------------------------------------- 6 S 1 1.132888316108061e+03 1.132888316108135e+03 7.36691e-11 1.37447e-09 * 2 9.162105902897406e+02 9.162105902897670e+02 2.63753e-11 2.26692e-10 3 -2.902601872861030e+02 -2.902601872861134e+02 1.04592e-11 1.74168e-10 ----------------------------------------------------------------------------------------------------- 7 S 1 1.151888409587534e+02 1.151888409587020e+02 5.13865e-11 3.74740e-11 2 -2.742804301298744e+02 -2.742804301298651e+02 9.26548e-12 1.43586e-10 3 -1.297769483530683e+02 -1.297769483530552e+02 1.31308e-11 1.44126e-10 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.289759066593797e+02 -2.289759066593738e+02 5.82645e-12 3.35973e-10 2 6.980222405372942e+02 6.980222405373153e+02 2.10321e-11 2.42608e-10 3 8.045382726796504e+02 8.045382726796385e+02 1.19371e-11 1.24146e-10 ----------------------------------------------------------------------------------------------------- 9 S 1 -7.972972017009913e+01 -7.972972017012125e+01 2.21263e-11 4.62421e-11 2 -6.566464604349650e+01 -6.566464604350016e+01 3.65219e-12 1.22164e-09 * 3 -3.458936110152093e+01 -3.458936110149955e+01 2.13802e-11 8.68283e-11 ----------------------------------------------------------------------------------------------------- 10 S 1 3.404902984980799e+02 3.404902984980964e+02 1.64846e-11 7.99787e-11 2 3.705406805278254e+01 3.705406805278653e+01 3.98614e-12 1.62125e-10 3 -5.074796286184161e+02 -5.074796286183976e+02 1.84741e-11 2.35502e-10 ----------------------------------------------------------------------------------------------------- 11 S 1 1.604686644623576e+01 1.604686644624241e+01 6.65423e-12 2.23437e-10 2 1.054070819970711e+02 1.054070819970730e+02 1.89004e-12 2.38174e-11 3 1.811622263466411e+02 1.811622263466396e+02 1.50635e-12 1.02176e-10 ----------------------------------------------------------------------------------------------------- 12 S 1 -2.881002548762872e+02 -2.881002548763013e+02 1.40403e-11 1.51942e-10 2 2.272184655617566e+01 2.272184655624036e+01 6.47020e-11 1.78527e-10 3 5.293258158241791e+02 5.293258158241712e+02 7.95808e-12 6.24141e-11 ----------------------------------------------------------------------------------------------------- 13 S 1 -7.656404181471630e+01 -7.656404181471993e+01 3.62377e-12 2.32831e-10 2 8.226056405887560e+00 8.226056405887828e+00 2.68230e-13 2.25889e-10 3 -1.636292140574799e+02 -1.636292140574680e+02 1.19655e-11 2.07820e-10 ----------------------------------------------------------------------------------------------------- 14 S 1 8.288351369344515e+01 8.288351369346918e+01 2.40306e-11 1.59673e-10 2 -2.622828917008106e+00 -2.622828917015968e+00 7.86216e-12 2.06000e-11 3 -7.013079356437125e+01 -7.013079356438077e+01 9.52127e-12 1.07462e-10 ----------------------------------------------------------------------------------------------------- 15 S 1 1.000456168708654e+02 1.000456168708735e+02 8.10019e-12 4.98986e-10 2 -4.921318509769491e+00 -4.921318509754498e+00 1.49925e-11 4.92886e-11 3 9.758356478874478e+01 9.758356478869477e+01 5.00080e-11 5.83924e-11 ----------------------------------------------------------------------------------------------------- 16 S 1 -9.389376876319463e+01 -9.389376876320519e+01 1.05587e-11 2.52172e-10 2 4.074081235693406e+01 4.074081235694972e+01 1.56604e-11 7.96945e-11 3 1.220004437767153e+02 1.220004437766886e+02 2.66880e-11 5.73834e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 -1.947405110303765e+01 -1.947405110302689e+01 1.07541e-11 2.72546e-10 2 -1.092933136617504e+02 -1.092933136618009e+02 5.04201e-11 1.28239e-10 3 -1.379866310937728e+02 -1.379866310937865e+02 1.37277e-11 1.30086e-10 ----------------------------------------------------------------------------------------------------- 18 S 1 8.728312339974809e+02 8.728312339974751e+02 5.79803e-12 2.20552e-11 2 -2.823524148839260e+02 -2.823524148838812e+02 4.47358e-11 3.45892e-10 3 -3.789329757584666e+02 -3.789329757584630e+02 3.58114e-12 2.71996e-10 ----------------------------------------------------------------------------------------------------- 19 S 1 1.694662786064064e+01 1.694662786068727e+01 4.66365e-11 3.54277e-11 2 -4.792725077897042e+01 -4.792725077895465e+01 1.57740e-11 1.57954e-11 3 1.010481287561796e+02 1.010481287562466e+02 6.70610e-11 8.67573e-11 ----------------------------------------------------------------------------------------------------- 20 S 1 -5.096984928045244e+02 -5.096984928044449e+02 7.95808e-11 1.16984e-10 2 -4.661882850930147e+01 -4.661882850930740e+01 5.92593e-12 1.95385e-09 * 3 4.717352997791244e+02 4.717352997791075e+02 1.68257e-11 4.45993e-10 ----------------------------------------------------------------------------------------------------- 21 S 1 1.577812658055793e+01 1.577812658053059e+01 2.73417e-11 1.31481e-10 2 5.398303417264395e+00 5.398303417262621e+00 1.77369e-12 4.69056e-11 3 -8.641064306384173e+01 -8.641064306383092e+01 1.08145e-11 1.52355e-10 ----------------------------------------------------------------------------------------------------- 22 S 1 1.876105065875661e+01 1.876105065874816e+01 8.44480e-12 1.90742e-10 2 2.896378390311568e+02 2.896378390311626e+02 5.74119e-12 1.01068e-10 3 1.371335655357032e+02 1.371335655356848e+02 1.84173e-11 1.43274e-10 ----------------------------------------------------------------------------------------------------- 23 S 1 2.080164339790829e+01 2.080164339791234e+01 4.05009e-12 4.06359e-11 2 -1.193025407921018e+02 -1.193025407920793e+02 2.25100e-11 1.25297e-10 3 1.027422414649903e+02 1.027422414649862e+02 4.09273e-12 2.72664e-10 ----------------------------------------------------------------------------------------------------- 24 S 1 7.315449767267022e+01 7.315449767268039e+01 1.01750e-11 1.14866e-10 2 -1.276907451909246e+01 -1.276907451916569e+01 7.32303e-11 1.81211e-10 3 2.671354127412475e+01 2.671354127411147e+01 1.32765e-11 1.59091e-10 ----------------------------------------------------------------------------------------------------- 25 S 1 -4.467898410637526e+02 -4.467898410637746e+02 2.20552e-11 1.93666e-09 * 2 4.170740405318346e+02 4.170740405318293e+02 5.28644e-12 2.41693e-09 * 3 -1.429814478071571e+02 -1.429814478071784e+02 2.13731e-11 1.02716e-10 ----------------------------------------------------------------------------------------------------- 26 S 1 -5.556711034102660e+01 -5.556711034101904e+01 7.56017e-12 6.84821e-11 2 2.891266279247189e+01 2.891266279247415e+01 2.26663e-12 1.23503e-09 * 3 -1.050305141809447e+02 -1.050305141809509e+02 6.18172e-12 3.29592e-10 ----------------------------------------------------------------------------------------------------- 27 S 1 -3.185227811364069e+01 -3.185227811364432e+01 3.62377e-12 1.89889e-10 2 1.308926362366227e+02 1.308926362365502e+02 7.24754e-11 3.58455e-10 3 9.377872010750573e+01 9.377872010748183e+01 2.39027e-11 3.00275e-10 ----------------------------------------------------------------------------------------------------- 28 S 1 -4.667334778377460e+01 -4.667334778375957e+01 1.50280e-11 1.87093e-10 2 -3.518851001972378e+00 -3.518851001956937e+00 1.54410e-11 8.75944e-11 3 4.130838186353419e+01 4.130838186354810e+01 1.39124e-11 1.60874e-10 ----------------------------------------------------------------------------------------------------- 29 S 1 2.795253462201740e+01 2.795253462201603e+01 1.36779e-12 8.66365e-11 2 -1.911524994069945e+02 -1.911524994069923e+02 2.13163e-12 9.80549e-11 3 -1.118335989954366e+02 -1.118335989954481e+02 1.15250e-11 3.21876e-10 ----------------------------------------------------------------------------------------------------- 30 S 1 5.749776845637042e+01 5.749776845636219e+01 8.23519e-12 6.30749e-11 2 2.474649622654496e+01 2.474649622658824e+01 4.32792e-11 8.97202e-11 3 -4.431421830316703e+01 -4.431421830317892e+01 1.18874e-11 3.34420e-09 * ----------------------------------------------------------------------------------------------------- 31 S 1 5.395169688874530e+00 5.395169688893861e+00 1.93312e-11 1.81547e-10 2 -2.392928467187277e+01 -2.392928467186869e+01 4.07496e-12 1.48198e-10 3 3.338451112151444e+00 3.338451112132886e+00 1.85580e-11 8.32565e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 9.520403555194562e+00 9.520403555165419e+00 2.91429e-11 2.18776e-11 2 1.129952446187951e+02 1.129952446188076e+02 1.24203e-11 9.68328e-11 3 1.542552926869899e+02 1.542552926869927e+02 2.81375e-12 2.68841e-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 dicontinuities. Maximum error obtained for particle = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 5.73497e-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 = Sb | a0 = 3.82322978973 | (Configuration in file "config-Sb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sb 1 -8.012600083190384e+01 -8.012600083189827e+01 5.57066e-12 2.35474e-11 2 -1.710224169089687e+00 -1.710224169087014e+00 2.67342e-12 7.42482e-11 3 -9.808137648958974e+01 -9.808137648959053e+01 7.81597e-13 1.21489e-10 ----------------------------------------------------------------------------------------------------- 2 Sb 1 -8.345734956178407e+01 -8.345734956178933e+01 5.25802e-12 2.08473e-11 2 2.044510615665338e+01 2.044510615664793e+01 5.44631e-12 3.50084e-11 3 -1.064359090939667e+02 -1.064359090939605e+02 6.22435e-12 1.89146e-11 ----------------------------------------------------------------------------------------------------- 3 Sb 1 7.347819312605431e+01 7.347819312604408e+01 1.02318e-11 4.10694e-12 2 -2.982716979462266e+01 -2.982716979462614e+01 3.48521e-12 3.50759e-11 3 1.255178085330063e+02 1.255178085329945e+02 1.18519e-11 3.24007e-11 ----------------------------------------------------------------------------------------------------- 4 Sb 1 -2.149871810801378e+01 -2.149871810800996e+01 3.81917e-12 1.24594e-11 2 -5.625872227380528e+01 -5.625872227380494e+01 3.41061e-13 3.58895e-11 3 -7.428574709075734e+01 -7.428574709076334e+01 5.99698e-12 1.83604e-11 ----------------------------------------------------------------------------------------------------- 5 Sb 1 4.526707864017203e+01 4.526707864016034e+01 1.16955e-11 2.10250e-11 2 -8.257212935346547e+01 -8.257212935347242e+01 6.94911e-12 6.54978e-11 3 -3.729526933621819e+01 -3.729526933621857e+01 3.83693e-13 4.34284e-11 ----------------------------------------------------------------------------------------------------- 6 Sb 1 8.664042996919724e+01 8.664042996917803e+01 1.92131e-11 3.39213e-11 2 -8.329905455727391e+01 -8.329905455727310e+01 8.10019e-13 7.24469e-11 3 -3.064334796775394e+00 -3.064334796779107e+00 3.71303e-12 2.45968e-11 ----------------------------------------------------------------------------------------------------- 7 Sb 1 1.800763090770248e+01 1.800763090770475e+01 2.27374e-12 4.10729e-11 2 7.328997567905695e-01 7.328997567880212e-01 2.54829e-12 4.27293e-11 3 7.174008304713399e+00 7.174008304727251e+00 1.38520e-11 2.09059e-11 ----------------------------------------------------------------------------------------------------- 8 Sb 1 5.989505049908924e+01 5.989505049908297e+01 6.27409e-12 1.18511e-10 2 4.277774317260494e+01 4.277774317261063e+01 5.69145e-12 1.22768e-10 3 2.097085429033619e+01 2.097085429033535e+01 8.38440e-13 9.26583e-11 ----------------------------------------------------------------------------------------------------- 9 Sb 1 -9.305531929185075e+01 -9.305531929185477e+01 4.02167e-12 2.83080e-11 2 -4.305731353908198e+01 -4.305731353908142e+01 5.61329e-13 3.07878e-11 3 -5.074485715858469e+01 -5.074485715858080e+01 3.88667e-12 9.78844e-11 ----------------------------------------------------------------------------------------------------- 10 Sb 1 4.672386663480249e+01 4.672386663479757e+01 4.92406e-12 7.35554e-11 2 7.625529468427132e+01 7.625529468426922e+01 2.10321e-12 2.39879e-11 3 -3.219680433986936e+01 -3.219680433986679e+01 2.56506e-12 5.84279e-11 ----------------------------------------------------------------------------------------------------- 11 Sb 1 7.231801586939044e+01 7.231801586938282e+01 7.61702e-12 3.04254e-11 2 1.718302736943000e+01 1.718302736943399e+01 3.98970e-12 2.11340e-10 3 1.157431626617941e+02 1.157431626617958e+02 1.73372e-12 1.05430e-10 ----------------------------------------------------------------------------------------------------- 12 Sb 1 -5.886790375735773e+01 -5.886790375735141e+01 6.31672e-12 9.22853e-11 2 3.716980888349374e+01 3.716980888349753e+01 3.78719e-12 5.42641e-11 3 -5.927168199559146e+01 -5.927168199559151e+01 4.26326e-14 6.76152e-11 ----------------------------------------------------------------------------------------------------- 13 Sb 1 -1.130712223600105e+02 -1.130712223600358e+02 2.53237e-11 9.34648e-11 2 8.606227951271964e+01 8.606227951272395e+01 4.30589e-12 3.80567e-11 3 -2.960035281693866e+01 -2.960035281694201e+01 3.35021e-12 4.22560e-11 ----------------------------------------------------------------------------------------------------- 14 Sb 1 1.158407498877036e+01 1.158407498876773e+01 2.62901e-12 4.00604e-11 2 3.131162706073395e+01 3.131162706074220e+01 8.25295e-12 4.82352e-11 3 -1.124128574928279e+01 -1.124128574928305e+01 2.59348e-13 8.61355e-12 ----------------------------------------------------------------------------------------------------- 15 Sb 1 2.930339319639520e+01 2.930339319640130e+01 6.10001e-12 4.69242e-11 2 -1.606573224864284e+01 -1.606573224864035e+01 2.48690e-12 1.52909e-11 3 5.614848208955976e+01 5.614848208955677e+01 2.99138e-12 1.60441e-11 ----------------------------------------------------------------------------------------------------- 16 Sb 1 -2.371498133082078e+01 -2.371498133081221e+01 8.57270e-12 2.11635e-11 2 7.934026910422313e+00 7.934026910419624e+00 2.68852e-12 6.94547e-11 3 -2.277234386100563e+01 -2.277234386099930e+01 6.33804e-12 2.19487e-10 ----------------------------------------------------------------------------------------------------- 17 Sb 1 -7.162519605940992e+01 -7.162519605941344e+01 3.52429e-12 5.71987e-11 2 -1.020765182965803e+02 -1.020765182965649e+02 1.53619e-11 3.78293e-11 3 -1.370608918648776e+01 -1.370608918648807e+01 3.07310e-13 1.66125e-11 ----------------------------------------------------------------------------------------------------- 18 Sb 1 7.469497534021806e+01 7.469497534021838e+01 3.12639e-13 3.33955e-11 2 7.382707717569562e+01 7.382707717568945e+01 6.16751e-12 6.11635e-11 3 4.096303268877058e-01 4.096303268897880e-01 2.08222e-12 5.49127e-10 * ----------------------------------------------------------------------------------------------------- 19 Sb 1 8.782271881384700e+00 8.782271881371287e+00 1.34133e-11 6.65594e-10 * 2 -7.162375566410242e-01 -7.162375566219720e-01 1.90522e-11 6.03598e-11 3 -3.137590937400136e+00 -3.137590937386487e+00 1.36486e-11 9.93672e-11 ----------------------------------------------------------------------------------------------------- 20 Sb 1 -2.223416400000962e+01 -2.223416400001047e+01 8.52651e-13 6.57963e-12 2 3.306887991358572e+01 3.306887991359446e+01 8.73968e-12 5.16565e-11 3 5.109443071852795e+01 5.109443071854091e+01 1.29532e-11 5.72555e-11 ----------------------------------------------------------------------------------------------------- 21 Sb 1 -6.903598787217162e-01 -6.903598787293339e-01 7.61768e-12 2.15639e-11 2 -4.223573792594995e+01 -4.223573792594436e+01 5.58487e-12 5.88258e-11 3 3.243962873873341e+01 3.243962873874762e+01 1.42109e-11 8.77165e-11 ----------------------------------------------------------------------------------------------------- 22 Sb 1 1.654536234719210e+01 1.654536234718362e+01 8.48388e-12 2.58140e-11 2 -3.222340745509144e+01 -3.222340745510479e+01 1.33511e-11 2.12736e-11 3 -5.225152069039562e+01 -5.225152069039643e+01 8.10019e-13 7.64331e-11 ----------------------------------------------------------------------------------------------------- 23 Sb 1 -2.130552333474234e+00 -2.130552333466627e+00 7.60769e-12 4.28901e-12 2 -2.530794371330667e-01 -2.530794371132530e-01 1.98137e-11 6.68806e-11 3 3.480716711103855e+00 3.480716711107887e+00 4.03189e-12 1.81295e-11 ----------------------------------------------------------------------------------------------------- 24 Sb 1 -7.754210013461346e+01 -7.754210013460757e+01 5.89750e-12 1.29916e-10 2 -8.159527925018067e+01 -8.159527925017015e+01 1.05160e-11 4.09983e-11 3 3.059389262264698e+01 3.059389262263915e+01 7.82663e-12 7.99432e-11 ----------------------------------------------------------------------------------------------------- 25 Sb 1 -2.179712426712545e+01 -2.179712426712000e+01 5.45697e-12 2.17995e-11 2 3.556526341831434e+01 3.556526341831643e+01 2.08900e-12 5.54081e-11 3 9.239662942883268e+01 9.239662942882826e+01 4.41958e-12 1.08017e-10 ----------------------------------------------------------------------------------------------------- 26 Sb 1 7.444742416330209e+01 7.444742416328111e+01 2.09752e-11 2.63043e-11 2 2.808510886141050e+01 2.808510886141206e+01 1.56319e-12 4.09450e-11 3 1.403471505786734e+01 1.403471505786771e+01 3.64153e-13 7.99893e-12 ----------------------------------------------------------------------------------------------------- 27 Sb 1 2.617743513252609e+01 2.617743513252651e+01 4.26326e-13 1.02268e-10 2 -3.471690026097253e+01 -3.471690026097503e+01 2.50111e-12 2.13234e-11 3 1.947291071213730e+01 1.947291071214512e+01 7.82663e-12 6.93852e-10 * ----------------------------------------------------------------------------------------------------- 28 Sb 1 -3.105724835827420e+01 -3.105724835827874e+01 4.53682e-12 1.29070e-11 2 1.550091878569951e+01 1.550091878569459e+01 4.91518e-12 7.03473e-11 3 1.059073703883087e+01 1.059073703882388e+01 6.98996e-12 5.59091e-11 ----------------------------------------------------------------------------------------------------- 29 Sb 1 -3.743340393224602e+01 -3.743340393224153e+01 4.49774e-12 4.05080e-11 2 8.839270852280418e+00 8.839270852307163e+00 2.67448e-11 3.26494e-11 3 -5.292655919862241e+01 -5.292655919863743e+01 1.50209e-11 2.26947e-11 ----------------------------------------------------------------------------------------------------- 30 Sb 1 2.921041031661714e+01 2.921041031661613e+01 1.01252e-12 5.29603e-11 2 2.473431546306497e+00 2.473431546320078e+00 1.35811e-11 1.59948e-11 3 -1.038361246470638e+01 -1.038361246470707e+01 6.92779e-13 2.36611e-11 ----------------------------------------------------------------------------------------------------- 31 Sb 1 9.994685504266772e+01 9.994685504266992e+01 2.20268e-12 2.58311e-10 * 2 6.920828273741076e+01 6.920828273741854e+01 7.78755e-12 1.11186e-10 3 6.209380689150180e+01 6.209380689150497e+01 3.16902e-12 8.62059e-10 * ----------------------------------------------------------------------------------------------------- 32 Sb 1 -3.472082384986555e+01 -3.472082384985885e+01 6.69331e-12 2.02007e-11 2 2.016745932070759e+01 2.016745932070152e+01 6.06448e-12 7.69376e-11 3 1.523392107971260e+01 1.523392107971616e+01 3.55449e-12 1.51477e-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 dicontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 7.82905e-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 = 4.67589664459 | (Configuration in file "config-Sc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sc 1 -4.582173249116186e+00 -4.582173249117131e+00 9.44134e-13 1.36131e-11 2 -1.210871105209999e+01 -1.210871105209658e+01 3.41061e-12 7.89946e-12 3 -6.561887772244353e+00 -6.561887772237144e+00 7.20934e-12 1.55307e-11 ----------------------------------------------------------------------------------------------------- 2 Sc 1 1.958611213826283e+01 1.958611213826412e+01 1.29319e-12 8.76099e-12 2 -3.084248634771357e+00 -3.084248634767096e+00 4.26104e-12 1.00444e-11 3 -1.391339439079627e+01 -1.391339439079852e+01 2.24887e-12 4.75353e-12 ----------------------------------------------------------------------------------------------------- 3 Sc 1 -1.547492691860096e+01 -1.547492691859772e+01 3.24363e-12 2.11386e-12 2 -8.038274986143096e+00 -8.038274986145591e+00 2.49578e-12 1.14539e-11 3 -1.626116500146012e+01 -1.626116500145876e+01 1.35714e-12 1.12728e-11 ----------------------------------------------------------------------------------------------------- 4 Sc 1 -1.140516941363735e+01 -1.140516941363901e+01 1.65379e-12 2.50342e-11 2 9.388606653009688e+00 9.388606653011403e+00 1.71418e-12 2.53308e-11 3 1.275129069404729e+01 1.275129069404360e+01 3.68772e-12 1.61968e-11 ----------------------------------------------------------------------------------------------------- 5 Sc 1 2.495144154731176e+00 2.495144154732716e+00 1.54010e-12 3.31042e-11 2 2.339514012214389e+00 2.339514012214496e+00 1.06581e-13 1.36051e-11 3 -1.252191529418711e-01 -1.252191529456317e-01 3.76069e-12 1.52778e-11 ----------------------------------------------------------------------------------------------------- 6 Sc 1 1.856244160531749e+00 1.856244160528161e+00 3.58735e-12 2.98193e-11 2 -1.988744205023496e+00 -1.988744205021439e+00 2.05747e-12 1.19686e-10 * 3 -4.509966718786407e-01 -4.509966718809507e-01 2.31004e-12 2.05806e-11 ----------------------------------------------------------------------------------------------------- 7 Sc 1 3.952158504590692e+00 3.952158504592960e+00 2.26752e-12 2.42601e-11 2 -2.015290394043280e+00 -2.015290394036678e+00 6.60227e-12 3.00971e-09 * 3 -6.846721507548215e+00 -6.846721507545194e+00 3.02069e-12 3.25819e-11 ----------------------------------------------------------------------------------------------------- 8 Sc 1 -1.294229158227260e+01 -1.294229158226755e+01 5.04308e-12 2.42473e-11 2 -2.094711077035198e+01 -2.094711077034626e+01 5.71987e-12 4.88924e-11 3 -9.458690035263933e+00 -9.458690035261160e+00 2.77289e-12 2.78249e-11 ----------------------------------------------------------------------------------------------------- 9 Sc 1 -3.562596915805553e+00 -3.562596915810258e+00 4.70468e-12 1.70939e-11 2 9.791064147323782e+00 9.791064147318044e+00 5.73763e-12 1.73070e-11 3 -3.602983686709910e+00 -3.602983686709457e+00 4.52527e-13 1.82698e-11 ----------------------------------------------------------------------------------------------------- 10 Sc 1 -2.673657870960292e+00 -2.673657870960474e+00 1.82077e-13 3.43996e-11 2 6.105321605077939e-01 6.105321605123800e-01 4.58611e-12 3.39232e-11 3 1.637645465865091e+00 1.637645465887840e+00 2.27489e-11 1.17615e-10 * ----------------------------------------------------------------------------------------------------- 11 Sc 1 -2.637990862607246e+01 -2.637990862606821e+01 4.25615e-12 4.70344e-11 2 1.416474468695196e+01 1.416474468695343e+01 1.46905e-12 1.74367e-11 3 1.491509393457540e+01 1.491509393461374e+01 3.83391e-11 4.84359e-11 ----------------------------------------------------------------------------------------------------- 12 Sc 1 2.309165316842416e+00 2.309165316843140e+00 7.24310e-13 1.61742e-11 2 -2.025769163791177e-01 -2.025769163810290e-01 1.91122e-12 2.47453e-11 3 -2.429152984978912e+00 -2.429152984980290e+00 1.37801e-12 4.05040e-11 ----------------------------------------------------------------------------------------------------- 13 Sc 1 1.335874945354753e+01 1.335874945353711e+01 1.04237e-11 3.95932e-11 2 4.298374540585571e+00 4.298374540585477e+00 9.41469e-14 2.39959e-10 * 3 -1.859394303123308e+01 -1.859394303121665e+01 1.64313e-11 2.14584e-11 ----------------------------------------------------------------------------------------------------- 14 Sc 1 -8.350764825793150e-01 -8.350764825750672e-01 4.24782e-12 2.10414e-11 2 -6.949564975519044e-01 -6.949564975493825e-01 2.52187e-12 1.75095e-11 3 1.764295312465514e+00 1.764295312460849e+00 4.66516e-12 2.02298e-11 ----------------------------------------------------------------------------------------------------- 15 Sc 1 8.952003041172715e+00 8.952003041174006e+00 1.29141e-12 3.99432e-11 2 2.482085041674054e+01 2.482085041673836e+01 2.18137e-12 2.94911e-11 3 -1.627265050038804e+01 -1.627265050039508e+01 7.04503e-12 2.50679e-11 ----------------------------------------------------------------------------------------------------- 16 Sc 1 -4.569951847126617e+00 -4.569951847129706e+00 3.08820e-12 1.37916e-11 2 -3.365283142823474e+00 -3.365283142824250e+00 7.75380e-13 6.44462e-12 3 -4.359726229716970e+00 -4.359726229714773e+00 2.19735e-12 1.94218e-11 ----------------------------------------------------------------------------------------------------- 17 Sc 1 -4.993515322652504e+00 -4.993515322656149e+00 3.64508e-12 2.50022e-11 2 -7.220865809428281e+00 -7.220865809428884e+00 6.03073e-13 4.58131e-11 3 3.043172232165058e+00 3.043172232162892e+00 2.16627e-12 2.01954e-11 ----------------------------------------------------------------------------------------------------- 18 Sc 1 6.200322512763536e+00 6.200322512762627e+00 9.09495e-13 2.11102e-11 2 4.823505184147056e+00 4.823505184161424e+00 1.43681e-11 1.81126e-11 3 1.013357941356395e+01 1.013357941356464e+01 6.92779e-13 2.24798e-11 ----------------------------------------------------------------------------------------------------- 19 Sc 1 8.348577927951508e+00 8.348577927952814e+00 1.30562e-12 7.63301e-12 2 -3.393774896086994e+00 -3.393774896086359e+00 6.35492e-13 3.95888e-11 3 1.933560963598691e+00 1.933560963645150e+00 4.64597e-11 4.51044e-11 ----------------------------------------------------------------------------------------------------- 20 Sc 1 -9.940329225607742e+00 -9.940329225612839e+00 5.09637e-12 3.87281e-11 2 -8.199259137730262e+00 -8.199259137743191e+00 1.29283e-11 1.02780e-10 3 7.748469369640555e+00 7.748469369648735e+00 8.18012e-12 2.21387e-11 ----------------------------------------------------------------------------------------------------- 21 Sc 1 7.852792166317687e+00 7.852792166318709e+00 1.02229e-12 3.30067e-10 * 2 2.548365656008987e-01 2.548365656091457e-01 8.24696e-12 1.57963e-11 3 1.879452867807659e+01 1.879452867806410e+01 1.24878e-11 5.99343e-12 ----------------------------------------------------------------------------------------------------- 22 Sc 1 1.453414387206553e+01 1.453414387206173e+01 3.80140e-12 2.12452e-12 2 -2.387199294460141e+01 -2.387199294459408e+01 7.32925e-12 2.36433e-11 3 1.785954810703930e+01 1.785954810703409e+01 5.20828e-12 8.78835e-11 ----------------------------------------------------------------------------------------------------- 23 Sc 1 -1.787768256031177e+00 -1.787768256022506e+00 8.67062e-12 1.72964e-11 2 2.482396601175743e+00 2.482396601172408e+00 3.33511e-12 4.69753e-11 3 -2.143930093850975e+00 -2.143930093851902e+00 9.27258e-13 1.94458e-11 ----------------------------------------------------------------------------------------------------- 24 Sc 1 -7.302541223439382e+00 -7.302541223446321e+00 6.93845e-12 2.17337e-12 2 -2.332466711800753e+01 -2.332466711804344e+01 3.59108e-11 5.76357e-11 3 3.373641581721909e+00 3.373641581730544e+00 8.63443e-12 2.71445e-11 ----------------------------------------------------------------------------------------------------- 25 Sc 1 -3.888770820202827e+00 -3.888770820197775e+00 5.05240e-12 4.66440e-11 2 2.277266312409147e+00 2.277266312405346e+00 3.80096e-12 2.21982e-11 3 -1.039364696787726e+01 -1.039364696788096e+01 3.70193e-12 1.58114e-11 ----------------------------------------------------------------------------------------------------- 26 Sc 1 -1.036404311296431e+01 -1.036404311296286e+01 1.45128e-12 1.00874e-10 2 1.102350556208168e+01 1.102350556208955e+01 7.87281e-12 2.34675e-11 3 -2.248423487792457e+01 -2.248423487791397e+01 1.05977e-11 1.17417e-11 ----------------------------------------------------------------------------------------------------- 27 Sc 1 -8.986935876322100e+00 -8.986935876310662e+00 1.14380e-11 5.66942e-11 2 4.417312336077287e+00 4.417312336082003e+00 4.71623e-12 2.72040e-11 3 8.207468119866745e+00 8.207468119870795e+00 4.05009e-12 2.32028e-11 ----------------------------------------------------------------------------------------------------- 28 Sc 1 -3.969251987208378e+00 -3.969251987205045e+00 3.33333e-12 2.59646e-11 2 -2.967372748755236e-01 -2.967372748846195e-01 9.09584e-12 1.10980e-11 3 5.013356585977579e+00 5.013356585988793e+00 1.12133e-11 2.84173e-11 ----------------------------------------------------------------------------------------------------- 29 Sc 1 1.143288078927475e+01 1.143288078926761e+01 7.14451e-12 5.82432e-11 2 6.367532314353731e+00 6.367532314369769e+00 1.60378e-11 1.24879e-10 * 3 2.523928662170747e+00 2.523928662173872e+00 3.12506e-12 3.08953e-11 ----------------------------------------------------------------------------------------------------- 30 Sc 1 3.875243640479479e+00 3.875243640476210e+00 3.26850e-12 1.85505e-11 2 -3.273510395547762e+00 -3.273510395546555e+00 1.20703e-12 9.50839e-12 3 1.237191523358843e+00 1.237191523361877e+00 3.03424e-12 2.65667e-11 ----------------------------------------------------------------------------------------------------- 31 Sc 1 1.200119958240196e+01 1.200119958240791e+01 5.95612e-12 1.43956e-11 2 1.872201685740725e+01 1.872201685742475e+01 1.75042e-11 6.88267e-11 3 7.749723169723556e+00 7.749723169729441e+00 5.88507e-12 3.91491e-11 ----------------------------------------------------------------------------------------------------- 32 Sc 1 1.690417146966620e+01 1.690417146966888e+01 2.68230e-12 5.98455e-11 2 6.243945824878934e+00 6.243945824875220e+00 3.71436e-12 1.81481e-11 3 1.521184909095630e+01 1.521184909095025e+01 6.04494e-12 3.44418e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 3.23618e-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 = 3.30063343048 | (Configuration in file "config-Se.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Se 1 -8.515816008471289e+01 -8.515816008471430e+01 1.40687e-12 1.16813e-11 2 -1.121604086231062e+02 -1.121604086231127e+02 6.50857e-12 3.11218e-12 3 -1.937395377257422e+02 -1.937395377257468e+02 4.57590e-12 3.91083e-11 ----------------------------------------------------------------------------------------------------- 2 Se 1 1.422260109000023e+00 1.422260108994994e+00 5.02864e-12 1.27687e-11 2 6.066888222118903e+00 6.066888222119659e+00 7.55840e-13 2.14770e-11 3 -8.751269978530447e+00 -8.751269978533740e+00 3.29337e-12 6.11120e-11 ----------------------------------------------------------------------------------------------------- 3 Se 1 2.848659782384080e+01 2.848659782383763e+01 3.16547e-12 2.26699e-11 2 -1.234180521729878e+02 -1.234180521729968e+02 9.00968e-12 6.50857e-11 3 7.441929680326243e+01 7.441929680326912e+01 6.69331e-12 2.27374e-11 ----------------------------------------------------------------------------------------------------- 4 Se 1 -4.219689209366906e+01 -4.219689209366077e+01 8.28493e-12 9.40759e-12 2 1.819586898172581e+02 1.819586898172687e+02 1.05729e-11 2.58353e-11 3 2.718902174752225e+01 2.718902174754705e+01 2.48015e-11 2.87947e-11 ----------------------------------------------------------------------------------------------------- 5 Se 1 -2.664983957334704e+02 -2.664983957334551e+02 1.52340e-11 8.37872e-11 2 -1.535460584018529e+02 -1.535460584018436e+02 9.32232e-12 8.29914e-12 3 -3.630260844093455e+02 -3.630260844093513e+02 5.79803e-12 1.62004e-11 ----------------------------------------------------------------------------------------------------- 6 Se 1 9.714510797707374e+01 9.714510797708088e+01 7.14806e-12 7.68665e-11 2 2.500367674914070e+02 2.500367674914250e+02 1.79625e-11 6.32099e-11 3 -2.013038077301249e+02 -2.013038077301213e+02 3.58114e-12 9.63496e-12 ----------------------------------------------------------------------------------------------------- 7 Se 1 2.215595568025509e+02 2.215595568025596e+02 8.64020e-12 2.09013e-10 2 -2.154142282576389e+02 -2.154142282576403e+02 1.39266e-12 1.06866e-11 3 4.565379310922963e+02 4.565379310923215e+02 2.52385e-11 5.73550e-11 ----------------------------------------------------------------------------------------------------- 8 Se 1 1.236790889810763e+02 1.236790889810831e+02 6.83542e-12 1.76925e-10 2 1.803724573516750e+02 1.803724573516818e+02 6.82121e-12 4.21210e-11 3 2.293148347410317e+01 2.293148347409333e+01 9.84457e-12 5.07931e-11 ----------------------------------------------------------------------------------------------------- 9 Se 1 4.491919686698377e+00 4.491919686698028e+00 3.49942e-13 1.59774e-11 2 2.817472160290720e-01 2.817472160341491e-01 5.07705e-12 5.20217e-11 3 9.224835122827363e+00 9.224835122827894e+00 5.31131e-13 6.03908e-10 * ----------------------------------------------------------------------------------------------------- 10 Se 1 -1.491288903555757e+02 -1.491288903555640e+02 1.16529e-11 4.74074e-11 2 3.161379674435222e+00 3.161379674429420e+00 5.80158e-12 1.11862e-10 3 -1.652735777076896e+02 -1.652735777076998e+02 1.02034e-11 5.21538e-11 ----------------------------------------------------------------------------------------------------- 11 Se 1 -2.380686476410488e+01 -2.380686476410500e+01 1.24345e-13 9.62075e-12 2 -1.638373117086732e+01 -1.638373117087531e+01 7.99005e-12 2.62652e-11 3 -1.112169125084878e+02 -1.112169125084890e+02 1.15108e-12 6.38067e-11 ----------------------------------------------------------------------------------------------------- 12 Se 1 -9.635701499070011e+00 -9.635701499076976e+00 6.96510e-12 4.54818e-11 2 2.930865901670082e+01 2.930865901670058e+01 2.38032e-13 1.56568e-11 3 -2.561993319305873e+01 -2.561993319306336e+01 4.62919e-12 2.99814e-11 ----------------------------------------------------------------------------------------------------- 13 Se 1 -1.201451732990273e+01 -1.201451732990658e+01 3.84404e-12 7.59588e-11 2 5.444208666211531e+00 5.444208666206444e+00 5.08660e-12 3.65699e-11 3 1.828291514307379e+00 1.828291514309344e+00 1.96532e-12 3.02507e-11 ----------------------------------------------------------------------------------------------------- 14 Se 1 4.176067949505486e+00 4.176067949502285e+00 3.20188e-12 8.21743e-12 2 3.725377299796005e+00 3.725377299794386e+00 1.61915e-12 1.09615e-11 3 4.177355329796991e+00 4.177355329798686e+00 1.69464e-12 2.13918e-11 ----------------------------------------------------------------------------------------------------- 15 Se 1 3.602026401610896e+01 3.602026401610820e+01 7.60281e-13 3.76588e-11 2 -5.528165495181681e+01 -5.528165495183883e+01 2.20197e-11 3.36797e-11 3 -7.586001038159532e+01 -7.586001038158841e+01 6.90648e-12 1.64562e-11 ----------------------------------------------------------------------------------------------------- 16 Se 1 2.332103640527131e+02 2.332103640527295e+02 1.63141e-11 2.07393e-10 2 2.034892920333885e+01 2.034892920333760e+01 1.25411e-12 4.59011e-12 3 3.894535561193200e+01 3.894535561193287e+01 8.66862e-13 1.75575e-11 ----------------------------------------------------------------------------------------------------- 17 Se 1 -9.180469568967194e+00 -9.180469568967695e+00 5.00933e-13 5.80975e-11 2 -9.350609878319955e+01 -9.350609878320596e+01 6.40910e-12 8.05898e-11 3 3.675465285323577e+01 3.675465285323687e+01 1.10134e-12 2.72280e-11 ----------------------------------------------------------------------------------------------------- 18 Se 1 -1.146134683739803e+02 -1.146134683739657e+02 1.46088e-11 1.56462e-11 2 3.847008527027101e+01 3.847008527026706e+01 3.94351e-12 2.80025e-11 3 1.296534355374634e+02 1.296534355374628e+02 6.25278e-13 6.38636e-11 ----------------------------------------------------------------------------------------------------- 19 Se 1 -3.313060408037907e+01 -3.313060408037516e+01 3.91509e-12 1.60583e-11 2 -6.239249591914333e+01 -6.239249591913127e+01 1.20579e-11 4.42313e-11 3 3.465127999731101e+01 3.465127999731951e+01 8.49809e-12 9.10418e-11 ----------------------------------------------------------------------------------------------------- 20 Se 1 -9.271014613283556e+01 -9.271014613283774e+01 2.17426e-12 7.15517e-11 2 -4.645665351724934e+01 -4.645665351724811e+01 1.23634e-12 2.77041e-11 3 3.064192616650625e+01 3.064192616650447e+01 1.77280e-12 1.34886e-10 ----------------------------------------------------------------------------------------------------- 21 Se 1 8.231618587244046e+01 8.231618587245248e+01 1.20224e-11 7.61702e-11 2 -6.822334630444300e+01 -6.822334630444352e+01 5.25802e-13 7.29017e-12 3 -2.533503021142578e+01 -2.533503021142627e+01 4.93827e-13 6.48512e-11 ----------------------------------------------------------------------------------------------------- 22 Se 1 -6.349383786732391e+00 -6.349383786723974e+00 8.41727e-12 1.52669e-11 2 9.471755000824598e+01 9.471755000824182e+01 4.16378e-12 2.18563e-11 3 -6.366224153906357e+01 -6.366224153905880e+01 4.76774e-12 6.27267e-11 ----------------------------------------------------------------------------------------------------- 23 Se 1 -6.486108329895420e+00 -6.486108329897680e+00 2.25953e-12 6.30083e-11 2 -7.479086842413284e+01 -7.479086842413216e+01 6.82121e-13 5.22817e-11 3 7.737100578778080e+01 7.737100578778025e+01 5.54223e-13 1.38982e-11 ----------------------------------------------------------------------------------------------------- 24 Se 1 6.777970653686516e+01 6.777970653684359e+01 2.15721e-11 6.87379e-11 2 8.907095947929507e+00 8.907095947925592e+00 3.91509e-12 1.48130e-11 3 6.340607708056320e+00 6.340607708052752e+00 3.56781e-12 8.48566e-12 ----------------------------------------------------------------------------------------------------- 25 Se 1 -6.894229705533683e+00 -6.894229705539133e+00 5.44986e-12 6.11839e-11 2 -8.288610584209383e+00 -8.288610584223312e+00 1.39284e-11 2.36824e-11 3 3.014033481750450e+01 3.014033481750478e+01 2.73559e-13 6.63967e-11 ----------------------------------------------------------------------------------------------------- 26 Se 1 -1.111945715460729e+02 -1.111945715460705e+02 2.37321e-12 4.64269e-11 2 7.895802636798668e+01 7.895802636799782e+01 1.11413e-11 1.23777e-10 3 1.699984129622582e+02 1.699984129622528e+02 5.40012e-12 3.39983e-09 * ----------------------------------------------------------------------------------------------------- 27 Se 1 4.355041335883371e+01 4.355041335881293e+01 2.07763e-11 4.35207e-11 2 1.079681984221375e+02 1.079681984221345e+02 3.01270e-12 2.95586e-11 3 -7.286371828038918e-01 -7.286371827997018e-01 4.18998e-12 4.44667e-11 ----------------------------------------------------------------------------------------------------- 28 Se 1 -2.784027570723602e-02 -2.784027570246818e-02 4.76784e-12 3.70083e-11 2 2.945918770746062e+00 2.945918770750055e+00 3.99236e-12 9.42517e-11 3 -7.427652684437498e+00 -7.427652684438908e+00 1.41043e-12 2.43716e-12 ----------------------------------------------------------------------------------------------------- 29 Se 1 1.673442129987012e+00 1.673442129983555e+00 3.45768e-12 1.36300e-10 2 -5.428187743890498e+01 -5.428187743891147e+01 6.48015e-12 2.07692e-11 3 4.769594643091446e+01 4.769594643091660e+01 2.13873e-12 5.54721e-11 ----------------------------------------------------------------------------------------------------- 30 Se 1 9.610844356648236e+00 9.610844356648428e+00 1.91847e-13 1.73959e-11 2 6.095880436336750e+01 6.095880436337701e+01 9.50706e-12 1.46841e-10 3 5.390534871629360e+01 5.390534871628831e+01 5.29354e-12 1.12401e-10 ----------------------------------------------------------------------------------------------------- 31 Se 1 1.211280907837589e+02 1.211280907837022e+02 5.67297e-11 6.83968e-11 2 -8.199836306176158e+01 -8.199836306175821e+01 3.36797e-12 3.99325e-11 3 -4.568513886611187e+00 -4.568513886605395e+00 5.79270e-12 2.61995e-11 ----------------------------------------------------------------------------------------------------- 32 Se 1 -1.072236667764920e+02 -1.072236667764932e+02 1.17950e-12 7.74207e-11 2 9.251166450165950e+01 9.251166450166947e+01 9.97602e-12 6.89511e-11 3 -5.893312534455637e+00 -5.893312534446384e+00 9.25304e-12 7.38787e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 1.71257e-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 = Sg | a0 = 3.9332485199 | (Configuration in file "config-Sg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sg 1 8.235695356458921e+00 8.235695356454668e+00 4.25260e-12 2.92442e-11 2 4.475682262092809e+00 4.475682262092175e+00 6.33271e-13 3.39027e-11 3 3.993784230186904e+00 3.993784230173256e+00 1.36486e-11 1.87126e-11 ----------------------------------------------------------------------------------------------------- 2 Sg 1 3.284758436160564e+02 3.284758436160858e+02 2.94449e-11 2.30727e-10 2 -1.877779768806456e+02 -1.877779768806403e+02 5.22959e-12 1.11044e-10 3 -1.357135422609864e+02 -1.357135422609801e+02 6.28120e-12 1.49214e-10 ----------------------------------------------------------------------------------------------------- 3 Sg 1 -8.907511161412133e+01 -8.907511161413190e+01 1.05729e-11 4.56026e-11 2 -4.778135442632674e+01 -4.778135442634145e+01 1.47153e-11 3.18039e-11 3 -9.530292597111369e+01 -9.530292597111020e+01 3.49587e-12 1.88436e-11 ----------------------------------------------------------------------------------------------------- 4 Sg 1 -2.077781538166282e+02 -2.077781538166346e+02 6.36646e-12 1.03739e-11 2 -1.492264642462242e+02 -1.492264642462261e+02 1.84741e-12 1.19144e-10 3 1.356773944205155e+02 1.356773944205347e+02 1.91847e-11 4.47926e-11 ----------------------------------------------------------------------------------------------------- 5 Sg 1 -2.334418940457356e+02 -2.334418940457167e+02 1.88152e-11 6.29541e-11 2 -6.968233200489806e+01 -6.968233200490268e+01 4.61853e-12 5.04485e-11 3 -2.252234312275501e+02 -2.252234312275417e+02 8.46967e-12 8.71410e-11 ----------------------------------------------------------------------------------------------------- 6 Sg 1 5.912556764686006e+01 5.912556764686546e+01 5.40012e-12 3.31397e-11 2 5.999183442924244e+01 5.999183442924670e+01 4.26326e-12 3.45821e-11 3 -7.633483291632857e+00 -7.633483291595270e+00 3.75877e-11 2.96998e-11 ----------------------------------------------------------------------------------------------------- 7 Sg 1 1.736448984814830e+02 1.736448984814612e+02 2.18279e-11 9.14895e-11 2 -4.189863006450685e+01 -4.189863006449870e+01 8.14993e-12 6.78568e-11 3 1.675453029121779e+02 1.675453029121586e+02 1.92415e-11 9.36495e-11 ----------------------------------------------------------------------------------------------------- 8 Sg 1 2.802995074047684e+01 2.802995074046342e+01 1.34150e-11 1.39977e-10 2 2.066049659303883e+02 2.066049659303604e+02 2.78817e-11 9.95328e-11 3 -5.107448308351659e+01 -5.107448308351302e+01 3.56692e-12 5.26938e-11 ----------------------------------------------------------------------------------------------------- 9 Sg 1 -2.119422749445419e+02 -2.119422749445619e+02 1.99520e-11 2.18421e-10 2 1.853161060033567e+02 1.853161060033827e+02 2.60343e-11 5.70424e-11 3 -3.907108708599697e+01 -3.907108708598361e+01 1.33582e-11 4.39044e-11 ----------------------------------------------------------------------------------------------------- 10 Sg 1 -5.069945291795369e+01 -5.069945291796645e+01 1.27613e-11 9.96394e-11 2 3.827354490544089e+01 3.827354490542522e+01 1.56746e-11 5.29852e-11 3 2.595172797820464e+00 2.595172797834955e+00 1.44915e-11 6.11955e-11 ----------------------------------------------------------------------------------------------------- 11 Sg 1 1.239760127006388e+02 1.239760127006587e+02 1.98810e-11 7.06848e-11 2 1.337661845978392e+02 1.337661845978335e+02 5.71276e-12 5.04770e-11 3 -3.680627040502188e+00 -3.680627040499598e+00 2.58948e-12 4.19265e-11 ----------------------------------------------------------------------------------------------------- 12 Sg 1 2.610967540931712e+00 2.610967540947233e+00 1.55214e-11 1.34435e-10 2 3.704915630353368e+00 3.704915630365369e+00 1.20006e-11 5.99822e-11 3 -8.212187752818256e+00 -8.212187752804908e+00 1.33475e-11 1.32870e-10 ----------------------------------------------------------------------------------------------------- 13 Sg 1 -1.313916802956924e+02 -1.313916802956909e+02 1.42109e-12 1.20087e-09 * 2 -9.668752508805321e+01 -9.668752508805301e+01 1.98952e-13 1.86034e-10 3 -1.952611750491700e+02 -1.952611750491435e+02 2.64890e-11 1.59332e-10 ----------------------------------------------------------------------------------------------------- 14 Sg 1 3.434792899694112e+01 3.434792899694777e+01 6.65068e-12 1.80130e-10 2 3.218500273487895e+01 3.218500273488153e+01 2.57927e-12 3.82556e-11 3 -4.268953462714233e+01 -4.268953462713689e+01 5.43565e-12 2.17334e-10 ----------------------------------------------------------------------------------------------------- 15 Sg 1 3.530975464392894e+02 3.530975464392396e+02 4.98517e-11 4.81577e-10 * 2 -2.464885029109686e+02 -2.464885029109912e+02 2.25668e-11 8.06608e-11 3 1.522291527812852e+02 1.522291527813187e+02 3.34808e-11 1.93467e-10 ----------------------------------------------------------------------------------------------------- 16 Sg 1 -2.701996205528261e+02 -2.701996205528033e+02 2.27942e-11 1.03398e-10 2 2.917026978038172e+02 2.917026978038133e+02 3.92220e-12 9.48148e-11 3 -7.348814255936880e+00 -7.348814255919939e+00 1.69411e-11 1.11733e-12 ----------------------------------------------------------------------------------------------------- 17 Sg 1 -1.790133926790311e+01 -1.790133926790170e+01 1.40687e-12 2.69580e-11 2 -1.285912929807211e+00 -1.285912929807154e+00 5.75096e-14 4.07787e-11 3 -8.931287343990926e+00 -8.931287344002637e+00 1.17115e-11 5.64206e-11 ----------------------------------------------------------------------------------------------------- 18 Sg 1 -1.479769900391704e+02 -1.479769900391707e+02 2.84217e-13 9.12905e-11 2 1.159638754919747e+02 1.159638754919790e+02 4.22062e-12 1.45377e-11 3 -1.653547326860522e+02 -1.653547326860406e+02 1.15961e-11 1.25851e-10 ----------------------------------------------------------------------------------------------------- 19 Sg 1 -8.330061024877162e+01 -8.330061024877412e+01 2.50111e-12 1.98696e-10 2 -1.837798856392332e+02 -1.837798856392400e+02 6.82121e-12 1.93126e-10 3 1.052964201874951e+02 1.052964201875040e+02 8.83915e-12 1.57669e-10 ----------------------------------------------------------------------------------------------------- 20 Sg 1 -8.424940167518425e+01 -8.424940167519722e+01 1.29745e-11 2.42139e-10 2 -6.313993997375330e+01 -6.313993997374806e+01 5.24381e-12 9.36780e-11 3 2.306741324590391e+01 2.306741324589164e+01 1.22675e-11 7.94458e-11 ----------------------------------------------------------------------------------------------------- 21 Sg 1 1.502038830820324e+02 1.502038830819862e+02 4.61569e-11 7.40954e-11 2 -1.644378023265065e+02 -1.644378023264704e+02 3.60671e-11 2.27686e-10 3 1.427920927458518e+02 1.427920927458308e+02 2.10036e-11 1.80421e-10 ----------------------------------------------------------------------------------------------------- 22 Sg 1 -1.774725653787353e+01 -1.774725653783873e+01 3.48059e-11 6.11173e-11 2 -1.327238299615883e+01 -1.327238299613048e+01 2.83507e-11 2.17041e-10 3 4.322401406645724e+00 4.322401406633280e+00 1.24443e-11 7.09788e-11 ----------------------------------------------------------------------------------------------------- 23 Sg 1 -7.663429914886779e+00 -7.663429914894304e+00 7.52554e-12 7.56204e-11 2 7.878131957806649e+00 7.878131957809585e+00 2.93632e-12 6.39515e-11 3 -9.346006860942996e+00 -9.346006860940161e+00 2.83507e-12 9.77991e-11 ----------------------------------------------------------------------------------------------------- 24 Sg 1 1.900174724291986e+02 1.900174724291423e+02 5.63602e-11 7.37259e-11 2 1.071711874743357e+02 1.071711874743323e+02 3.32534e-12 1.88777e-10 3 8.720082789644547e+01 8.720082789645473e+01 9.25127e-12 1.12351e-10 ----------------------------------------------------------------------------------------------------- 25 Sg 1 -5.075036221736980e+01 -5.075036221737296e+01 3.15481e-12 4.67395e-11 2 5.242910546484005e+00 5.242910546459639e+00 2.43654e-11 1.70054e-10 3 1.364488224350860e+01 1.364488224350320e+01 5.40190e-12 8.78444e-11 ----------------------------------------------------------------------------------------------------- 26 Sg 1 7.271997850346465e+01 7.271997850346339e+01 1.25056e-12 2.52172e-10 2 2.275498864629033e+01 2.275498864626683e+01 2.34976e-11 4.79972e-11 3 -8.839015950739758e+01 -8.839015950731839e+01 7.91971e-11 1.05800e-10 ----------------------------------------------------------------------------------------------------- 27 Sg 1 1.285610783424375e+02 1.285610783424515e+02 1.40119e-11 3.34580e-10 2 4.996820539886421e+01 4.996820539883009e+01 3.41203e-11 1.74943e-10 3 5.189292138470113e+01 5.189292138469659e+01 4.54037e-12 6.73097e-11 ----------------------------------------------------------------------------------------------------- 28 Sg 1 -1.063651163798442e+02 -1.063651163798543e+02 1.01892e-11 1.21247e-10 2 4.318412762906436e+01 4.318412762904696e+01 1.74012e-11 1.10759e-10 3 8.160486332830865e+01 8.160486332830017e+01 8.48388e-12 1.43245e-11 ----------------------------------------------------------------------------------------------------- 29 Sg 1 2.319231252535375e+01 2.319231252535005e+01 3.70193e-12 2.52030e-11 2 -3.423129519157383e+01 -3.423129519159744e+01 2.36113e-11 1.24814e-10 3 5.727576819503193e+01 5.727576819504776e+01 1.58309e-11 1.08614e-10 ----------------------------------------------------------------------------------------------------- 30 Sg 1 1.127791644515378e+02 1.127791644515461e+02 8.29914e-12 1.19670e-10 2 1.714100435988173e+01 1.714100435988792e+01 6.19238e-12 4.64411e-11 3 -1.557851402110139e+01 -1.557851402109853e+01 2.86171e-12 1.70871e-10 ----------------------------------------------------------------------------------------------------- 31 Sg 1 9.415510153213219e+01 9.415510153211791e+01 1.42819e-11 1.15449e-10 2 -1.216356328411734e+02 -1.216356328411747e+02 1.27898e-12 8.36451e-11 3 3.961332277540968e+00 3.961332277547887e+00 6.91935e-12 8.21059e-11 ----------------------------------------------------------------------------------------------------- 32 Sg 1 -1.726907079167902e+02 -1.726907079168003e+02 1.00613e-11 1.61378e-10 2 9.600027171771778e+01 9.600027171769516e+01 2.26237e-11 1.29972e-10 3 6.571226201243199e+01 6.571226201241024e+01 2.17568e-11 1.05331e-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 dicontinuities. Maximum error obtained for particle = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 5.94468e-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 = 3.05308818817 | (Configuration in file "config-Si.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Si 1 -2.305090824163014e+01 -2.305090824161677e+01 1.33724e-11 1.13985e-10 2 -3.918305287343612e+00 -3.918305287347375e+00 3.76366e-12 1.46907e-10 3 -1.580466025683000e+01 -1.580466025683302e+01 3.01625e-12 6.97362e-11 ----------------------------------------------------------------------------------------------------- 2 Si 1 -1.712487453712257e+02 -1.712487453712219e+02 3.86535e-12 6.32554e-10 2 2.901650311392493e+01 2.901650311394936e+01 2.44356e-11 4.90736e-11 3 -8.133246907880488e+01 -8.133246907877394e+01 3.09370e-11 2.41016e-11 ----------------------------------------------------------------------------------------------------- 3 Si 1 -3.058600413741722e+02 -3.058600413741536e+02 1.85878e-11 6.24709e-11 2 -9.467173973640246e+01 -9.467173973640330e+01 8.38440e-13 2.13717e-10 3 3.738175934640704e+02 3.738175934640541e+02 1.62572e-11 1.23634e-10 ----------------------------------------------------------------------------------------------------- 4 Si 1 -4.356856567098091e+00 -4.356856567103544e+00 5.45342e-12 8.05143e-11 2 2.735361930920246e+01 2.735361930920156e+01 8.98837e-13 4.46470e-11 3 -1.461585773845099e+01 -1.461585773844681e+01 4.17444e-12 1.40555e-09 * ----------------------------------------------------------------------------------------------------- 5 Si 1 3.613041970396801e+02 3.613041970396889e+02 8.75389e-12 1.87526e-10 2 -3.557580241855582e+01 -3.557580241856239e+01 6.56541e-12 2.17547e-10 3 -3.319650484196097e+02 -3.319650484195385e+02 7.12248e-11 8.45830e-11 ----------------------------------------------------------------------------------------------------- 6 Si 1 3.880779071451494e+01 3.880779071450723e+01 7.70939e-12 3.54916e-11 2 -2.195890200518753e+02 -2.195890200518749e+02 3.69482e-13 9.41611e-11 3 -1.455784355204691e+02 -1.455784355204536e+02 1.55751e-11 1.44098e-11 ----------------------------------------------------------------------------------------------------- 7 Si 1 -6.431848056087025e+00 -6.431848056116352e+00 2.93268e-11 9.76907e-11 2 -9.981166530929975e+02 -9.981166530930865e+02 8.90168e-11 1.59048e-10 3 -6.122287084164275e+02 -6.122287084164129e+02 1.45519e-11 3.67663e-10 ----------------------------------------------------------------------------------------------------- 8 Si 1 5.553854396161670e+01 5.553854396162126e+01 4.56168e-12 2.99920e-11 2 -7.259445367517570e+02 -7.259445367517611e+02 4.09273e-12 2.08502e-10 3 8.502736558366286e+02 8.502736558366420e+02 1.34150e-11 5.99130e-11 ----------------------------------------------------------------------------------------------------- 9 Si 1 -7.460865760631931e+00 -7.460865760635667e+00 3.73568e-12 3.49445e-11 2 -6.771629149396726e+01 -6.771629149394678e+01 2.04778e-11 1.30157e-10 3 -6.478947501245786e+01 -6.478947501244969e+01 8.17124e-12 1.39750e-10 ----------------------------------------------------------------------------------------------------- 10 Si 1 1.735175043906684e+01 1.735175043905466e+01 1.21787e-11 1.53040e-10 2 8.994327647725959e-01 8.994327647939617e-01 2.13658e-11 9.95318e-11 3 7.887841886783026e+00 7.887841886802273e+00 1.92477e-11 1.19965e-10 ----------------------------------------------------------------------------------------------------- 11 Si 1 -2.935581402521082e+02 -2.935581402520882e+02 2.00089e-11 8.50946e-11 2 -1.033711984990521e+02 -1.033711984990411e+02 1.09139e-11 1.54586e-10 3 -3.543727052593232e+02 -3.543727052592862e+02 3.69482e-11 3.37650e-11 ----------------------------------------------------------------------------------------------------- 12 Si 1 -1.309560869161442e+01 -1.309560869161466e+01 2.36255e-13 2.69116e-10 2 1.176297215424906e+02 1.176297215424935e+02 2.94165e-12 2.67669e-09 * 3 -1.280693436102213e+01 -1.280693436094058e+01 8.15561e-11 8.57477e-09 * ----------------------------------------------------------------------------------------------------- 13 Si 1 1.654613511197131e+02 1.654613511196262e+02 8.68567e-11 3.82670e-10 2 7.278817986702328e+02 7.278817986702561e+02 2.33058e-11 3.89946e-10 3 -8.313047472206657e+02 -8.313047472207242e+02 5.84350e-11 4.41219e-10 ----------------------------------------------------------------------------------------------------- 14 Si 1 -2.904881133620232e+00 -2.904881133619992e+00 2.40252e-13 7.37654e-11 2 7.886049084478543e+01 7.886049084477101e+01 1.44240e-11 1.21659e-10 3 -4.713031185078784e+01 -4.713031185077561e+01 1.22284e-11 1.31266e-10 ----------------------------------------------------------------------------------------------------- 15 Si 1 -2.116839991399133e+01 -2.116839991402523e+01 3.39035e-11 1.06940e-10 2 1.374189786837472e+02 1.374189786837270e+02 2.02363e-11 2.43290e-10 3 2.168932478161319e+02 2.168932478161083e+02 2.36184e-11 3.32534e-11 ----------------------------------------------------------------------------------------------------- 16 Si 1 3.925696456366355e+02 3.925696456366456e+02 1.01181e-11 1.89289e-10 2 2.815527704366343e+02 2.815527704367041e+02 6.98037e-11 3.27873e-10 3 -5.968305918699363e+02 -5.968305918698935e+02 4.27463e-11 1.04137e-10 ----------------------------------------------------------------------------------------------------- 17 Si 1 -9.025182993778131e+01 -9.025182993777265e+01 8.65441e-12 3.79288e-10 2 -9.776268142524982e+01 -9.776268142525171e+01 1.89004e-12 1.37504e-10 3 -1.170769784267387e+00 -1.170769784221912e+00 4.54756e-11 6.22478e-11 ----------------------------------------------------------------------------------------------------- 18 Si 1 7.370444073090231e+01 7.370444073091868e+01 1.63709e-11 2.09056e-10 2 1.647871341914346e+02 1.647871341914268e+02 7.81597e-12 3.50440e-11 3 -6.305371624586354e+01 -6.305371624594881e+01 8.52722e-11 1.89651e-10 ----------------------------------------------------------------------------------------------------- 19 Si 1 -3.846623629461777e+01 -3.846623629465704e+01 3.92646e-11 5.35323e-11 2 -5.549041668876139e+01 -5.549041668881728e+01 5.58842e-11 2.30280e-10 3 1.132555927889816e+02 1.132555927889179e+02 6.37499e-11 1.37689e-10 ----------------------------------------------------------------------------------------------------- 20 Si 1 -4.075594846861483e+01 -4.075594846860728e+01 7.54596e-12 1.38861e-10 2 -3.054013861655308e+01 -3.054013861653008e+01 2.30003e-11 1.42595e-10 3 8.986522634890289e+00 8.986522634893024e+00 2.73559e-12 1.27184e-10 ----------------------------------------------------------------------------------------------------- 21 Si 1 -3.505333325285604e+01 -3.505333325285261e+01 3.43192e-12 1.17737e-10 2 -1.685918774787340e+01 -1.685918774782818e+01 4.52154e-11 5.72484e-11 3 -7.236975142292100e+01 -7.236975142288500e+01 3.59961e-11 7.27880e-11 ----------------------------------------------------------------------------------------------------- 22 Si 1 5.499655002293667e+01 5.499655002290693e+01 2.97433e-11 3.49260e-10 2 1.008311471209051e+03 1.008311471208960e+03 9.03810e-11 1.60753e-10 3 5.869804224552414e+02 5.869804224552537e+02 1.22782e-11 3.26395e-10 ----------------------------------------------------------------------------------------------------- 23 Si 1 5.313222056757425e+01 5.313222056757094e+01 3.31113e-12 4.38618e-11 2 -2.340021362631431e+00 -2.340021362652956e+00 2.15250e-11 3.55902e-11 3 4.081787986980482e+01 4.081787986978970e+01 1.51203e-11 1.63951e-10 ----------------------------------------------------------------------------------------------------- 24 Si 1 -2.566537823067498e+00 -2.566537823062029e+00 5.46807e-12 7.02345e-11 2 -8.347669864918306e-01 -8.347669864826976e-01 9.13292e-12 1.88906e-10 3 3.756739939005770e+00 3.756739938950183e+00 5.55871e-11 1.90937e-10 ----------------------------------------------------------------------------------------------------- 25 Si 1 -2.613861544009662e+02 -2.613861544010346e+02 6.83826e-11 2.23281e-10 2 -2.986657488864094e+02 -2.986657488864035e+02 5.91172e-12 3.17186e-11 3 -1.050216307713703e+02 -1.050216307713651e+02 5.15854e-12 1.72093e-11 ----------------------------------------------------------------------------------------------------- 26 Si 1 -9.163747406867233e+02 -9.163747406866232e+02 1.00044e-10 1.54500e-10 2 8.723260321427689e+02 8.723260321428676e+02 9.86802e-11 5.13523e-10 3 5.536289048223448e+02 5.536289048223933e+02 4.85443e-11 1.32673e-10 ----------------------------------------------------------------------------------------------------- 27 Si 1 1.605930094596529e+03 1.605930094596436e+03 9.20863e-11 6.53472e-10 2 -1.266854825078334e+03 -1.266854825078331e+03 2.72848e-12 9.25638e-10 3 3.169682202924586e+02 3.169682202924485e+02 1.01181e-11 9.23308e-10 ----------------------------------------------------------------------------------------------------- 28 Si 1 -1.541731522065274e+03 -1.541731522065282e+03 8.18545e-12 4.98403e-10 2 1.385986318057011e+03 1.385986318056634e+03 3.77668e-10 6.02085e-10 3 -5.313151221743362e+01 -5.313151221745609e+01 2.24745e-11 1.05425e-09 ----------------------------------------------------------------------------------------------------- 29 Si 1 9.378773215273807e+02 9.378773215273904e+02 9.77707e-12 5.36488e-09 * 2 -8.251020665835731e+02 -8.251020665833923e+02 1.80762e-10 3.47882e-10 3 3.263912409650572e+02 3.263912409651269e+02 6.96900e-11 1.92892e-09 * ----------------------------------------------------------------------------------------------------- 30 Si 1 1.388607070950075e+02 1.388607070950160e+02 8.46967e-12 1.08258e-10 2 9.230644720962239e+00 9.230644721007325e+00 4.50857e-11 3.31587e-10 3 -1.420414092253634e+02 -1.420414092253666e+02 3.24007e-12 2.07484e-09 * ----------------------------------------------------------------------------------------------------- 31 Si 1 7.020947265698521e+00 7.020947265698751e+00 2.30038e-13 2.25817e-10 2 -7.780087869454020e+00 -7.780087869496904e+00 4.28839e-11 1.93880e-11 3 -6.249594986618083e+00 -6.249594986622625e+00 4.54214e-12 5.19158e-11 ----------------------------------------------------------------------------------------------------- 32 Si 1 -1.268329624251761e+02 -1.268329624251118e+02 6.43183e-11 2.29662e-10 2 9.878572890264483e+00 9.878572890283975e+00 1.94920e-11 4.96296e-11 3 1.521404668872241e+02 1.521404668872185e+02 5.54223e-12 4.25928e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 3.88425e-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 = 5.44603824615 | (Configuration in file "config-Sm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 -2.652887368273431e+00 -2.652887368273524e+00 9.28146e-14 3.58513e-12 2 -2.390727720520452e+00 -2.390727720520244e+00 2.07834e-13 4.31433e-12 3 -7.000982355830628e-01 -7.000982355827696e-01 2.93210e-13 2.16471e-12 ----------------------------------------------------------------------------------------------------- 2 Sm 1 2.900228898996145e+00 2.900228898995978e+00 1.67422e-13 1.64624e-12 2 8.611545245688196e+00 8.611545245686589e+00 1.60760e-12 1.73195e-12 3 -9.040433713946566e+00 -9.040433713946719e+00 1.52767e-13 8.77520e-13 ----------------------------------------------------------------------------------------------------- 3 Sm 1 -6.535312180545670e+00 -6.535312180545577e+00 9.32587e-14 1.07736e-12 2 -1.472341617828278e+01 -1.472341617828404e+01 1.25588e-12 3.40172e-12 3 6.325453496921439e+00 6.325453496922194e+00 7.55840e-13 1.48059e-12 ----------------------------------------------------------------------------------------------------- 4 Sm 1 -2.776176011120899e+00 -2.776176011121359e+00 4.60076e-13 1.90630e-11 2 -2.202051407099373e+00 -2.202051407098671e+00 7.02105e-13 1.38023e-12 3 -6.268236347163116e-01 -6.268236347167625e-01 4.50862e-13 4.34153e-12 ----------------------------------------------------------------------------------------------------- 5 Sm 1 -2.250046685054595e+00 -2.250046685054931e+00 3.36176e-13 5.52047e-12 2 -1.836905276361222e+00 -1.836905276362609e+00 1.38667e-12 2.86104e-12 3 -2.185709944355666e+00 -2.185709944358448e+00 2.78177e-12 4.91873e-12 ----------------------------------------------------------------------------------------------------- 6 Sm 1 1.295976151109736e+00 1.295976151109624e+00 1.11910e-13 3.24851e-13 2 2.106893522204246e+00 2.106893522204365e+00 1.19016e-13 1.80522e-12 3 -8.798930587322517e-01 -8.798930587319449e-01 3.06755e-13 4.37358e-11 * ----------------------------------------------------------------------------------------------------- 7 Sm 1 1.653371628291319e+00 1.653371628291808e+00 4.88720e-13 4.69558e-12 2 -1.623464990876936e+00 -1.623464990877322e+00 3.86136e-13 7.05369e-12 3 2.015649548191342e+00 2.015649548190916e+00 4.25882e-13 7.12230e-12 ----------------------------------------------------------------------------------------------------- 8 Sm 1 1.045325560663631e+01 1.045325560663392e+01 2.39275e-12 8.97238e-12 2 9.392799870624975e+00 9.392799870623959e+00 1.01608e-12 4.74465e-12 3 6.713489160288417e-01 6.713489160271514e-01 1.69031e-12 2.47113e-12 ----------------------------------------------------------------------------------------------------- 9 Sm 1 -5.876851428209890e-01 -5.876851428208160e-01 1.73084e-13 4.89842e-12 2 -1.192938106506653e+00 -1.192938106505543e+00 1.11067e-12 1.98330e-12 3 -1.594214192540432e+00 -1.594214192540774e+00 3.41949e-13 2.39258e-11 ----------------------------------------------------------------------------------------------------- 10 Sm 1 8.861687597060405e-01 8.861687597066911e-01 6.50591e-13 2.82019e-12 2 4.141805632130083e-01 4.141805632134684e-01 4.60076e-13 1.34316e-11 3 -5.138804147895487e-01 -5.138804147890731e-01 4.75620e-13 2.84894e-12 ----------------------------------------------------------------------------------------------------- 11 Sm 1 -8.199975042430241e+00 -8.199975042430236e+00 5.32907e-15 7.41807e-12 2 -7.381444445208845e+00 -7.381444445209483e+00 6.37712e-13 3.84492e-12 3 2.287283922402363e+00 2.287283922402028e+00 3.35287e-13 1.10725e-11 ----------------------------------------------------------------------------------------------------- 12 Sm 1 3.709869657148243e-01 3.709869657143687e-01 4.55525e-13 3.74034e-12 2 9.226192034017762e-01 9.226192034021022e-01 3.26073e-13 3.92075e-12 3 1.760821769574665e+00 1.760821769573732e+00 9.32809e-13 2.86415e-12 ----------------------------------------------------------------------------------------------------- 13 Sm 1 -3.634980972005979e+00 -3.634980972003387e+00 2.59215e-12 4.74953e-12 2 -2.611022670958032e+00 -2.611022670957764e+00 2.67786e-13 5.30864e-12 3 -5.651883673957083e+00 -5.651883673955988e+00 1.09512e-12 6.84341e-12 ----------------------------------------------------------------------------------------------------- 14 Sm 1 8.690826378227378e-01 8.690826378230678e-01 3.30069e-13 3.41305e-12 2 1.101387377165035e+00 1.101387377164331e+00 7.04103e-13 1.00786e-12 3 2.258046330878168e-01 2.258046330880928e-01 2.76001e-13 1.89905e-11 ----------------------------------------------------------------------------------------------------- 15 Sm 1 3.011238512994614e+00 3.011238512994898e+00 2.83329e-13 3.40306e-12 2 -2.705091593298326e+00 -2.705091593298227e+00 9.94760e-14 5.21938e-12 3 2.144451469156138e+00 2.144451469161898e+00 5.76028e-12 6.08846e-12 ----------------------------------------------------------------------------------------------------- 16 Sm 1 5.650710648343743e+00 5.650710648345962e+00 2.21867e-12 7.06724e-12 2 9.627660920927072e+00 9.627660920926514e+00 5.57776e-13 2.27480e-11 3 -1.927271718687555e+00 -1.927271718687273e+00 2.82441e-13 6.34670e-12 ----------------------------------------------------------------------------------------------------- 17 Sm 1 5.429941794239671e-01 5.429941794203457e-01 3.62144e-12 2.67120e-12 2 -1.253798022125137e+00 -1.253798022127781e+00 2.64366e-12 2.58320e-11 3 -1.720795201495421e+00 -1.720795201494584e+00 8.36886e-13 8.36842e-12 ----------------------------------------------------------------------------------------------------- 18 Sm 1 6.330591721175745e-01 6.330591721187614e-01 1.18694e-12 3.89033e-12 2 -1.839488787089087e+00 -1.839488787087610e+00 1.47771e-12 1.43729e-12 3 -1.220072281324362e-01 -1.220072281338339e-01 1.39769e-12 4.76308e-12 ----------------------------------------------------------------------------------------------------- 19 Sm 1 -3.897148370584556e-01 -3.897148370588229e-01 3.67373e-13 1.33576e-11 2 -1.419655077782038e+00 -1.419655077784676e+00 2.63811e-12 1.13960e-11 3 2.297803349134546e+00 2.297803349133804e+00 7.42517e-13 9.19176e-12 ----------------------------------------------------------------------------------------------------- 20 Sm 1 -3.752692242501847e+00 -3.752692242500492e+00 1.35492e-12 1.51523e-11 2 1.729810788925528e+00 1.729810788925943e+00 4.15001e-13 3.33986e-11 3 2.041239854553756e+00 2.041239854553245e+00 5.11147e-13 1.06346e-11 ----------------------------------------------------------------------------------------------------- 21 Sm 1 8.156577168676121e-01 8.156577168657012e-01 1.91092e-12 7.29294e-12 2 -1.616408154158255e+00 -1.616408154156986e+00 1.26854e-12 2.09592e-11 3 -5.594271959338499e+00 -5.594271959338442e+00 5.68434e-14 9.26725e-12 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.495979041741258e+00 1.495979041740681e+00 5.76872e-13 4.13380e-12 2 1.339441345792486e+00 1.339441345791049e+00 1.43663e-12 1.25690e-10 * 3 -2.841308327583710e+00 -2.841308327583155e+00 5.55556e-13 2.84612e-11 ----------------------------------------------------------------------------------------------------- 23 Sm 1 2.470999943473648e+00 2.470999943473588e+00 6.08402e-14 6.13465e-12 2 -2.092284742314092e+00 -2.092284742318720e+00 4.62785e-12 1.87499e-11 3 2.484455900276862e+00 2.484455900277788e+00 9.25038e-13 2.76490e-12 ----------------------------------------------------------------------------------------------------- 24 Sm 1 -3.551590389933776e+00 -3.551590389932276e+00 1.50013e-12 2.18257e-11 2 -2.521320944765460e-01 -2.521320944756576e-01 8.88400e-13 2.87304e-12 3 3.747487057419054e+00 3.747487057418695e+00 3.59268e-13 1.41664e-12 ----------------------------------------------------------------------------------------------------- 25 Sm 1 -1.436345283758332e+00 -1.436345283756413e+00 1.91891e-12 1.63158e-11 2 4.076793029984228e+00 4.076793029985282e+00 1.05427e-12 9.34897e-12 3 2.130640757731659e+00 2.130640757730798e+00 8.60645e-13 5.93881e-12 ----------------------------------------------------------------------------------------------------- 26 Sm 1 -3.402800969457133e+00 -3.402800969455824e+00 1.30962e-12 1.32316e-11 2 1.720902963911406e-01 1.720902963895728e-01 1.56777e-12 3.23896e-12 3 -8.359493277031058e-01 -8.359493276999718e-01 3.13405e-12 7.00440e-12 ----------------------------------------------------------------------------------------------------- 27 Sm 1 9.247982845001902e-01 9.247982845010866e-01 8.96394e-13 1.11677e-11 2 3.897380800910937e+00 3.897380800909640e+00 1.29674e-12 2.71942e-11 3 2.956266045713858e+00 2.956266045713368e+00 4.90274e-13 7.19513e-12 ----------------------------------------------------------------------------------------------------- 28 Sm 1 3.496292430679818e-01 3.496292430602252e-01 7.75657e-12 1.56092e-11 2 -6.300931600444801e-01 -6.300931600444997e-01 1.95399e-14 2.50300e-12 3 -3.665655092373662e-01 -3.665655092366099e-01 7.56395e-13 8.92914e-12 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -6.323781342366996e+00 -6.323781342365534e+00 1.46105e-12 1.46807e-11 2 -7.939831333701922e+00 -7.939831333700657e+00 1.26477e-12 5.40190e-12 3 -3.397037600485206e+00 -3.397037600484382e+00 8.23341e-13 6.17639e-12 ----------------------------------------------------------------------------------------------------- 30 Sm 1 7.750615463574357e+00 7.750615463575045e+00 6.87450e-13 1.71685e-11 2 7.326659175246633e+00 7.326659175245224e+00 1.40865e-12 2.57394e-12 3 2.273238559307088e+00 2.273238559308347e+00 1.25855e-12 5.24780e-12 ----------------------------------------------------------------------------------------------------- 31 Sm 1 2.333822773385097e+00 2.333822773384620e+00 4.77396e-13 9.94715e-12 2 1.288145786414129e+00 1.288145786413900e+00 2.28484e-13 6.26166e-12 3 1.365812100870536e+00 1.365812100871184e+00 6.48148e-13 1.08424e-12 ----------------------------------------------------------------------------------------------------- 32 Sm 1 1.085412839561176e+00 1.085412839558999e+00 2.17648e-12 9.70690e-12 2 1.703345833914784e+00 1.703345833915865e+00 1.08180e-12 4.05054e-12 3 3.270386360914255e+00 3.270386360914316e+00 6.12843e-14 1.45848e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 1: |F_model - F_numer| error = ----------------------- = 2.21851e-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 = 3.82322978973 | (Configuration in file "config-Sn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sn 1 -8.587030401404297e+00 -8.587030401405658e+00 1.36069e-12 4.90168e-11 2 -4.191266346327350e+00 -4.191266346329656e+00 2.30660e-12 2.26521e-11 3 -5.077412064396681e+00 -5.077412064392151e+00 4.52971e-12 1.44889e-11 ----------------------------------------------------------------------------------------------------- 2 Sn 1 3.299046742417055e+01 3.299046742417251e+01 1.96110e-12 6.59881e-11 2 -6.310835317832018e+01 -6.310835317832326e+01 3.08376e-12 3.56728e-10 * 3 -8.827538285462978e+01 -8.827538285464649e+01 1.67120e-11 1.75362e-11 ----------------------------------------------------------------------------------------------------- 3 Sn 1 -2.419037149066213e+01 -2.419037149066449e+01 2.35545e-12 1.88258e-11 2 -2.773865348350354e+01 -2.773865348350770e+01 4.16023e-12 3.56195e-11 3 1.351889721659003e+01 1.351889721658992e+01 1.06581e-13 8.19433e-12 ----------------------------------------------------------------------------------------------------- 4 Sn 1 -4.205397022878918e+01 -4.205397022878640e+01 2.78533e-12 2.89333e-11 2 -2.777544687001620e+01 -2.777544687001644e+01 2.38032e-13 4.58655e-12 3 2.631608359329954e+01 2.631608359330066e+01 1.12266e-12 6.31317e-12 ----------------------------------------------------------------------------------------------------- 5 Sn 1 -1.225066479874399e+01 -1.225066479874202e+01 1.96998e-12 6.44462e-12 2 -3.288389535460712e+00 -3.288389535458099e+00 2.61302e-12 5.26690e-12 3 -2.525375874810926e+01 -2.525375874811143e+01 2.17071e-12 1.21361e-11 ----------------------------------------------------------------------------------------------------- 6 Sn 1 3.624811991239089e+01 3.624811991239640e+01 5.50671e-12 4.63913e-11 2 -3.587862118488842e+01 -3.587862118489053e+01 2.11031e-12 9.58806e-11 3 -1.546425373524866e+01 -1.546425373525208e+01 3.42837e-12 2.79510e-11 ----------------------------------------------------------------------------------------------------- 7 Sn 1 2.912614291579222e+01 2.912614291579156e+01 6.60805e-13 1.05871e-12 2 -1.533163745271796e+01 -1.533163745271959e+01 1.63070e-12 1.66942e-11 3 1.342846283316651e+01 1.342846283318355e+01 1.70388e-11 1.67297e-11 ----------------------------------------------------------------------------------------------------- 8 Sn 1 1.870194220330762e+00 1.870194220330500e+00 2.61791e-13 1.17804e-11 2 8.523551331136304e+01 8.523551331137030e+01 7.26175e-12 9.46443e-12 3 -5.841412571823411e+01 -5.841412571823349e+01 6.18172e-13 1.45661e-11 ----------------------------------------------------------------------------------------------------- 9 Sn 1 -2.835191632026013e+01 -2.835191632025596e+01 4.17089e-12 1.84777e-11 2 3.154384652502777e+00 3.154384652507652e+00 4.87566e-12 3.34195e-11 3 -3.462544033429585e+01 -3.462544033429743e+01 1.57740e-12 3.27773e-11 ----------------------------------------------------------------------------------------------------- 10 Sn 1 -3.131061542313613e+01 -3.131061542314220e+01 6.07159e-12 2.03642e-11 2 1.668380411109390e+01 1.668380411109323e+01 6.60805e-13 2.49329e-11 3 -6.367375318111959e+01 -6.367375318111530e+01 4.28457e-12 3.04539e-11 ----------------------------------------------------------------------------------------------------- 11 Sn 1 4.018656465128573e+01 4.018656465128138e+01 4.34852e-12 6.89724e-11 2 6.939691570089570e+01 6.939691570090756e+01 1.18519e-11 2.28511e-11 3 1.049990084628667e+02 1.049990084628563e+02 1.03881e-11 1.14539e-11 ----------------------------------------------------------------------------------------------------- 12 Sn 1 -5.853381587739702e+00 -5.853381587742945e+00 3.24274e-12 3.53690e-11 2 9.024832939954406e+00 9.024832939952477e+00 1.92912e-12 6.66667e-12 3 1.146924209752281e+01 1.146924209752659e+01 3.78186e-12 3.12461e-11 ----------------------------------------------------------------------------------------------------- 13 Sn 1 -6.176472787612408e+01 -6.176472787612447e+01 3.90799e-13 5.07256e-11 2 3.380255608733579e+01 3.380255608733770e+01 1.91136e-12 1.50067e-11 3 -3.186143435289934e+01 -3.186143435290840e+01 9.05942e-12 4.02988e-10 * ----------------------------------------------------------------------------------------------------- 14 Sn 1 -2.682023623771392e+00 -2.682023623769781e+00 1.61116e-12 3.44746e-12 2 -3.207473761092100e+00 -3.207473761093668e+00 1.56808e-12 8.71436e-12 3 2.940570123010031e+00 2.940570123004864e+00 5.16742e-12 2.03664e-11 ----------------------------------------------------------------------------------------------------- 15 Sn 1 3.294197689757134e+01 3.294197689756849e+01 2.84928e-12 3.26708e-11 2 2.187646354163285e+01 2.187646354163456e+01 1.71241e-12 5.74119e-12 3 4.296333417019871e+01 4.296333417020216e+01 3.44613e-12 5.38023e-11 ----------------------------------------------------------------------------------------------------- 16 Sn 1 4.539870567089559e+01 4.539870567088764e+01 7.94387e-12 2.27303e-11 2 -5.237519790393876e-01 -5.237519790427888e-01 3.40117e-12 1.34395e-11 3 4.897467983924378e+01 4.897467983926236e+01 1.85807e-11 1.77423e-11 ----------------------------------------------------------------------------------------------------- 17 Sn 1 1.615203811686723e+00 1.615203811682761e+00 3.96128e-12 5.29399e-12 2 3.018988377815241e+00 3.018988377818025e+00 2.78400e-12 1.70006e-11 3 -5.392794347998238e+00 -5.392794348002370e+00 4.13269e-12 2.18563e-11 ----------------------------------------------------------------------------------------------------- 18 Sn 1 -3.076975116648876e+01 -3.076975116648562e+01 3.14415e-12 7.36016e-11 2 6.220611858582268e+00 6.220611858580852e+00 1.41664e-12 2.76694e-11 3 -2.297874642327963e+01 -2.297874642327967e+01 4.26326e-14 3.23013e-11 ----------------------------------------------------------------------------------------------------- 19 Sn 1 -1.802834828345111e+01 -1.802834828344382e+01 7.28662e-12 2.88587e-11 2 -1.167149715163027e+01 -1.167149715166253e+01 3.22586e-11 9.57048e-11 3 1.546643187894521e+01 1.546643187893571e+01 9.50706e-12 6.52634e-12 ----------------------------------------------------------------------------------------------------- 20 Sn 1 -8.490832627939847e+00 -8.490832627939627e+00 2.20268e-13 6.27356e-11 2 -7.396072667311396e+00 -7.396072667314192e+00 2.79599e-12 1.64251e-11 3 -8.733212681306326e-01 -8.733212681338213e-01 3.18867e-12 2.37015e-11 ----------------------------------------------------------------------------------------------------- 21 Sn 1 1.821100639638925e+01 1.821100639638732e+01 1.92912e-12 5.61897e-11 2 -7.821012062778767e+01 -7.821012062778067e+01 7.00595e-12 6.46452e-11 3 4.951900037472540e+01 4.951900037473923e+01 1.38272e-11 2.70788e-11 ----------------------------------------------------------------------------------------------------- 22 Sn 1 2.177275561690473e+01 2.177275561690055e+01 4.18154e-12 1.23741e-11 2 -4.575942979603322e+00 -4.575942979605699e+00 2.37677e-12 1.61711e-11 3 3.828553394615237e+00 3.828553394615463e+00 2.25597e-13 2.85505e-12 ----------------------------------------------------------------------------------------------------- 23 Sn 1 -3.510106896314508e+00 -3.510106896316497e+00 1.98819e-12 1.49241e-11 2 -3.098142064035025e+00 -3.098142064027400e+00 7.62590e-12 2.93192e-11 3 2.474104827006169e+00 2.474104827008425e+00 2.25642e-12 6.30278e-11 ----------------------------------------------------------------------------------------------------- 24 Sn 1 2.963037138401386e+01 2.963037138399920e+01 1.46585e-11 1.92486e-11 2 -2.087461489748564e+01 -2.087461489748691e+01 1.27187e-12 1.85381e-11 3 4.590754755879940e+01 4.590754755879728e+01 2.11742e-12 1.25866e-10 ----------------------------------------------------------------------------------------------------- 25 Sn 1 -2.364852018364418e+01 -2.364852018365196e+01 7.78755e-12 3.78790e-11 2 -2.738962348420640e+01 -2.738962348421066e+01 4.25970e-12 2.43183e-11 3 -1.986828578379907e+01 -1.986828578381307e+01 1.40012e-11 1.88116e-11 ----------------------------------------------------------------------------------------------------- 26 Sn 1 2.828869522837210e+01 2.828869522837096e+01 1.14042e-12 9.32658e-11 2 1.364768374218889e+01 1.364768374218015e+01 8.74500e-12 4.22293e-11 3 -1.262764443735703e+01 -1.262764443736773e+01 1.06990e-11 2.35421e-11 ----------------------------------------------------------------------------------------------------- 27 Sn 1 7.472079441939153e+00 7.472079441938270e+00 8.82849e-13 2.47971e-11 2 2.753247397136031e+01 2.753247397135642e+01 3.88667e-12 6.41833e-11 3 1.729558432759173e+01 1.729558432759234e+01 6.18172e-13 4.79972e-12 ----------------------------------------------------------------------------------------------------- 28 Sn 1 -8.268206435221876e+00 -8.268206435215044e+00 6.83187e-12 8.93436e-11 2 9.974101115808837e+00 9.974101115809065e+00 2.27374e-13 1.76907e-11 3 1.893164746245369e+01 1.893164746246676e+01 1.30669e-11 8.11582e-11 ----------------------------------------------------------------------------------------------------- 29 Sn 1 -4.280111618250474e+01 -4.280111618250142e+01 3.32534e-12 1.17474e-10 2 1.679604812459993e+01 1.679604812458890e+01 1.10312e-11 4.95852e-11 3 -6.583179919176145e+01 -6.583179919176303e+01 1.57740e-12 4.57305e-11 ----------------------------------------------------------------------------------------------------- 30 Sn 1 3.790872026276729e+01 3.790872026277363e+01 6.34515e-12 2.20062e-10 * 2 9.309595588571270e+00 9.309595588566509e+00 4.76064e-12 2.18510e-11 3 -4.211100185548894e+01 -4.211100185549151e+01 2.56506e-12 7.81597e-12 ----------------------------------------------------------------------------------------------------- 31 Sn 1 7.092354049604675e+01 7.092354049603111e+01 1.56462e-11 4.95675e-11 2 -5.809711754271484e+01 -5.809711754271780e+01 2.96296e-12 5.55573e-11 3 4.305743859909987e+01 4.305743859910560e+01 5.73408e-12 8.31335e-13 ----------------------------------------------------------------------------------------------------- 32 Sn 1 -8.202296080436088e+01 -8.202296080436966e+01 8.78231e-12 7.59570e-11 2 6.668275208243519e+01 6.668275208243335e+01 1.83320e-12 1.59602e-10 * 3 3.123856753761350e+01 3.123856753761765e+01 4.14957e-12 6.87805e-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 dicontinuities. Maximum error obtained for particle = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 6.49385e-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 = 5.36352825165 | (Configuration in file "config-Sr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sr 1 -5.201422993651664e-01 -5.201422993651024e-01 6.40599e-14 9.06941e-13 2 -3.822861226050026e-01 -3.822861226049878e-01 1.47660e-14 1.38484e-12 3 -6.747683654755601e-01 -6.747683654751828e-01 3.77254e-13 7.90812e-13 ----------------------------------------------------------------------------------------------------- 2 Sr 1 -3.540405688755716e-01 -3.540405688756085e-01 3.69704e-14 6.76126e-13 2 2.390374973131150e-01 2.390374973129211e-01 1.93900e-13 3.53384e-13 3 -2.493157888745740e-01 -2.493157888744064e-01 1.67616e-13 2.19286e-12 ----------------------------------------------------------------------------------------------------- 3 Sr 1 -2.165406090619431e-01 -2.165406090619346e-01 8.40994e-15 2.30213e-12 2 -2.983277543977998e-01 -2.983277543979335e-01 1.33726e-13 4.85778e-13 3 -4.609473012167306e-01 -4.609473012168511e-01 1.20515e-13 3.98753e-12 ----------------------------------------------------------------------------------------------------- 4 Sr 1 3.274777942888830e-02 3.274777942882960e-02 5.86961e-14 1.81188e-12 2 7.374318410361229e-01 7.374318410361965e-01 7.36078e-14 8.34111e-13 3 -4.659207776460963e-01 -4.659207776460128e-01 8.34888e-14 1.09851e-12 ----------------------------------------------------------------------------------------------------- 5 Sr 1 -8.492598229239012e-01 -8.492598229240537e-01 1.52434e-13 1.69276e-12 2 -2.001887990167719e-01 -2.001887990169407e-01 1.68754e-13 3.79585e-13 3 -1.009080798858631e+00 -1.009080798858633e+00 2.22045e-15 1.04583e-13 ----------------------------------------------------------------------------------------------------- 6 Sr 1 9.440873075890110e-01 9.440873075889475e-01 6.35048e-14 5.47562e-13 2 -8.061770735547422e-01 -8.061770735546884e-01 5.38458e-14 6.26055e-13 3 -4.937289166480555e-01 -4.937289166480267e-01 2.88103e-14 1.97087e-12 ----------------------------------------------------------------------------------------------------- 7 Sr 1 9.295401142355033e-01 9.295401142356567e-01 1.53433e-13 8.66196e-13 2 -2.156745704950752e-01 -2.156745704951178e-01 4.26326e-14 3.99225e-12 3 1.002261999704285e+00 1.002261999704126e+00 1.58762e-13 4.85834e-13 ----------------------------------------------------------------------------------------------------- 8 Sr 1 -5.549527207398909e-02 -5.549527207456442e-02 5.75331e-13 8.05481e-13 2 -1.131715275507418e+00 -1.131715275507030e+00 3.88134e-13 3.05533e-12 3 1.011073384870392e+00 1.011073384870504e+00 1.12133e-13 5.20539e-12 ----------------------------------------------------------------------------------------------------- 9 Sr 1 -3.162334735575009e-01 -3.162334735576469e-01 1.45994e-13 2.45776e-12 2 -6.417889239055041e-01 -6.417889239050979e-01 4.06231e-13 1.04006e-12 3 -3.688119240236967e-02 -3.688119240245216e-02 8.24826e-14 1.12074e-12 ----------------------------------------------------------------------------------------------------- 10 Sr 1 5.418858110867095e-01 5.418858110871413e-01 4.31766e-13 1.42475e-12 2 4.974416808053293e-01 4.974416808056275e-01 2.98206e-13 1.47432e-12 3 -1.638310171588090e-01 -1.638310171589326e-01 1.23596e-13 5.83783e-13 ----------------------------------------------------------------------------------------------------- 11 Sr 1 -1.789121199365991e+00 -1.789121199366002e+00 1.08802e-14 1.55498e-12 2 -1.187426677277063e+00 -1.187426677276957e+00 1.06137e-13 1.55342e-12 3 -8.112479091226292e-01 -8.112479091224012e-01 2.28040e-13 1.71141e-12 ----------------------------------------------------------------------------------------------------- 12 Sr 1 -5.112277753381981e-01 -5.112277753379578e-01 2.40252e-13 4.88110e-12 2 1.201333518478176e+00 1.201333518478225e+00 4.86278e-14 5.23404e-12 3 -1.088874143796977e+00 -1.088874143796601e+00 3.75699e-13 2.26996e-12 ----------------------------------------------------------------------------------------------------- 13 Sr 1 -1.285139048400683e+00 -1.285139048400595e+00 8.81517e-14 1.01095e-11 * 2 1.461049386614865e+00 1.461049386614718e+00 1.46771e-13 1.44040e-12 3 -1.639235627183281e+00 -1.639235627183387e+00 1.05915e-13 1.44929e-12 ----------------------------------------------------------------------------------------------------- 14 Sr 1 -1.253053233986249e-02 -1.253053233995071e-02 8.82194e-14 1.94644e-12 2 4.704805751465418e-02 4.704805751469739e-02 4.32085e-14 1.28987e-12 3 2.153903215166573e-02 2.153903215174859e-02 8.28608e-14 3.79869e-12 ----------------------------------------------------------------------------------------------------- 15 Sr 1 1.465692745904944e+00 1.465692745904545e+00 3.98792e-13 4.71156e-12 2 5.367149609126026e-01 5.367149609129270e-01 3.24407e-13 3.25506e-12 3 -7.138803695394544e-02 -7.138803695393980e-02 5.63438e-15 1.22344e-12 ----------------------------------------------------------------------------------------------------- 16 Sr 1 7.827672592219723e-01 7.827672592225368e-01 5.64437e-13 3.58313e-12 2 1.618193224326704e+00 1.618193224326843e+00 1.39666e-13 2.37321e-12 3 -6.669327393426066e-01 -6.669327393426827e-01 7.61613e-14 1.55764e-12 ----------------------------------------------------------------------------------------------------- 17 Sr 1 -3.051060630826783e-01 -3.051060630834582e-01 7.79932e-13 4.41114e-12 2 -6.395386428730819e-01 -6.395386428732714e-01 1.89515e-13 6.15286e-13 3 5.351465471327992e-01 5.351465471337823e-01 9.83102e-13 6.83387e-12 ----------------------------------------------------------------------------------------------------- 18 Sr 1 3.676128359091956e-01 3.676128359092108e-01 1.51545e-14 8.02569e-12 2 8.458085752422011e-01 8.458085752420381e-01 1.62981e-13 6.90581e-12 3 4.779741743882394e-01 4.779741743884562e-01 2.16827e-13 4.51766e-12 ----------------------------------------------------------------------------------------------------- 19 Sr 1 1.191399022001951e-01 1.191399022000372e-01 1.57957e-13 1.35560e-12 2 4.190685053203287e-02 4.190685053119370e-02 8.39176e-13 1.50992e-12 3 -1.194282807844434e-01 -1.194282807834679e-01 9.75539e-13 1.92786e-12 ----------------------------------------------------------------------------------------------------- 20 Sr 1 -1.313646943702788e-01 -1.313646943710755e-01 7.96641e-13 1.28364e-12 2 -1.205305971992703e-01 -1.205305971995933e-01 3.23047e-13 2.11611e-12 3 -7.364483614928942e-02 -7.364483614905490e-02 2.34521e-13 7.03465e-13 ----------------------------------------------------------------------------------------------------- 21 Sr 1 7.889168251113724e-01 7.889168251113925e-01 2.00950e-14 2.40541e-12 2 -5.651614800885352e-02 -5.651614800902241e-02 1.68886e-13 3.07743e-12 3 7.197274556419959e-01 7.197274556421583e-01 1.62426e-13 1.31228e-13 ----------------------------------------------------------------------------------------------------- 22 Sr 1 1.002059426630104e+00 1.002059426629922e+00 1.81188e-13 2.56462e-12 2 -1.267420424363572e+00 -1.267420424363125e+00 4.47198e-13 2.50733e-12 3 7.636283267094869e-01 7.636283267092887e-01 1.98175e-13 3.56604e-12 ----------------------------------------------------------------------------------------------------- 23 Sr 1 2.050136548705496e-01 2.050136548716975e-01 1.14789e-12 1.71926e-12 2 -2.097762445311745e-01 -2.097762445310238e-01 1.50741e-13 3.70831e-12 3 -1.122076195857445e-01 -1.122076195856773e-01 6.72240e-14 5.23104e-12 ----------------------------------------------------------------------------------------------------- 24 Sr 1 -7.923981639810972e-01 -7.923981639814508e-01 3.53606e-13 1.62825e-12 2 6.924698713599334e-02 6.924698713619129e-02 1.97953e-13 1.61622e-10 * 3 1.479929761862854e-01 1.479929761859933e-01 2.92127e-13 2.53103e-12 ----------------------------------------------------------------------------------------------------- 25 Sr 1 -4.964657006786927e-02 -4.964657006775796e-02 1.11314e-13 2.78409e-12 2 -1.319531375076400e+00 -1.319531375076666e+00 2.65787e-13 7.49290e-12 3 7.187416881109888e-01 7.187416881109631e-01 2.57572e-14 2.21201e-12 ----------------------------------------------------------------------------------------------------- 26 Sr 1 1.846884713132443e-01 1.846884713134192e-01 1.74888e-13 4.28960e-12 2 2.684866705526777e-01 2.684866705526396e-01 3.80806e-14 2.44993e-12 3 9.230463810940320e-01 9.230463810943930e-01 3.60934e-13 3.21632e-12 ----------------------------------------------------------------------------------------------------- 27 Sr 1 3.622836685718172e-01 3.622836685730114e-01 1.19427e-12 1.78779e-12 2 -4.385326523436303e-01 -4.385326523438757e-01 2.45415e-13 2.09860e-12 3 -1.948802087102099e-01 -1.948802087107543e-01 5.44398e-13 6.93057e-13 ----------------------------------------------------------------------------------------------------- 28 Sr 1 -3.374129205572212e-01 -3.374129205568912e-01 3.30014e-13 4.14441e-12 2 6.111273248307715e-01 6.111273248307190e-01 5.25135e-14 2.81175e-12 3 3.972958970903901e-01 3.972958970905124e-01 1.22291e-13 2.20973e-12 ----------------------------------------------------------------------------------------------------- 29 Sr 1 -4.921420642963341e-01 -4.921420642964840e-01 1.49936e-13 2.87192e-12 2 4.961884412532909e-01 4.961884412529511e-01 3.39784e-13 2.99222e-12 3 1.764522516487756e+00 1.764522516487898e+00 1.42331e-13 2.56151e-12 ----------------------------------------------------------------------------------------------------- 30 Sr 1 1.638173936395328e-01 1.638173936393933e-01 1.39555e-13 3.75841e-12 2 2.358435595161189e-01 2.358435595163264e-01 2.07584e-13 6.55420e-13 3 -2.198420601267816e-01 -2.198420601267578e-01 2.38143e-14 2.15589e-12 ----------------------------------------------------------------------------------------------------- 31 Sr 1 4.861321398588048e-01 4.861321398589000e-01 9.52016e-14 1.17634e-12 2 -5.145577433736950e-01 -5.145577433737253e-01 3.03091e-14 2.89402e-12 3 1.498764958528881e-01 1.498764958524842e-01 4.03982e-13 1.56691e-12 ----------------------------------------------------------------------------------------------------- 32 Sr 1 -3.585842579135584e-01 -3.585842579133768e-01 1.81577e-13 2.29111e-12 2 5.231304484644016e-01 5.231304484642970e-01 1.04583e-13 2.42073e-12 3 -8.067125538447147e-02 -8.067125538469172e-02 2.20254e-13 1.49464e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 2: |F_model - F_numer| error = ----------------------- = 2.00248e-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 = 4.67589664459 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 -2.775547343194621e+01 -2.775547343195356e+01 7.35412e-12 8.37453e-10 * 2 -2.660721554343673e+01 -2.660721554343757e+01 8.38440e-13 3.40883e-11 3 -1.115347445084058e+00 -1.115347445085679e+00 1.62093e-12 1.61287e-11 ----------------------------------------------------------------------------------------------------- 2 Ta 1 3.441107228536868e+01 3.441107228537276e+01 4.07852e-12 1.77067e-11 2 5.492109079356584e+01 5.492109079356920e+01 3.36087e-12 9.68186e-11 3 -2.857397232388650e+01 -2.857397232389024e+01 3.73745e-12 9.79128e-12 ----------------------------------------------------------------------------------------------------- 3 Ta 1 3.431075271451434e+01 3.431075271451122e+01 3.11218e-12 2.19131e-11 2 -3.626159854443311e+01 -3.626159854443637e+01 3.26139e-12 9.06866e-11 3 8.560508063839011e+00 8.560508063833872e+00 5.13900e-12 3.39142e-11 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -2.531452684583605e+01 -2.531452684583196e+01 4.08207e-12 3.39142e-11 2 1.377311691084235e+00 1.377311691089134e+00 4.89875e-12 3.75291e-11 3 -2.443703139629458e+01 -2.443703139628000e+01 1.45803e-11 1.99272e-11 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -4.094071924545097e+00 -4.094071924535005e+00 1.00924e-11 3.72076e-11 2 -1.010068039680663e+01 -1.010068039681286e+01 6.22791e-12 7.19123e-11 3 -5.844687274326795e+00 -5.844687274325179e+00 1.61560e-12 9.30900e-12 ----------------------------------------------------------------------------------------------------- 6 Ta 1 2.319001935527423e+01 2.319001935527454e+01 3.09086e-13 3.02904e-11 2 -2.127942357213448e+01 -2.127942357213200e+01 2.48335e-12 1.32310e-10 3 4.904749606895435e-01 4.904749606591732e-01 3.03703e-11 3.66190e-11 ----------------------------------------------------------------------------------------------------- 7 Ta 1 2.493719324461255e+01 2.493719324461425e+01 1.70530e-12 1.49818e-11 2 -1.018492928706340e+01 -1.018492928705767e+01 5.73408e-12 2.21441e-11 3 -8.824972619605219e+00 -8.824972619609673e+00 4.45333e-12 2.94182e-11 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -4.353325960330228e+01 -4.353325960330522e+01 2.93454e-12 6.41904e-11 2 5.345233636491557e+01 5.345233636491320e+01 2.36611e-12 1.49782e-11 3 -6.759344129114396e+01 -6.759344129117702e+01 3.30544e-11 1.43565e-09 * ----------------------------------------------------------------------------------------------------- 9 Ta 1 -1.064826329865478e+01 -1.064826329865510e+01 3.19744e-13 1.00727e-10 2 -2.340218100122170e+01 -2.340218100121202e+01 9.67049e-12 2.28546e-11 3 -1.572303360920696e+01 -1.572303360921709e+01 1.01252e-11 8.73204e-11 ----------------------------------------------------------------------------------------------------- 10 Ta 1 8.899934519473609e+00 8.899934519476556e+00 2.94698e-12 8.77023e-11 2 2.393340949423648e+01 2.393340949425350e+01 1.70175e-11 1.14763e-10 3 -2.677553549402727e+01 -2.677553549402866e+01 1.39266e-12 6.02220e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -2.064700566293169e+01 -2.064700566296216e+01 3.04716e-11 9.37113e-10 * 2 -3.313327950303155e+01 -3.313327950303270e+01 1.15108e-12 8.30056e-11 3 3.557739150045707e+01 3.557739150045496e+01 2.11031e-12 6.97398e-11 ----------------------------------------------------------------------------------------------------- 12 Ta 1 -1.918569415740721e+01 -1.918569415737768e+01 2.95302e-11 1.44151e-10 2 8.010261739690772e+00 8.010261739678324e+00 1.24487e-11 4.38538e-10 * 3 1.113252395558235e+01 1.113252395560732e+01 2.49702e-11 1.07487e-11 ----------------------------------------------------------------------------------------------------- 13 Ta 1 -1.596668849442474e+01 -1.596668849442337e+01 1.37312e-12 2.87450e-11 2 1.155212959815234e+01 1.155212959815758e+01 5.24558e-12 3.35287e-11 3 -1.007536044139277e+01 -1.007536044139599e+01 3.22231e-12 6.46931e-11 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -2.567635859755999e+00 -2.567635859758209e+00 2.20979e-12 4.56564e-11 2 7.710417280635892e+00 7.710417280643498e+00 7.60636e-12 1.58131e-11 3 -6.402771116304814e+00 -6.402771116303217e+00 1.59694e-12 2.34195e-11 ----------------------------------------------------------------------------------------------------- 15 Ta 1 9.449236595689305e+00 9.449236595695888e+00 6.58318e-12 1.60924e-10 2 -8.038235494480455e+00 -8.038235494476094e+00 4.36096e-12 8.58140e-11 3 9.256384905871382e+00 9.256384905858310e+00 1.30722e-11 2.69628e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 1.878311497763307e+01 1.878311497762937e+01 3.69127e-12 2.04068e-11 2 2.514666074497041e+01 2.514666074499022e+01 1.98099e-11 1.45342e-11 3 -1.273919541549490e+01 -1.273919541549929e+01 4.38760e-12 1.33207e-10 ----------------------------------------------------------------------------------------------------- 17 Ta 1 -1.760079258729538e+01 -1.760079258726327e+01 3.21023e-11 1.61993e-10 2 -1.111588102232226e+00 -1.111588102212631e+00 1.95943e-11 4.18490e-11 3 1.795731443964593e+01 1.795731443962449e+01 2.14371e-11 5.14575e-11 ----------------------------------------------------------------------------------------------------- 18 Ta 1 2.876363142079659e+01 2.876363142077876e+01 1.78346e-11 2.08875e-10 2 -2.325081409859121e+01 -2.325081409853549e+01 5.57243e-11 8.40075e-11 3 -3.733372733558923e+01 -3.733372733558937e+01 1.35003e-13 1.44375e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 4.521212271926097e+00 4.521212271904364e+00 2.17328e-11 2.21878e-10 2 -2.207004141564135e+01 -2.207004141563029e+01 1.10596e-11 1.71180e-10 3 1.028817337750242e+01 1.028817337751236e+01 9.93694e-12 1.05493e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 -6.649297208056585e+01 -6.649297208055837e+01 7.47491e-12 1.76826e-10 2 -3.725283346169261e+01 -3.725283346168249e+01 1.01181e-11 9.08287e-11 3 2.865527059927915e+01 2.865527059926008e+01 1.90745e-11 4.21281e-11 ----------------------------------------------------------------------------------------------------- 21 Ta 1 -2.643109608924251e+01 -2.643109608924706e+01 4.55458e-12 4.69598e-11 2 -6.568252392575346e+01 -6.568252392577851e+01 2.50537e-11 4.40536e-11 3 4.200290053669706e+00 4.200290053688915e+00 1.92095e-11 1.04497e-10 ----------------------------------------------------------------------------------------------------- 22 Ta 1 3.985575293406248e+01 3.985575293405121e+01 1.12692e-11 9.15918e-10 * 2 -6.342737292671120e+00 -6.342737292667529e+00 3.59091e-12 9.79288e-11 3 3.118237907939289e+01 3.118237907940521e+01 1.23173e-11 8.19504e-11 ----------------------------------------------------------------------------------------------------- 23 Ta 1 2.155883019631224e+01 2.155883019632388e+01 1.16387e-11 9.75398e-11 2 -6.756287850911135e+00 -6.756287850893244e+00 1.78906e-11 2.11866e-10 3 9.879651144217041e+00 9.879651144209999e+00 7.04148e-12 6.15135e-11 ----------------------------------------------------------------------------------------------------- 24 Ta 1 -1.139551606467541e+01 -1.139551606468026e+01 4.85834e-12 3.58593e-11 2 1.772271162756412e+01 1.772271162756479e+01 6.71463e-13 1.79352e-10 3 4.682392497033858e+01 4.682392497034382e+01 5.23670e-12 1.59311e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 -1.377011585005162e+01 -1.377011585005718e+01 5.55289e-12 4.64961e-11 2 4.883569036145399e+01 4.883569036145106e+01 2.92744e-12 1.40993e-10 3 6.853739516825718e+00 6.853739516812913e+00 1.28049e-11 1.76393e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.181282820372915e+01 -1.181282820372582e+01 3.33245e-12 7.64969e-10 * 2 -7.857771911191512e+00 -7.857771911155402e+00 3.61098e-11 3.82050e-11 3 1.850221307269374e+01 1.850221307269640e+01 2.66098e-12 1.24984e-11 ----------------------------------------------------------------------------------------------------- 27 Ta 1 4.340248045489832e+01 4.340248045489290e+01 5.42144e-12 7.97939e-11 2 4.020485612735400e+01 4.020485612736744e+01 1.34364e-11 3.88809e-11 3 7.252643091656481e+00 7.252643091648014e+00 8.46700e-12 6.48570e-10 * ----------------------------------------------------------------------------------------------------- 28 Ta 1 -5.846084705407379e-01 -5.846084705320090e-01 8.72891e-12 1.12553e-10 2 1.822377584030475e+00 1.822377584029004e+00 1.47016e-12 6.04572e-11 3 -4.850090232333542e+00 -4.850090232320531e+00 1.30118e-11 5.42588e-11 ----------------------------------------------------------------------------------------------------- 29 Ta 1 -8.242105491053147e-01 -8.242105491327438e-01 2.74292e-11 2.57818e-11 2 3.398222310061863e+01 3.398222310061763e+01 1.00187e-12 4.71445e-11 3 -2.289455026581476e+01 -2.289455026581127e+01 3.48876e-12 7.86677e-11 ----------------------------------------------------------------------------------------------------- 30 Ta 1 2.669684492444526e+01 2.669684492444689e+01 1.63425e-12 9.45761e-10 * 2 -1.379650246567938e+00 -1.379650246558241e+00 9.69624e-12 1.08386e-10 3 -6.601199274317333e+00 -6.601199274297817e+00 1.95159e-11 9.30562e-11 ----------------------------------------------------------------------------------------------------- 31 Ta 1 1.017088970619408e+01 1.017088970617998e+01 1.40954e-11 3.89075e-11 2 1.188698024926828e+01 1.188698024927156e+01 3.28626e-12 6.27747e-11 3 5.906867304634051e+00 5.906867304627243e+00 6.80789e-12 4.21050e-11 ----------------------------------------------------------------------------------------------------- 32 Ta 1 -1.032620642719083e+01 -1.032620642719031e+01 5.15143e-13 3.08997e-11 2 1.533348903195666e-01 1.533348903363135e-01 1.67469e-11 4.81690e-11 3 2.726516549852764e+01 2.726516549853530e+01 7.65610e-12 9.22711e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 1.09218e-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 = 5.33602046967 | (Configuration in file "config-Tb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tb 1 -1.267392690745785e+01 -1.267392690745814e+01 2.89546e-13 9.10205e-12 2 -9.461951788246965e+00 -9.461951788249154e+00 2.18847e-12 1.07612e-11 3 -2.167744971812556e+01 -2.167744971812255e+01 3.01625e-12 1.72662e-11 ----------------------------------------------------------------------------------------------------- 2 Tb 1 -1.329614754324431e+00 -1.329614754325271e+00 8.40661e-13 6.49680e-12 2 7.451947538986015e+00 7.451947538984668e+00 1.34648e-12 1.52944e-11 3 -3.753128847960866e+00 -3.753128847959702e+00 1.16396e-12 1.05120e-11 ----------------------------------------------------------------------------------------------------- 3 Tb 1 1.230288563201440e+01 1.230288563201735e+01 2.94875e-12 4.15490e-12 2 -4.896713967383103e+00 -4.896713967383299e+00 1.96287e-13 6.83631e-12 3 1.757445523127181e+01 1.757445523125922e+01 1.25908e-11 3.34239e-11 ----------------------------------------------------------------------------------------------------- 4 Tb 1 -9.341346196113182e-01 -9.341346196050345e-01 6.28364e-12 4.37418e-11 2 1.439043364426267e+01 1.439043364426062e+01 2.05169e-12 7.68807e-12 3 1.075670077322586e+01 1.075670077322503e+01 8.20677e-13 1.62075e-11 ----------------------------------------------------------------------------------------------------- 5 Tb 1 7.947150342076867e-01 7.947150342092686e-01 1.58185e-12 1.89424e-11 2 -6.020647922988163e+00 -6.020647922991859e+00 3.69660e-12 5.89573e-12 3 -7.550976395331324e+00 -7.550976395329535e+00 1.78968e-12 2.39933e-11 ----------------------------------------------------------------------------------------------------- 6 Tb 1 -6.565833496907592e-01 -6.565833496910080e-01 2.48801e-13 5.17453e-12 2 3.336143709750909e+00 3.336143709751283e+00 3.74367e-13 2.32125e-11 3 6.577433131096150e-02 6.577433131118572e-02 2.24223e-13 7.79007e-11 ----------------------------------------------------------------------------------------------------- 7 Tb 1 6.443666173680480e+00 6.443666173680253e+00 2.27374e-13 5.79181e-12 2 -3.578097805018314e+00 -3.578097805018792e+00 4.77396e-13 2.49294e-11 3 3.914495891317430e+00 3.914495891314980e+00 2.44960e-12 3.79624e-10 * ----------------------------------------------------------------------------------------------------- 8 Tb 1 -1.596806344667389e+01 -1.596806344667471e+01 8.17124e-13 1.77600e-11 2 1.278722069086816e+01 1.278722069086766e+01 4.95604e-13 2.86384e-11 3 -1.645138449503760e+01 -1.645138449503753e+01 6.75016e-14 1.15605e-11 ----------------------------------------------------------------------------------------------------- 9 Tb 1 -6.711287166151559e+00 -6.711287166150369e+00 1.18927e-12 1.27409e-11 2 -1.290267693436188e+01 -1.290267693436213e+01 2.48690e-13 1.59535e-11 3 -6.917462988626027e+00 -6.917462988622704e+00 3.32268e-12 1.19869e-11 ----------------------------------------------------------------------------------------------------- 10 Tb 1 5.300322758669555e+00 5.300322758669239e+00 3.16192e-13 1.41256e-11 2 1.378226764518881e+01 1.378226764518777e+01 1.04627e-12 1.32445e-11 3 -7.341617063766818e+00 -7.341617063772366e+00 5.54845e-12 2.08660e-11 ----------------------------------------------------------------------------------------------------- 11 Tb 1 -4.932390501180552e+00 -4.932390501186901e+00 6.34870e-12 6.75007e-11 2 -1.333111323143105e+01 -1.333111323143069e+01 3.58824e-13 1.34666e-11 3 1.034793885300948e+01 1.034793885301218e+01 2.70362e-12 4.68283e-11 ----------------------------------------------------------------------------------------------------- 12 Tb 1 7.800192930393112e-01 7.800192930401686e-01 8.57425e-13 1.26454e-11 2 5.841934646548076e+00 5.841934646554305e+00 6.22968e-12 1.35749e-11 3 6.879961148906289e+00 6.879961148901464e+00 4.82459e-12 2.97797e-11 ----------------------------------------------------------------------------------------------------- 13 Tb 1 -5.499063928599132e+00 -5.499063928597453e+00 1.67955e-12 9.19353e-12 2 -7.618493352465162e+00 -7.618493352465616e+00 4.53859e-13 4.58895e-11 3 -2.644945602402224e+00 -2.644945602402284e+00 6.03961e-14 1.31926e-10 * ----------------------------------------------------------------------------------------------------- 14 Tb 1 5.526432489256027e+00 5.526432489259512e+00 3.48521e-12 3.09841e-11 2 1.067214811182051e+01 1.067214811181996e+01 5.48894e-13 3.70726e-11 3 -5.657020678343170e+00 -5.657020678337573e+00 5.59730e-12 4.76605e-11 ----------------------------------------------------------------------------------------------------- 15 Tb 1 1.458321471098195e+01 1.458321471098124e+01 7.08766e-13 2.60876e-11 2 -9.763647547570526e+00 -9.763647547565494e+00 5.03242e-12 2.60130e-11 3 -3.771979778658289e+00 -3.771979778658142e+00 1.46549e-13 1.30265e-10 * ----------------------------------------------------------------------------------------------------- 16 Tb 1 -2.582386369240056e-01 -2.582386369190728e-01 4.93278e-12 8.31113e-13 2 2.566279423430978e+01 2.566279423431281e+01 3.02691e-12 6.64855e-11 3 -1.676689036201428e+01 -1.676689036201209e+01 2.18492e-12 5.12870e-11 ----------------------------------------------------------------------------------------------------- 17 Tb 1 -1.754146599137816e+00 -1.754146599139020e+00 1.20459e-12 6.02607e-12 2 -4.433529169450544e+00 -4.433529169453767e+00 3.22231e-12 4.46851e-11 3 -1.500832002573784e+00 -1.500832002574432e+00 6.47482e-13 5.35043e-11 ----------------------------------------------------------------------------------------------------- 18 Tb 1 4.592961336394403e+00 4.592961336397206e+00 2.80309e-12 2.50218e-11 2 1.658307286124395e+00 1.658307286118565e+00 5.82978e-12 9.05853e-12 3 -1.163003938462857e+01 -1.163003938462571e+01 2.86704e-12 2.04750e-10 * ----------------------------------------------------------------------------------------------------- 19 Tb 1 -1.451010126663909e+01 -1.451010126664928e+01 1.01839e-11 3.97460e-11 2 -1.351144893356136e+01 -1.351144893356192e+01 5.57776e-13 8.11191e-11 3 7.133523684325364e+00 7.133523684330190e+00 4.82636e-12 3.42126e-12 ----------------------------------------------------------------------------------------------------- 20 Tb 1 -5.438397260951808e+00 -5.438397260946599e+00 5.20917e-12 3.07736e-11 2 -3.712787108639585e-02 -3.712787108533461e-02 1.06124e-12 3.86920e-11 3 5.838642691954060e+00 5.838642691959761e+00 5.70033e-12 8.93774e-12 ----------------------------------------------------------------------------------------------------- 21 Tb 1 -6.784879440870010e-01 -6.784879440858342e-01 1.16673e-12 3.23046e-11 2 -1.063748548624212e+01 -1.063748548624432e+01 2.20624e-12 7.07363e-11 3 -6.210154155619367e+00 -6.210154155611771e+00 7.59659e-12 3.79193e-10 * ----------------------------------------------------------------------------------------------------- 22 Tb 1 1.612414725772859e+01 1.612414725772545e+01 3.14415e-12 3.80957e-11 2 -1.087681538575818e+00 -1.087681538574891e+00 9.27258e-13 1.80132e-10 * 3 1.529398011483975e+01 1.529398011483413e+01 5.62927e-12 1.53602e-11 ----------------------------------------------------------------------------------------------------- 23 Tb 1 3.614120431754304e+00 3.614120431750901e+00 3.40261e-12 9.31299e-12 2 6.417982706692563e-01 6.417982706713404e-01 2.08411e-12 1.33188e-11 3 3.473336900479093e+00 3.473336900476460e+00 2.63300e-12 7.99978e-11 ----------------------------------------------------------------------------------------------------- 24 Tb 1 1.271507748172466e+01 1.271507748172521e+01 5.48894e-13 8.36131e-12 2 1.264569286840779e+01 1.264569286840146e+01 6.32916e-12 5.28360e-11 3 3.246235813423314e+00 3.246235813424212e+00 8.97060e-13 1.94702e-11 ----------------------------------------------------------------------------------------------------- 25 Tb 1 -3.622820996992158e+00 -3.622820996989717e+00 2.44071e-12 8.57980e-12 2 -7.342850036742029e+00 -7.342850036740981e+00 1.04805e-12 1.43467e-11 3 -8.978119160453867e+00 -8.978119160451580e+00 2.28617e-12 1.01004e-11 ----------------------------------------------------------------------------------------------------- 26 Tb 1 -2.057251732793074e+00 -2.057251732783912e+00 9.16156e-12 5.50195e-11 2 6.300290247675693e+00 6.300290247678475e+00 2.78266e-12 2.25495e-10 * 3 -8.223829990641725e+00 -8.223829990637645e+00 4.08029e-12 9.50351e-12 ----------------------------------------------------------------------------------------------------- 27 Tb 1 7.033171847489132e+00 7.033171847481254e+00 7.87725e-12 1.79421e-11 2 5.380618170902405e-01 5.380618170919189e-01 1.67844e-12 1.80870e-11 3 7.391692759397478e+00 7.391692759396512e+00 9.66338e-13 5.53113e-11 ----------------------------------------------------------------------------------------------------- 28 Tb 1 -5.423463721153971e+00 -5.423463721150553e+00 3.41771e-12 4.45866e-12 2 7.683211114465525e+00 7.683211114468913e+00 3.38840e-12 3.90017e-11 3 8.064825451882278e+00 8.064825451881774e+00 5.04485e-13 1.22391e-11 ----------------------------------------------------------------------------------------------------- 29 Tb 1 -1.404669297908884e+01 -1.404669297909282e+01 3.97726e-12 9.91918e-12 2 -2.312502559722065e+01 -2.312502559722319e+01 2.54730e-12 5.40759e-11 3 2.062471627745968e+01 2.062471627746604e+01 6.35580e-12 3.81597e-11 ----------------------------------------------------------------------------------------------------- 30 Tb 1 5.039883818900845e+00 5.039883818893613e+00 7.23155e-12 3.97593e-11 2 5.785124676165903e+00 5.785124676161873e+00 4.02967e-12 3.45262e-11 3 -4.641862387280653e+00 -4.641862387282258e+00 1.60405e-12 1.25056e-11 ----------------------------------------------------------------------------------------------------- 31 Tb 1 8.332634879743868e+00 8.332634879744239e+00 3.71259e-13 1.92504e-11 2 -1.119906348197505e+01 -1.119906348197511e+01 6.03961e-14 1.27045e-11 3 5.183138252576595e+00 5.183138252574527e+00 2.06768e-12 1.69997e-11 ----------------------------------------------------------------------------------------------------- 32 Tb 1 -6.688587334127943e+00 -6.688587334119132e+00 8.81162e-12 3.63896e-11 2 9.770178161985392e+00 9.770178162006649e+00 2.12577e-11 3.10383e-11 3 7.928274836084660e+00 7.928274836080995e+00 3.66551e-12 1.68452e-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 dicontinuities. Maximum error obtained for particle = 20, direction = 2: |F_model - F_numer| error = ----------------------- = 2.85834e-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 = 4.04326629639 | (Configuration in file "config-Tc.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tc 1 -7.385918805104211e+01 -7.385918805104525e+01 3.14060e-12 6.70752e-12 2 -1.690036675461618e+01 -1.690036675461136e+01 4.81748e-12 5.49960e-12 3 -6.452745285619591e+01 -6.452745285619618e+01 2.70006e-13 8.46399e-11 ----------------------------------------------------------------------------------------------------- 2 Tc 1 1.133521718463268e+00 1.133521718461812e+00 1.45617e-12 2.54361e-11 2 1.112083943180710e+02 1.112083943180723e+02 1.22213e-12 3.97051e-11 3 -4.401177455605310e+01 -4.401177455605089e+01 2.20979e-12 2.12026e-11 ----------------------------------------------------------------------------------------------------- 3 Tc 1 4.729927105722134e+01 4.729927105721764e+01 3.70193e-12 1.79057e-11 2 -6.370335974017329e+01 -6.370335974018140e+01 8.10729e-12 2.42153e-11 3 1.265816291422516e+02 1.265816291422529e+02 1.26477e-12 4.13252e-11 ----------------------------------------------------------------------------------------------------- 4 Tc 1 -2.898869462820204e+00 -2.898869462819227e+00 9.76996e-13 1.13838e-11 2 -4.113150079871982e+00 -4.113150079872008e+00 2.57572e-14 3.89955e-11 3 -1.005985107363702e+01 -1.005985107361749e+01 1.95257e-11 2.05844e-11 ----------------------------------------------------------------------------------------------------- 5 Tc 1 1.927326859259951e+01 1.927326859259597e+01 3.53495e-12 8.86295e-11 2 -3.616648194949833e+01 -3.616648194950037e+01 2.03215e-12 4.29452e-11 3 -1.367434235839773e+01 -1.367434235839933e+01 1.60405e-12 4.80629e-11 ----------------------------------------------------------------------------------------------------- 6 Tc 1 2.855076594071422e+01 2.855076594072274e+01 8.52651e-12 3.77050e-11 2 2.214209265353396e+02 2.214209265353562e+02 1.65699e-11 1.27898e-11 3 -2.075889239219284e+02 -2.075889239219373e+02 8.92442e-12 6.30109e-11 ----------------------------------------------------------------------------------------------------- 7 Tc 1 3.373870885920642e+01 3.373870885920616e+01 2.62901e-13 1.01608e-10 2 -2.623932657467508e+02 -2.623932657467795e+02 2.86491e-11 3.04112e-11 3 1.925251508039429e+02 1.925251508039481e+02 5.20117e-12 7.16227e-11 ----------------------------------------------------------------------------------------------------- 8 Tc 1 -1.633359959367390e+02 -1.633359959367046e+02 3.44187e-11 9.08642e-11 2 4.286726500859931e+01 4.286726500859652e+01 2.79243e-12 1.26761e-11 3 -6.974294135761261e+01 -6.974294135761632e+01 3.70903e-12 2.42864e-11 ----------------------------------------------------------------------------------------------------- 9 Tc 1 -7.346770361040952e+01 -7.346770361040841e+01 1.10845e-12 4.69385e-11 2 -1.469608934421263e+02 -1.469608934421267e+02 4.26326e-13 5.39444e-11 3 -2.360813954095023e+02 -2.360813954095033e+02 9.94760e-13 7.38680e-11 ----------------------------------------------------------------------------------------------------- 10 Tc 1 -3.078521102872784e+01 -3.078521102871773e+01 1.01181e-11 9.60654e-12 2 6.864466118802419e+01 6.864466118802139e+01 2.79954e-12 2.03642e-10 * 3 -2.716995140220948e+01 -2.716995140220808e+01 1.39977e-12 5.68079e-12 ----------------------------------------------------------------------------------------------------- 11 Tc 1 6.835290600690607e+01 6.835290600690557e+01 4.97380e-13 7.21485e-11 2 -5.840597174619903e+01 -5.840597174620897e+01 9.94049e-12 5.16067e-11 3 1.345688701026652e+02 1.345688701026764e+02 1.12266e-11 7.60849e-11 ----------------------------------------------------------------------------------------------------- 12 Tc 1 -4.869220607265388e+01 -4.869220607266027e+01 6.38778e-12 5.95008e-11 2 1.651751707659821e+02 1.651751707659890e+02 6.93490e-12 3.86819e-11 3 1.327197503178032e+02 1.327197503178004e+02 2.84217e-12 5.78950e-11 ----------------------------------------------------------------------------------------------------- 13 Tc 1 5.055901846999601e+01 5.055901846998807e+01 7.94387e-12 1.52127e-11 2 -6.214999072596697e+01 -6.214999072596196e+01 5.00222e-12 1.03384e-11 3 -6.470619362132665e+01 -6.470619362132769e+01 1.03739e-12 6.96758e-11 ----------------------------------------------------------------------------------------------------- 14 Tc 1 2.635065581890227e+00 2.635065581886496e+00 3.73124e-12 3.37215e-11 2 1.089626882563297e+01 1.089626882564171e+01 8.73790e-12 3.29782e-10 * 3 -1.510496515050924e+01 -1.510496515051712e+01 7.87637e-12 1.22160e-11 ----------------------------------------------------------------------------------------------------- 15 Tc 1 6.013799706991603e+01 6.013799706991226e+01 3.77298e-12 7.51754e-11 2 -1.526718406410856e+01 -1.526718406410555e+01 3.00027e-12 6.22844e-11 3 3.341139432510400e+01 3.341139432510341e+01 5.89750e-13 1.03597e-11 ----------------------------------------------------------------------------------------------------- 16 Tc 1 4.750053031865802e+01 4.750053031866295e+01 4.93117e-12 1.43174e-11 2 1.139059320993625e+02 1.139059320993717e+02 9.22284e-12 5.85771e-11 3 -9.346925139645442e+01 -9.346925139644574e+01 8.68283e-12 4.73534e-10 * ----------------------------------------------------------------------------------------------------- 17 Tc 1 -4.150603679650110e+01 -4.150603679649879e+01 2.30926e-12 2.94875e-11 2 -1.898023534877705e+01 -1.898023534876899e+01 8.05400e-12 2.00657e-11 3 -5.586289387808301e+01 -5.586289387809106e+01 8.05755e-12 4.82956e-11 ----------------------------------------------------------------------------------------------------- 18 Tc 1 -1.649303950852581e+01 -1.649303950852733e+01 1.51701e-12 3.30402e-11 2 4.615033192070706e+00 4.615033192061759e+00 8.94662e-12 3.81135e-11 3 -7.035497097482521e+01 -7.035497097482734e+01 2.13163e-12 4.89848e-11 ----------------------------------------------------------------------------------------------------- 19 Tc 1 3.492353287607412e+01 3.492353287607838e+01 4.25615e-12 3.82983e-12 2 -3.897410332634350e+01 -3.897410332633175e+01 1.17453e-11 2.36398e-11 3 5.106909603752531e+01 5.106909603753282e+01 7.50333e-12 8.15135e-11 ----------------------------------------------------------------------------------------------------- 20 Tc 1 -1.003899869225466e+01 -1.003899869226531e+01 1.06510e-11 3.56355e-11 2 2.989016254140819e+01 2.989016254142341e+01 1.52198e-11 2.09965e-11 3 3.608992442544618e+01 3.608992442544947e+01 3.28271e-12 1.14952e-10 ----------------------------------------------------------------------------------------------------- 21 Tc 1 4.740720283388999e-01 4.740720283439348e-01 5.03486e-12 1.93289e-11 2 -9.294678070576987e+00 -9.294678070579803e+00 2.81553e-12 3.59108e-11 3 2.874640954063832e+00 2.874640954065595e+00 1.76303e-12 2.22298e-11 ----------------------------------------------------------------------------------------------------- 22 Tc 1 9.567790560321967e+01 9.567790560322516e+01 5.48539e-12 2.10179e-11 2 1.085972732520374e+01 1.085972732520067e+01 3.06954e-12 4.21156e-11 3 1.007198053233136e+02 1.007198053232921e+02 2.14584e-11 2.03912e-10 * ----------------------------------------------------------------------------------------------------- 23 Tc 1 -3.496174314578358e+00 -3.496174314578488e+00 1.30118e-13 9.58078e-12 2 4.058717784407140e+00 4.058717784412573e+00 5.43299e-12 3.70699e-11 3 -4.606454179435170e+00 -4.606454179433014e+00 2.15561e-12 2.02105e-11 ----------------------------------------------------------------------------------------------------- 24 Tc 1 -1.439574548701840e+01 -1.439574548703123e+01 1.28324e-11 6.97646e-11 2 -3.371072679433164e+01 -3.371072679433297e+01 1.32871e-12 3.99325e-12 3 1.536173372567180e+01 1.536173372567024e+01 1.56852e-12 5.35056e-11 ----------------------------------------------------------------------------------------------------- 25 Tc 1 -3.060048063297017e+01 -3.060048063297182e+01 1.64846e-12 5.10667e-11 2 6.121450159383891e-01 6.121450159413201e-01 2.93099e-12 1.95158e-11 3 -1.870966452420195e+00 -1.870966452408013e+00 1.21814e-11 3.99822e-11 ----------------------------------------------------------------------------------------------------- 26 Tc 1 -6.398132493566139e+01 -6.398132493566511e+01 3.72324e-12 8.83205e-11 2 5.218346354752958e+01 5.218346354755054e+01 2.09610e-11 3.84972e-11 3 3.491082197414001e+01 3.491082197412447e+01 1.55396e-11 6.21156e-11 ----------------------------------------------------------------------------------------------------- 27 Tc 1 3.991416711763218e+01 3.991416711765597e+01 2.37890e-11 1.04954e-10 2 -8.490567159566618e+00 -8.490567159562824e+00 3.79430e-12 4.71552e-11 3 5.997956738346488e+01 5.997956738346625e+01 1.36424e-12 2.49187e-11 ----------------------------------------------------------------------------------------------------- 28 Tc 1 -1.590644624262757e+01 -1.590644624258409e+01 4.34728e-11 4.90541e-11 2 1.753891993831378e+01 1.753891993831954e+01 5.76961e-12 6.24034e-11 3 -6.746903716500684e-01 -6.746903716556744e-01 5.60596e-12 6.34272e-11 ----------------------------------------------------------------------------------------------------- 29 Tc 1 4.095343564173121e+01 4.095343564174998e+01 1.87654e-11 8.33182e-11 2 -9.882743494537034e+01 -9.882743494535605e+01 1.42961e-11 3.12212e-11 3 7.136367611346790e+01 7.136367611346802e+01 1.13687e-13 9.34222e-11 ----------------------------------------------------------------------------------------------------- 30 Tc 1 5.178673040489237e+01 5.178673040487880e+01 1.35714e-11 2.94946e-11 2 3.046693020605815e+00 3.046693020603190e+00 2.62546e-12 7.12763e-12 3 -6.964551430272675e+01 -6.964551430273693e+01 1.01750e-11 3.85114e-11 ----------------------------------------------------------------------------------------------------- 31 Tc 1 5.216249405423149e+01 5.216249405422329e+01 8.19966e-12 2.47411e-11 2 -1.569232001559853e+01 -1.569232001559685e+01 1.68576e-12 1.08376e-11 3 5.732212865701954e+00 5.732212865694425e+00 7.52909e-12 7.97851e-11 ----------------------------------------------------------------------------------------------------- 32 Tc 1 -8.561597056916112e+01 -8.561597056917176e+01 1.06439e-11 4.36842e-11 2 3.310724880338702e+01 3.310724880339054e+01 3.52429e-12 6.12843e-11 3 5.124425976840467e+01 5.124425976840877e+01 4.10694e-12 3.24718e-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 dicontinuities. Maximum error obtained for particle = 21, direction = 1: |F_model - F_numer| error = ----------------------- = 1.06205e-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 = 3.79572200775 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 -5.921742357949886e+01 -5.921742357950733e+01 8.47677e-12 1.48290e-11 2 -1.225967273622050e+01 -1.225967273622472e+01 4.22062e-12 4.59774e-11 3 -5.544562686773901e+01 -5.544562686773971e+01 7.03437e-13 1.98312e-11 ----------------------------------------------------------------------------------------------------- 2 Te 1 3.163680428723893e+01 3.163680428724701e+01 8.07887e-12 2.11280e-11 2 4.322869277742944e+00 4.322869277748828e+00 5.88418e-12 5.00169e-11 3 -8.149241006404441e+00 -8.149241006403805e+00 6.35936e-13 2.39702e-11 ----------------------------------------------------------------------------------------------------- 3 Te 1 5.687540208422568e+01 5.687540208422384e+01 1.84031e-12 4.57021e-11 2 -3.664702293074488e+00 -3.664702293078522e+00 4.03411e-12 1.10996e-11 3 6.301132786434513e+01 6.301132786434083e+01 4.29878e-12 5.98064e-11 ----------------------------------------------------------------------------------------------------- 4 Te 1 -2.862059956873213e+00 -2.862059956871857e+00 1.35669e-12 6.05436e-11 2 -7.136276718836214e+01 -7.136276718836685e+01 4.70379e-12 5.92166e-11 3 -4.175290664425565e+01 -4.175290664425069e+01 4.95959e-12 2.11600e-11 ----------------------------------------------------------------------------------------------------- 5 Te 1 -4.373539114888948e-01 -4.373539114947079e-01 5.81313e-12 3.59538e-11 2 -3.798933196348469e+00 -3.798933196357404e+00 8.93507e-12 4.84150e-11 3 4.460830431610332e+00 4.460830431610137e+00 1.94511e-13 1.82903e-10 ----------------------------------------------------------------------------------------------------- 6 Te 1 4.621020832526846e+01 4.621020832526822e+01 2.41585e-13 5.97780e-11 2 -6.429824682241177e+01 -6.429824682241023e+01 1.53477e-12 2.23963e-11 3 -1.074269005232265e+02 -1.074269005232329e+02 6.46594e-12 1.20224e-11 ----------------------------------------------------------------------------------------------------- 7 Te 1 -4.090330021659794e+00 -4.090330021663156e+00 3.36264e-12 9.51150e-12 2 4.716754232625453e+00 4.716754232625794e+00 3.41061e-13 1.90443e-11 3 2.608435912183679e-01 2.608435912157438e-01 2.62412e-12 2.73436e-11 ----------------------------------------------------------------------------------------------------- 8 Te 1 -5.917648396478255e+01 -5.917648396476716e+01 1.53904e-11 1.25461e-10 2 -1.110437004411120e+01 -1.110437004410581e+01 5.39124e-12 1.44631e-11 3 6.087179214033721e+01 6.087179214034447e+01 7.26175e-12 1.81899e-11 ----------------------------------------------------------------------------------------------------- 9 Te 1 -6.040203659767108e+01 -6.040203659767799e+01 6.90648e-12 7.70868e-11 2 1.579808146121574e+01 1.579808146120219e+01 1.35447e-11 6.67413e-11 3 -4.601916311788738e+01 -4.601916311787328e+01 1.40972e-11 7.01021e-11 ----------------------------------------------------------------------------------------------------- 10 Te 1 -7.103206735698996e+00 -7.103206735721247e+00 2.22506e-11 3.19362e-11 2 6.846301342783643e+01 6.846301342784162e+01 5.18696e-12 5.07754e-11 3 -8.386456505591603e+01 -8.386456505591727e+01 1.23634e-12 2.00799e-11 ----------------------------------------------------------------------------------------------------- 11 Te 1 -2.796770649607054e+00 -2.796770649598845e+00 8.20943e-12 1.05713e-10 2 -1.062422803932071e+02 -1.062422803932239e+02 1.68541e-11 2.62759e-11 3 9.723458648554406e+01 9.723458648553706e+01 6.99174e-12 1.80336e-11 ----------------------------------------------------------------------------------------------------- 12 Te 1 -2.124332707718472e+01 -2.124332707716302e+01 2.16964e-11 1.18526e-10 2 1.885862936332337e+01 1.885862936333038e+01 7.00950e-12 6.78568e-11 3 2.616819234761913e+01 2.616819234761556e+01 3.56692e-12 8.88178e-12 ----------------------------------------------------------------------------------------------------- 13 Te 1 -6.127217749215257e+01 -6.127217749216166e+01 9.09495e-12 1.12237e-10 2 -8.558713950571449e+01 -8.558713950570312e+01 1.13687e-11 6.32383e-11 3 -3.506788047450866e+01 -3.506788047452154e+01 1.28892e-11 2.12665e-11 ----------------------------------------------------------------------------------------------------- 14 Te 1 7.024238191317272e+01 7.024238191317451e+01 1.79057e-12 8.25793e-11 2 7.188190375766230e+01 7.188190375765132e+01 1.09850e-11 1.06439e-11 3 5.510687710989371e+00 5.510687710987207e+00 2.16449e-12 2.60778e-11 ----------------------------------------------------------------------------------------------------- 15 Te 1 2.962870034351035e+01 2.962870034351097e+01 6.21725e-13 3.35483e-11 2 5.446680980938969e+01 5.446680980939293e+01 3.24718e-12 1.09971e-10 3 5.847155615204028e+01 5.847155615205410e+01 1.38201e-11 3.92859e-11 ----------------------------------------------------------------------------------------------------- 16 Te 1 3.521957273660779e+01 3.521957273660141e+01 6.38067e-12 2.06697e-11 2 1.125701925411105e+02 1.125701925410885e+02 2.20268e-11 9.26264e-11 3 -3.317034624245203e+01 -3.317034624247803e+01 2.59988e-11 2.59419e-11 ----------------------------------------------------------------------------------------------------- 17 Te 1 -3.546571682521079e+02 -3.546571682520955e+02 1.23350e-11 4.05862e-11 2 -2.706385168992921e+02 -2.706385168992691e+02 2.29647e-11 1.14596e-10 3 -4.717385390121489e+02 -4.717385390120900e+02 5.88898e-11 8.02629e-11 ----------------------------------------------------------------------------------------------------- 18 Te 1 2.385206921950503e+02 2.385206921950495e+02 8.81073e-13 4.47642e-11 2 1.773477374429627e+02 1.773477374429933e+02 3.06386e-11 3.19744e-11 3 -5.509933691249253e+01 -5.509933691248525e+01 7.28306e-12 9.23635e-11 ----------------------------------------------------------------------------------------------------- 19 Te 1 2.510471392050834e+02 2.510471392050862e+02 2.75691e-12 1.03171e-11 2 -9.647572335562666e+01 -9.647572335563302e+01 6.36646e-12 1.48304e-10 3 3.205485001255450e+02 3.205485001255823e+02 3.72893e-11 1.13289e-10 ----------------------------------------------------------------------------------------------------- 20 Te 1 -1.074964464938253e+02 -1.074964464938257e+02 4.54747e-13 1.12252e-10 2 1.702080684892441e+02 1.702080684892221e+02 2.19984e-11 2.10036e-11 3 1.950509442339063e+02 1.950509442338821e+02 2.41300e-11 1.78005e-10 ----------------------------------------------------------------------------------------------------- 21 Te 1 -1.106347670943473e+01 -1.106347670943687e+01 2.14051e-12 1.55858e-11 2 8.192637303249120e+00 8.192637303250391e+00 1.27187e-12 2.45901e-11 3 -8.439848459502796e+00 -8.439848459502509e+00 2.87770e-13 1.07558e-11 ----------------------------------------------------------------------------------------------------- 22 Te 1 7.660712103366542e+00 7.660712103374344e+00 7.80176e-12 8.77520e-12 2 -4.554755978348207e+01 -4.554755978348772e+01 5.64881e-12 2.87201e-11 3 -5.540174781250384e+01 -5.540174781250214e+01 1.69820e-12 1.14056e-10 ----------------------------------------------------------------------------------------------------- 23 Te 1 5.853014884602586e+00 5.853014884597102e+00 5.48361e-12 1.08580e-11 2 -1.013300215301820e+00 -1.013300215294528e+00 7.29283e-12 9.64939e-12 3 6.670985494353673e+00 6.670985494345857e+00 7.81597e-12 2.56275e-11 ----------------------------------------------------------------------------------------------------- 24 Te 1 -3.221529173007122e+01 -3.221529173007425e+01 3.02691e-12 2.13234e-11 2 -1.704074704403531e+01 -1.704074704402572e+01 9.59233e-12 3.52465e-11 3 -7.661676810811706e-01 -7.661676810805971e-01 5.73541e-13 5.88485e-11 ----------------------------------------------------------------------------------------------------- 25 Te 1 -8.830131288393000e+00 -8.830131288393265e+00 2.64677e-13 3.52394e-11 2 7.457232404466180e+01 7.457232404465617e+01 5.62750e-12 1.60014e-11 3 4.543799957694191e+01 4.543799957693913e+01 2.78533e-12 1.20288e-10 ----------------------------------------------------------------------------------------------------- 26 Te 1 -2.790820769164543e+00 -2.790820769163594e+00 9.48575e-13 2.78981e-11 2 1.996966472759249e+01 1.996966472759084e+01 1.65201e-12 5.48468e-11 3 -3.032101628790458e+01 -3.032101628790761e+01 3.03046e-12 2.55902e-11 ----------------------------------------------------------------------------------------------------- 27 Te 1 2.133682998639857e+01 2.133682998639888e+01 3.09086e-13 2.53628e-11 2 -3.142268915652483e+01 -3.142268915652179e+01 3.03402e-12 1.22906e-10 3 2.843448775648991e+01 2.843448775648881e+01 1.10134e-12 7.78009e-11 ----------------------------------------------------------------------------------------------------- 28 Te 1 -1.786870538337964e+01 -1.786870538337987e+01 2.30926e-13 5.77707e-11 2 1.513791135457057e+01 1.513791135457295e+01 2.38209e-12 2.66329e-11 3 -5.167708019319809e-02 -5.167708019374151e-02 5.43419e-13 2.56254e-11 ----------------------------------------------------------------------------------------------------- 29 Te 1 -2.006748058092101e+02 -2.006748058092067e+02 3.46745e-12 3.70619e-11 2 -2.393608875677773e+02 -2.393608875677505e+02 2.68017e-11 3.37366e-10 * 3 5.145393780354779e+01 5.145393780354220e+01 5.59197e-12 6.50857e-11 ----------------------------------------------------------------------------------------------------- 30 Te 1 1.974418370333694e+02 1.974418370333474e+02 2.19700e-11 2.50964e-10 * 2 1.878793212752430e+02 1.878793212752667e+02 2.37321e-11 1.21332e-10 3 1.428757464194584e+01 1.428757464193964e+01 6.19593e-12 1.02176e-11 ----------------------------------------------------------------------------------------------------- 31 Te 1 2.293367673471200e+01 2.293367673470193e+01 1.00684e-11 3.81668e-11 2 5.395371680653904e+01 5.395371680653938e+01 3.33955e-13 4.04938e-11 3 4.038381870640425e+01 4.038381870640071e+01 3.53850e-12 4.73236e-10 * ----------------------------------------------------------------------------------------------------- 32 Te 1 -4.089554104025108e-01 -4.089554104084366e-01 5.92576e-12 8.84859e-12 2 1.477900886520941e+00 1.477900886521019e+00 7.72715e-14 1.27780e-11 3 1.445689811537817e+01 1.445689811538199e+01 3.82627e-12 2.35953e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 1.44900e-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 = 5.66607475281 | (Configuration in file "config-Th.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Th 1 -8.682144932939716e+00 -8.682144932948464e+00 8.74856e-12 8.10374e-12 2 -1.575235850433435e+01 -1.575235850433266e+01 1.68399e-12 3.42126e-11 3 -1.208697710367336e+01 -1.208697710367666e+01 3.30047e-12 2.99050e-11 ----------------------------------------------------------------------------------------------------- 2 Th 1 1.241830860480817e+01 1.241830860480893e+01 7.54952e-13 2.06537e-11 2 -9.242651338325468e+00 -9.242651338326539e+00 1.07114e-12 3.51115e-11 3 -1.629778039078688e+01 -1.629778039078972e+01 2.83507e-12 4.75531e-11 ----------------------------------------------------------------------------------------------------- 3 Th 1 2.277649094461679e+01 2.277649094461603e+01 7.60281e-13 1.15890e-11 2 -1.390153886161937e+01 -1.390153886161926e+01 1.10134e-13 3.99378e-11 3 -3.155543095097928e+01 -3.155543095098069e+01 1.41043e-12 2.22329e-11 ----------------------------------------------------------------------------------------------------- 4 Th 1 -7.731661433504113e+00 -7.731661433500611e+00 3.50120e-12 2.89537e-11 2 2.514661359540148e+01 2.514661359540205e+01 5.64881e-13 1.50777e-11 3 4.495986982504936e+00 4.495986982506365e+00 1.42908e-12 1.14806e-11 ----------------------------------------------------------------------------------------------------- 5 Th 1 -6.055301081151788e+00 -6.055301081147966e+00 3.82183e-12 3.57048e-11 2 8.612804207591179e-01 8.612804207586083e-01 5.09592e-13 3.23715e-11 3 -8.648685840670811e-01 -8.648685840654047e-01 1.67644e-12 1.21374e-11 ----------------------------------------------------------------------------------------------------- 6 Th 1 2.265282663634785e+01 2.265282663634954e+01 1.69464e-12 1.26157e-11 2 -2.206240753515184e+01 -2.206240753515574e+01 3.90088e-12 6.73666e-11 3 -2.932094162118905e-01 -2.932094162126669e-01 7.76379e-13 2.38851e-11 ----------------------------------------------------------------------------------------------------- 7 Th 1 4.758472263597045e+00 4.758472263597726e+00 6.81233e-13 2.74493e-10 * 2 -8.462265474114332e-01 -8.462265474102674e-01 1.16585e-12 3.64767e-11 3 -3.209977531801351e+00 -3.209977531798642e+00 2.70894e-12 1.98992e-11 ----------------------------------------------------------------------------------------------------- 8 Th 1 1.865343330070055e+01 1.865343330069984e+01 7.06990e-13 2.57216e-11 2 -1.531904598247519e+01 -1.531904598247502e+01 1.63425e-13 1.30722e-11 3 -9.646662284367489e+00 -9.646662284365894e+00 1.59517e-12 4.52491e-11 ----------------------------------------------------------------------------------------------------- 9 Th 1 -3.478278809671021e+01 -3.478278809671259e+01 2.37321e-12 1.54472e-11 2 -7.198786055932785e+00 -7.198786055927816e+00 4.96847e-12 5.68470e-11 3 -2.266357159239152e+01 -2.266357159238477e+01 6.74305e-12 8.06004e-11 ----------------------------------------------------------------------------------------------------- 10 Th 1 1.427243730875192e+01 1.427243730875961e+01 7.69695e-12 5.60565e-11 2 1.198614874348279e+01 1.198614874348372e+01 9.30811e-13 2.52349e-11 3 -1.355999195970268e+01 -1.355999195969616e+01 6.52101e-12 1.76463e-11 ----------------------------------------------------------------------------------------------------- 11 Th 1 1.847039019364846e+01 1.847039019365507e+01 6.61871e-12 4.60254e-11 2 1.031319456666873e+01 1.031319456666795e+01 7.83373e-13 1.33706e-11 3 3.895514359499165e+01 3.895514359499117e+01 4.83169e-13 3.30687e-11 ----------------------------------------------------------------------------------------------------- 12 Th 1 -8.942392328630913e+00 -8.942392328618324e+00 1.25890e-11 2.04636e-11 2 2.845592766789942e+00 2.845592766790126e+00 1.83409e-13 1.71818e-11 3 7.115090233344532e+00 7.115090233343889e+00 6.42153e-13 1.74412e-11 ----------------------------------------------------------------------------------------------------- 13 Th 1 -3.919705433959574e+01 -3.919705433960631e+01 1.05729e-11 4.45084e-11 2 1.660254208967052e+01 1.660254208965903e+01 1.14895e-11 5.90106e-12 3 -1.984144207652979e+01 -1.984144207652565e+01 4.14246e-12 1.50067e-11 ----------------------------------------------------------------------------------------------------- 14 Th 1 7.026434992785490e+00 7.026434992785911e+00 4.20997e-13 1.35270e-11 2 1.906526848352132e+01 1.906526848351893e+01 2.38742e-12 6.58318e-11 3 -1.851545139143541e+01 -1.851545139144064e+01 5.22604e-12 4.82849e-11 ----------------------------------------------------------------------------------------------------- 15 Th 1 1.647013001231703e+01 1.647013001231608e+01 9.52127e-13 1.64775e-11 2 -2.219951597407995e+01 -2.219951597408209e+01 2.14229e-12 1.68008e-11 3 2.596911270829447e+01 2.596911270829803e+01 3.55982e-12 1.14682e-11 ----------------------------------------------------------------------------------------------------- 16 Th 1 -3.647864701535396e+00 -3.647864701526901e+00 8.49498e-12 5.33618e-11 2 5.640667582887754e+00 5.640667582886552e+00 1.20171e-12 9.41824e-12 3 6.988204491513600e+00 6.988204491539030e+00 2.54294e-11 5.52332e-11 ----------------------------------------------------------------------------------------------------- 17 Th 1 -2.327997963349166e+01 -2.327997963348399e+01 7.66676e-12 5.22213e-11 2 -1.146733781578111e+01 -1.146733781578930e+01 8.19789e-12 3.40332e-11 3 2.436343669565280e+01 2.436343669565612e+01 3.31823e-12 4.87645e-11 ----------------------------------------------------------------------------------------------------- 18 Th 1 -3.306636477325816e+01 -3.306636477326855e+01 1.03952e-11 5.87633e-10 * 2 2.831126650143747e+01 2.831126650142672e+01 1.07505e-11 8.85336e-12 3 1.200510197723705e+01 1.200510197722425e+01 1.27987e-11 1.12355e-11 ----------------------------------------------------------------------------------------------------- 19 Th 1 1.381536347697152e+01 1.381536347697275e+01 1.22391e-12 1.85807e-11 2 -1.491947715586462e+01 -1.491947715586005e+01 4.56701e-12 7.67209e-11 3 8.030437142736382e+00 8.030437142748816e+00 1.24345e-11 2.88694e-11 ----------------------------------------------------------------------------------------------------- 20 Th 1 -1.149172599061753e+01 -1.149172599061017e+01 7.36300e-12 3.91527e-11 2 1.135076441832848e+01 1.135076441832463e+01 3.84581e-12 1.09457e-10 3 -1.958245099745382e+00 -1.958245099745974e+00 5.92637e-13 1.01519e-11 ----------------------------------------------------------------------------------------------------- 21 Th 1 2.008027070850035e+01 2.008027070849225e+01 8.10019e-12 8.50022e-11 2 -1.746200980024688e+01 -1.746200980023766e+01 9.22284e-12 5.62252e-11 3 1.106885590638967e+01 1.106885590639108e+01 1.41398e-12 3.21929e-11 ----------------------------------------------------------------------------------------------------- 22 Th 1 -1.153007359822577e+00 -1.153007359822049e+00 5.28688e-13 1.02873e-11 2 1.125830334156953e+01 1.125830334156374e+01 5.79270e-12 2.30891e-11 3 -7.317394044907014e+00 -7.317394044908591e+00 1.57652e-12 1.59481e-11 ----------------------------------------------------------------------------------------------------- 23 Th 1 -2.099506298804157e+00 -2.099506298806271e+00 2.11431e-12 1.86374e-10 * 2 -5.272753226834466e+00 -5.272753226832133e+00 2.33236e-12 6.28839e-11 3 6.164242183465091e+00 6.164242183471332e+00 6.24123e-12 4.74332e-11 ----------------------------------------------------------------------------------------------------- 24 Th 1 6.822761646106637e+00 6.822761646098240e+00 8.39773e-12 1.21450e-11 2 -1.343284641864501e+01 -1.343284641864019e+01 4.82103e-12 4.75175e-11 3 1.122706445553758e+01 1.122706445553734e+01 2.36255e-13 4.01332e-11 ----------------------------------------------------------------------------------------------------- 25 Th 1 -2.234693226237909e+01 -2.234693226236449e+01 1.45981e-11 5.33262e-11 2 -1.874589304315501e+01 -1.874589304317183e+01 1.68221e-11 3.32072e-11 3 -1.896199558154074e+01 -1.896199558154219e+01 1.44595e-12 4.88498e-11 ----------------------------------------------------------------------------------------------------- 26 Th 1 9.956677846880400e+00 9.956677846876563e+00 3.83693e-12 6.73417e-11 2 1.294813487658365e+01 1.294813487658257e+01 1.08535e-12 1.02727e-11 3 1.383767020692059e+00 1.383767020699686e+00 7.62745e-12 1.03960e-10 ----------------------------------------------------------------------------------------------------- 27 Th 1 6.956997063752668e+00 6.956997063744166e+00 8.50253e-12 2.57980e-11 2 1.241477468982408e+00 1.241477468985239e+00 2.83107e-12 3.40483e-11 3 1.603337533860651e+01 1.603337533861079e+01 4.27747e-12 4.27995e-11 ----------------------------------------------------------------------------------------------------- 28 Th 1 1.051341410203554e+00 1.051341410191611e+00 1.19429e-11 8.44071e-11 2 5.649833973420364e+00 5.649833973413804e+00 6.56009e-12 5.40190e-12 3 4.687381686337705e+00 4.687381686335777e+00 1.92824e-12 1.27667e-11 ----------------------------------------------------------------------------------------------------- 29 Th 1 3.763329909854274e+00 3.763329909856352e+00 2.07834e-12 3.34217e-11 2 2.134846255135167e+01 2.134846255134086e+01 1.08109e-11 5.01537e-11 3 -9.243568905310921e+00 -9.243568905306310e+00 4.61142e-12 3.60156e-11 ----------------------------------------------------------------------------------------------------- 30 Th 1 -2.019545629483496e+00 -2.019545629483688e+00 1.91847e-13 5.46097e-11 2 1.234084481142100e+01 1.234084481142148e+01 4.72511e-13 3.21876e-11 3 -9.428966018089993e-01 -9.428966018373832e-01 2.83840e-11 1.23559e-10 ----------------------------------------------------------------------------------------------------- 31 Th 1 2.107505587305438e+00 2.107505587309352e+00 3.91331e-12 2.66034e-10 * 2 -6.656096704992726e+00 -6.656096704993437e+00 7.10543e-13 2.94129e-11 3 1.004032587060398e+01 1.004032587060590e+01 1.91669e-12 1.11277e-09 * ----------------------------------------------------------------------------------------------------- 32 Th 1 2.443096954776391e+00 2.443096954779548e+00 3.15703e-12 5.95990e-11 2 -2.431451227426023e+00 -2.431451227433062e+00 7.03837e-12 4.64135e-11 3 -1.568062772648243e+00 -1.568062772648231e+00 1.28786e-14 1.33526e-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 dicontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 3.01029e-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 = 4.4008436203 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 3.151440769171826e-01 3.151440769181570e-01 9.74443e-13 3.51463e-12 2 -9.738294707656897e-01 -9.738294707654014e-01 2.88325e-13 3.37408e-12 3 -1.912670885788369e+00 -1.912670885787126e+00 1.24345e-12 3.74967e-12 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -2.725083100570772e+01 -2.725083100570797e+01 2.52243e-13 3.26505e-10 * 2 1.685233981141957e+01 1.685233981142084e+01 1.26832e-12 4.29523e-12 3 -5.039172234563774e+00 -5.039172234564877e+00 1.10223e-12 1.30917e-12 ----------------------------------------------------------------------------------------------------- 3 Ti 1 1.204358481767159e+01 1.204358481767028e+01 1.31095e-12 1.39195e-11 2 -3.217760646254518e+01 -3.217760646254537e+01 1.91847e-13 1.33582e-12 3 -3.355479221221603e+01 -3.355479221221545e+01 5.75540e-13 9.00968e-12 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -7.663435057359126e+00 -7.663435057362723e+00 3.59712e-12 7.90745e-12 2 6.197644082312118e+00 6.197644082311182e+00 9.36140e-13 8.76543e-12 3 2.756859100217286e+00 2.756859100217675e+00 3.89466e-13 1.94276e-11 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.885849926962069e+00 -1.885849926961749e+00 3.20632e-13 5.75517e-12 2 -2.448332748556587e+01 -2.448332748556223e+01 3.64153e-12 3.27702e-11 3 -2.059797492381270e+01 -2.059797492379959e+01 1.31095e-11 3.18643e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 2.680123955489954e+01 2.680123955489946e+01 7.10543e-14 5.35039e-12 2 2.143638013356704e+01 2.143638013356756e+01 5.18696e-13 1.18554e-11 3 -3.707448198787071e+01 -3.707448198787262e+01 1.90425e-12 7.58149e-12 ----------------------------------------------------------------------------------------------------- 7 Ti 1 2.505489316022261e+01 2.505489316021588e+01 6.73239e-12 2.22151e-11 2 -4.342542611393269e+01 -4.342542611393454e+01 1.84741e-12 8.73968e-12 3 4.376093286848391e+01 4.376093286848194e+01 1.96820e-12 1.99094e-11 ----------------------------------------------------------------------------------------------------- 8 Ti 1 -3.378422677711918e+01 -3.378422677711681e+01 2.36611e-12 8.67573e-12 2 -4.379190598516578e+01 -4.379190598516571e+01 7.10543e-14 5.54223e-13 3 8.175955977628354e+01 8.175955977628111e+01 2.43006e-12 4.32436e-11 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -5.990018656566171e+00 -5.990018656562817e+00 3.35465e-12 7.97318e-12 2 -4.511369575795299e+00 -4.511369575797305e+00 2.00640e-12 6.28653e-12 3 -1.301987933376175e+01 -1.301987933375739e+01 4.35918e-12 8.95461e-12 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.908358992208106e+01 -1.908358992208033e+01 7.31859e-13 1.23457e-11 2 3.365242771249583e+00 3.365242771250119e+00 5.35572e-13 2.25708e-11 3 -2.726468980221761e+01 -2.726468980221642e+01 1.19016e-12 3.79430e-12 ----------------------------------------------------------------------------------------------------- 11 Ti 1 5.933667547938893e+00 5.933667547938748e+00 1.45661e-13 4.32809e-12 2 -2.193754730391120e+01 -2.193754730391151e+01 3.16192e-13 1.31131e-11 3 1.278318915369135e+01 1.278318915369415e+01 2.80131e-12 5.73941e-12 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -9.334432400192906e+00 -9.334432400195888e+00 2.98250e-12 5.38414e-12 2 1.383141557863571e+01 1.383141557863669e+01 9.82325e-13 5.19407e-12 3 2.767808487237220e+00 2.767808487236038e+00 1.18172e-12 2.86970e-12 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -4.213914154540027e+00 -4.213914154540220e+00 1.92735e-13 2.56684e-12 2 6.111484876115955e+01 6.111484876116283e+01 3.27560e-12 7.33138e-11 3 -6.618425034278860e+01 -6.618425034278528e+01 3.32534e-12 1.53335e-11 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -4.975492970545291e-01 -4.975492970537381e-01 7.91034e-13 3.17280e-12 2 -3.385091078455339e-01 -3.385091078457927e-01 2.58793e-13 1.72024e-12 3 1.538508906632231e+00 1.538508906632071e+00 1.59872e-13 1.91256e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 1.758038705521558e+01 1.758038705521122e+01 4.36629e-12 1.37881e-11 2 2.818697862632815e+01 2.818697862633300e+01 4.85301e-12 2.05418e-11 3 -2.989040398070221e+01 -2.989040398070009e+01 2.12097e-12 7.69873e-12 ----------------------------------------------------------------------------------------------------- 16 Ti 1 3.383707730376905e+01 3.383707730376623e+01 2.82085e-12 2.33200e-11 2 1.626669800100110e+01 1.626669800099944e+01 1.65556e-12 1.50351e-11 3 3.315666105541631e+01 3.315666105541310e+01 3.21876e-12 1.33440e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 -2.109834299132236e+01 -2.109834299132176e+01 6.00409e-13 2.25882e-11 2 -1.412820808376680e+01 -1.412820808376877e+01 1.96110e-12 1.25056e-12 3 -1.036175991456893e+01 -1.036175991457041e+01 1.47971e-12 1.16778e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 5.532958444095329e+00 5.532958444095663e+00 3.33955e-13 1.77387e-11 2 3.828483090213722e+01 3.828483090213196e+01 5.26512e-12 4.31584e-11 3 1.657916207736850e+01 1.657916207737220e+01 3.69837e-12 1.46478e-11 ----------------------------------------------------------------------------------------------------- 19 Ti 1 1.648008951088051e+01 1.648008951087845e+01 2.06413e-12 2.47979e-11 2 -1.241924493841232e+01 -1.241924493841011e+01 2.20801e-12 1.49161e-11 3 1.124925173454825e+01 1.124925173454745e+01 7.97584e-13 9.22089e-11 * ----------------------------------------------------------------------------------------------------- 20 Ti 1 -1.019453416750982e+01 -1.019453416750744e+01 2.38209e-12 8.59561e-11 * 2 2.163622454164617e+01 2.163622454165185e+01 5.68079e-12 2.79741e-11 3 1.363460096746043e+01 1.363460096746009e+01 3.35731e-13 1.15694e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 7.224530863663509e+00 7.224530863670863e+00 7.35412e-12 1.17497e-11 2 -2.367907739408015e+00 -2.367907739408540e+00 5.25358e-13 1.11147e-11 3 -1.940153975799668e+00 -1.940153975798757e+00 9.10605e-13 2.41602e-11 ----------------------------------------------------------------------------------------------------- 22 Ti 1 3.909121281708571e+00 3.909121281709947e+00 1.37534e-12 1.35447e-12 2 -2.927063019508442e+01 -2.927063019508588e+01 1.46017e-12 9.27614e-12 3 2.281372691589156e+01 2.281372691589399e+01 2.43716e-12 3.14166e-11 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.699284039578769e+00 -1.699284039577164e+00 1.60494e-12 3.47389e-12 2 1.524415127254293e+00 1.524415127248572e+00 5.72098e-12 1.24787e-11 3 -1.110278616177615e+00 -1.110278616177834e+00 2.19158e-13 3.89511e-12 ----------------------------------------------------------------------------------------------------- 24 Ti 1 2.404390563842443e+01 2.404390563843126e+01 6.83187e-12 2.71818e-11 2 -2.202672435186231e+01 -2.202672435186329e+01 9.80549e-13 3.41096e-11 3 1.532328606263522e+00 1.532328606264262e+00 7.40741e-13 7.09064e-11 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -4.580351433700213e+00 -4.580351433704704e+00 4.49063e-12 1.80256e-11 2 -1.844276376652430e+01 -1.844276376652827e+01 3.96483e-12 1.56000e-11 3 -1.152425439243093e+01 -1.152425439242930e+01 1.63247e-12 3.17808e-11 ----------------------------------------------------------------------------------------------------- 26 Ti 1 1.916836563317262e+01 1.916836563317597e+01 3.35021e-12 4.27779e-10 * 2 4.832489102525045e+00 4.832489102525733e+00 6.88338e-13 1.54623e-11 3 -2.052029751597761e+01 -2.052029751596362e+01 1.39941e-11 1.24878e-11 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -1.919162299857334e+01 -1.919162299857305e+01 2.91323e-13 4.42064e-11 2 1.972129078567065e+01 1.972129078567523e+01 4.57590e-12 1.80798e-11 3 2.445496303033139e+00 2.445496303030823e+00 2.31593e-12 4.92273e-12 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -1.421755929881182e+01 -1.421755929881022e+01 1.59872e-12 3.91687e-12 2 8.530454663054586e+00 8.530454663055099e+00 5.13367e-13 3.92255e-11 3 2.637662256078330e+01 2.637662256078484e+01 1.54188e-12 2.96829e-11 ----------------------------------------------------------------------------------------------------- 29 Ti 1 -3.837156999255753e+01 -3.837156999255455e+01 2.97717e-12 5.66374e-11 2 -1.675555453187276e+01 -1.675555453187356e+01 7.99361e-13 2.01226e-11 3 5.948962854525925e+00 5.948962854526535e+00 6.10179e-13 4.27214e-12 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.883837416252055e+01 1.883837416251782e+01 2.73204e-12 8.84057e-11 * 2 2.589265098269557e+01 2.589265098270360e+01 8.02913e-12 2.24105e-11 3 -4.330791452659451e-01 -4.330791452658916e-01 5.34572e-14 4.68764e-12 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.238549153757362e+00 -1.238549153757018e+00 3.43725e-13 1.24021e-11 2 -6.186892426410595e-02 -6.186892426513033e-02 1.02438e-12 1.32881e-11 3 -2.955111755121936e-01 -2.955111755127594e-01 5.65770e-13 8.55382e-12 ----------------------------------------------------------------------------------------------------- 32 Ti 1 3.532322222294059e+00 3.532322222292373e+00 1.68621e-12 2.57896e-11 2 -5.614798339340913e-01 -5.614798339321305e-01 1.96076e-12 1.26232e-11 3 1.619979071618154e+00 1.619979071612226e+00 5.92815e-12 1.62876e-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 dicontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.65572e-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 = 3.98826503754 | (Configuration in file "config-Tl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tl 1 -1.281229427947480e+00 -1.281229427947348e+00 1.32339e-13 3.31113e-12 2 -1.021974969025946e+01 -1.021974969026018e+01 7.15872e-13 1.08358e-11 3 -1.120832393053443e+01 -1.120832393053577e+01 1.34470e-12 4.89919e-12 ----------------------------------------------------------------------------------------------------- 2 Tl 1 5.120919605285616e+00 5.120919605285723e+00 1.06581e-13 7.66942e-12 2 2.592011814351925e+00 2.592011814351915e+00 1.02141e-14 6.76970e-12 3 -2.351464482386363e+00 -2.351464482386420e+00 5.68434e-14 2.69118e-13 ----------------------------------------------------------------------------------------------------- 3 Tl 1 -5.830053574076254e-01 -5.830053574072187e-01 4.06675e-13 6.65956e-12 2 -1.289358820082070e+00 -1.289358820082150e+00 8.08242e-14 4.18354e-12 3 1.520344547029190e+00 1.520344547030347e+00 1.15707e-12 3.02069e-12 ----------------------------------------------------------------------------------------------------- 4 Tl 1 -2.086207182405624e+00 -2.086207182401868e+00 3.75611e-12 5.44320e-12 2 8.931890593444322e-01 8.931890593446238e-01 1.91624e-13 6.32949e-12 3 2.319287369602323e+01 2.319287369602236e+01 8.66862e-13 2.88978e-11 ----------------------------------------------------------------------------------------------------- 5 Tl 1 6.698239556603574e-01 6.698239556604678e-01 1.10467e-13 5.96423e-12 2 -4.859337746701596e+00 -4.859337746700353e+00 1.24256e-12 4.79146e-11 3 -3.410433729550132e+00 -3.410433729550969e+00 8.37552e-13 3.31735e-12 ----------------------------------------------------------------------------------------------------- 6 Tl 1 2.649679083590857e+00 2.649679083591441e+00 5.83533e-13 6.62258e-10 * 2 2.704481281850628e+00 2.704481281851009e+00 3.81029e-13 4.33653e-12 3 -1.019892227067400e-02 -1.019892227104070e-02 3.66703e-13 7.02729e-12 ----------------------------------------------------------------------------------------------------- 7 Tl 1 2.744074626598836e+00 2.744074626599349e+00 5.12923e-13 5.54534e-11 2 -3.228513452496955e+00 -3.228513452495085e+00 1.86962e-12 2.23861e-11 3 -4.345839338759196e+00 -4.345839338760096e+00 8.99725e-13 1.99067e-11 ----------------------------------------------------------------------------------------------------- 8 Tl 1 -3.494867929881459e+00 -3.494867929880487e+00 9.71223e-13 3.21299e-12 2 3.103746260691523e+00 3.103746260692335e+00 8.12239e-13 7.26441e-12 3 -6.381788307390684e+00 -6.381788307388931e+00 1.75238e-12 4.12914e-12 ----------------------------------------------------------------------------------------------------- 9 Tl 1 -2.762738136386773e+00 -2.762738136387036e+00 2.62901e-13 1.00275e-11 2 1.211431718718096e+01 1.211431718718211e+01 1.15108e-12 9.80194e-12 3 -8.995826513721610e+00 -8.995826513721989e+00 3.78364e-13 1.97797e-11 ----------------------------------------------------------------------------------------------------- 10 Tl 1 -6.072216864427815e+00 -6.072216864429334e+00 1.51967e-12 2.04023e-11 2 2.523524983144578e+00 2.523524983145111e+00 5.32907e-13 6.34115e-12 3 -5.779757421531646e+00 -5.779757421529298e+00 2.34834e-12 2.49125e-11 ----------------------------------------------------------------------------------------------------- 11 Tl 1 4.228671989276086e+00 4.228671989276058e+00 2.84217e-14 4.53948e-12 2 -7.706255119995808e+00 -7.706255119995435e+00 3.72147e-13 6.58407e-12 3 2.831619543185088e+00 2.831619543185889e+00 8.01137e-13 4.61231e-12 ----------------------------------------------------------------------------------------------------- 12 Tl 1 -4.774162669903444e+00 -4.774162669903644e+00 1.99840e-13 7.61524e-12 2 8.110518461444528e+00 8.110518461445094e+00 5.66658e-13 1.25482e-11 3 -4.339805736230301e+00 -4.339805736229855e+00 4.45866e-13 3.74989e-12 ----------------------------------------------------------------------------------------------------- 13 Tl 1 -1.258245175557680e-01 -1.258245175546581e-01 1.10986e-12 1.12726e-11 2 -9.054950199840309e+00 -9.054950199840443e+00 1.33227e-13 8.06288e-12 3 -6.945653687504621e+00 -6.945653687505145e+00 5.24025e-13 1.85194e-11 ----------------------------------------------------------------------------------------------------- 14 Tl 1 1.954516796242197e+00 1.954516796242379e+00 1.81632e-13 4.04250e-11 2 3.050013539540278e+00 3.050013539540143e+00 1.34559e-13 3.26184e-12 3 -4.007043272389699e+00 -4.007043272388198e+00 1.50102e-12 1.76925e-12 ----------------------------------------------------------------------------------------------------- 15 Tl 1 1.528548878912810e+00 1.528548878913416e+00 6.05738e-13 9.33920e-12 2 -6.455570005702474e+00 -6.455570005699788e+00 2.68585e-12 6.80167e-12 3 3.011366797703062e+00 3.011366797702360e+00 7.02105e-13 7.44738e-12 ----------------------------------------------------------------------------------------------------- 16 Tl 1 3.824310784774412e+00 3.824310784774423e+00 1.11022e-14 2.08247e-11 2 9.039275836346944e+00 9.039275836350045e+00 3.10152e-12 5.45164e-12 3 1.232227964689283e+01 1.232227964689486e+01 2.03038e-12 4.44587e-11 ----------------------------------------------------------------------------------------------------- 17 Tl 1 -2.995030762504983e+00 -2.995030762505644e+00 6.61693e-13 5.15658e-10 * 2 -1.276745615842915e+01 -1.276745615842643e+01 2.72138e-12 2.19273e-11 3 -1.316376997468371e+01 -1.316376997468372e+01 1.42109e-14 1.78062e-11 ----------------------------------------------------------------------------------------------------- 18 Tl 1 -1.450637202527698e+01 -1.450637202527726e+01 2.75335e-13 3.12319e-11 2 -1.504827179593830e+01 -1.504827179593951e+01 1.20437e-12 1.06528e-11 3 -8.252495664004444e+00 -8.252495664004623e+00 1.79412e-13 5.36637e-12 ----------------------------------------------------------------------------------------------------- 19 Tl 1 2.171248701671161e-01 2.171248701657606e-01 1.35550e-12 3.07082e-11 2 -1.176797805684127e+01 -1.176797805684085e+01 4.13891e-13 1.63496e-11 3 4.414776137615972e+00 4.414776137596442e+00 1.95302e-11 1.69580e-11 ----------------------------------------------------------------------------------------------------- 20 Tl 1 -7.938186151279429e+00 -7.938186151278868e+00 5.61329e-13 2.90621e-11 2 1.535096218635763e+01 1.535096218634907e+01 8.55493e-12 1.45253e-11 3 1.286761816503304e+01 1.286761816503354e+01 4.95604e-13 1.26779e-11 ----------------------------------------------------------------------------------------------------- 21 Tl 1 -1.128596058010857e+01 -1.128596058010907e+01 4.93827e-13 1.52589e-12 2 -9.440980775619874e+00 -9.440980775622865e+00 2.99138e-12 1.77813e-11 3 2.610226736439161e+00 2.610226736437792e+00 1.36868e-12 3.16884e-11 ----------------------------------------------------------------------------------------------------- 22 Tl 1 1.009486819269324e+01 1.009486819269438e+01 1.14753e-12 1.28129e-11 2 1.810930272103688e+01 1.810930272103966e+01 2.77822e-12 3.24896e-11 3 -3.631584051496000e+00 -3.631584051495345e+00 6.54587e-13 1.76397e-11 ----------------------------------------------------------------------------------------------------- 23 Tl 1 4.612285110569546e+00 4.612285110568767e+00 7.78932e-13 4.50751e-12 2 -9.172577689716839e+00 -9.172577689715416e+00 1.42286e-12 3.10383e-11 3 1.093715044117507e+01 1.093715044117245e+01 2.62723e-12 8.92761e-11 * ----------------------------------------------------------------------------------------------------- 24 Tl 1 5.323552985640834e+00 5.323552985636648e+00 4.18598e-12 3.32134e-11 2 9.431761620327951e+00 9.431761620330507e+00 2.55618e-12 3.41487e-11 3 3.607270686868968e+00 3.607270686870876e+00 1.90870e-12 2.87192e-12 ----------------------------------------------------------------------------------------------------- 25 Tl 1 -3.301515927945417e+00 -3.301515927949928e+00 4.51061e-12 4.21352e-12 2 -4.807066831589785e+00 -4.807066831589258e+00 5.27578e-13 9.64651e-12 3 3.564079887725158e+00 3.564079887725248e+00 9.05942e-14 2.31348e-11 ----------------------------------------------------------------------------------------------------- 26 Tl 1 5.552343228566253e+00 5.552343228563285e+00 2.96740e-12 2.87539e-11 2 5.153535446027272e+00 5.153535446022945e+00 4.32721e-12 2.86544e-11 3 -1.002091697568588e+01 -1.002091697568351e+01 2.36433e-12 1.00169e-11 ----------------------------------------------------------------------------------------------------- 27 Tl 1 2.834123519937578e+00 2.834123519937715e+00 1.36335e-13 2.40727e-11 2 -1.079108779807716e+01 -1.079108779806491e+01 1.22515e-11 3.80140e-11 3 1.012257252207483e+01 1.012257252207699e+01 2.15117e-12 1.12355e-11 ----------------------------------------------------------------------------------------------------- 28 Tl 1 -1.102608951469600e+01 -1.102608951469503e+01 9.73444e-13 6.84075e-12 2 5.898410569050642e+00 5.898410569049855e+00 7.87814e-13 8.25029e-12 3 5.993947161802494e+00 5.993947161803483e+00 9.88543e-13 2.10516e-11 ----------------------------------------------------------------------------------------------------- 29 Tl 1 2.031007658319940e+01 2.031007658319905e+01 3.51719e-13 3.85825e-12 2 1.779832287036104e+01 1.779832287036807e+01 7.02371e-12 1.02887e-11 3 -5.572887792001111e+00 -5.572887792000592e+00 5.18696e-13 1.08331e-11 ----------------------------------------------------------------------------------------------------- 30 Tl 1 5.223158104174735e+00 5.223158104177146e+00 2.41052e-12 1.05471e-11 2 8.715126594471574e+00 8.715126594467815e+00 3.75877e-12 1.71330e-11 3 -1.334108215400546e+01 -1.334108215400511e+01 3.42837e-13 1.27889e-10 * ----------------------------------------------------------------------------------------------------- 31 Tl 1 8.181572914795050e+00 8.181572914797977e+00 2.92744e-12 8.53717e-12 2 -1.565348032143185e+01 -1.565348032142894e+01 2.90967e-12 6.52989e-12 3 7.123102044779775e+00 7.123102044781859e+00 2.08455e-12 9.40226e-12 ----------------------------------------------------------------------------------------------------- 32 Tl 1 -1.283624418235754e+01 -1.283624418235538e+01 2.16360e-12 1.63123e-11 2 7.674134031194119e+00 7.674134031191151e+00 2.96740e-12 8.57092e-12 3 7.639643939798070e+00 7.639643939796027e+00 2.04281e-12 1.42268e-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 dicontinuities. Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 3.59551e-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 = Tm | a0 = 5.22600269318 | (Configuration in file "config-Tm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Tm 1 -4.511328720752206e+00 -4.511328720750872e+00 1.33404e-12 2.88747e-12 2 -2.422408213171118e+00 -2.422408213166135e+00 4.98268e-12 4.24150e-12 3 -1.783795938367086e+00 -1.783795938367038e+00 4.72955e-14 4.11537e-12 ----------------------------------------------------------------------------------------------------- 2 Tm 1 -3.393005586775979e+00 -3.393005586776934e+00 9.55236e-13 4.30931e-11 * 2 5.976874084194290e+00 5.976874084191559e+00 2.73115e-12 4.04654e-12 3 -7.538628198030593e+00 -7.538628198027717e+00 2.87592e-12 4.25882e-12 ----------------------------------------------------------------------------------------------------- 3 Tm 1 4.744743083840195e+00 4.744743083840337e+00 1.42109e-13 1.30846e-11 2 -2.858777518314924e+00 -2.858777518313724e+00 1.19993e-12 5.49827e-12 3 1.196113979972197e+00 1.196113979972845e+00 6.47704e-13 6.72706e-12 ----------------------------------------------------------------------------------------------------- 4 Tm 1 -3.594906858287623e+00 -3.594906858288391e+00 7.68274e-13 2.39231e-12 2 -5.227242191977446e+00 -5.227242191976733e+00 7.13207e-13 9.14824e-14 3 -5.866574104973833e+00 -5.866574104972865e+00 9.68114e-13 7.87459e-12 ----------------------------------------------------------------------------------------------------- 5 Tm 1 -4.500801548450010e+00 -4.500801548446602e+00 3.40794e-12 7.26441e-12 2 -6.790637492316677e+00 -6.790637492315843e+00 8.34000e-13 7.43405e-12 3 -3.207562697572144e-01 -3.207562697575340e-01 3.19633e-13 7.60697e-12 ----------------------------------------------------------------------------------------------------- 6 Tm 1 6.685871661792490e+00 6.685871661791842e+00 6.47482e-13 9.33920e-12 2 3.625292388502031e+00 3.625292388501947e+00 8.48210e-14 7.66009e-12 3 -2.069982801881060e+00 -2.069982801881522e+00 4.61853e-13 6.92824e-12 ----------------------------------------------------------------------------------------------------- 7 Tm 1 3.687984860422440e+00 3.687984860421327e+00 1.11244e-12 1.12426e-11 2 -1.508639355542538e+00 -1.508639355541327e+00 1.21125e-12 2.78373e-11 3 -4.890027102993812e+00 -4.890027102993519e+00 2.92211e-13 7.89946e-12 ----------------------------------------------------------------------------------------------------- 8 Tm 1 3.850043666142876e+00 3.850043666144078e+00 1.20215e-12 5.00000e-12 2 -1.706682173599685e+00 -1.706682173598335e+00 1.34981e-12 4.86677e-12 3 7.452651442581781e+00 7.452651442581601e+00 1.80300e-13 3.14406e-11 ----------------------------------------------------------------------------------------------------- 9 Tm 1 -3.296990309471545e+00 -3.296990309471518e+00 2.70894e-14 5.74207e-12 2 -3.670583242187385e+00 -3.670583242189760e+00 2.37410e-12 1.26108e-10 * 3 -3.585698357515977e+00 -3.585698357516656e+00 6.79012e-13 1.52589e-12 ----------------------------------------------------------------------------------------------------- 10 Tm 1 4.245703945507972e+00 4.245703945507392e+00 5.79981e-13 5.63194e-12 2 2.111417424079236e+00 2.111417424078478e+00 7.58504e-13 1.57785e-12 3 -2.573964009016200e+00 -2.573964009018952e+00 2.75158e-12 1.15894e-11 ----------------------------------------------------------------------------------------------------- 11 Tm 1 1.443959301870742e+01 1.443959301870591e+01 1.51346e-12 3.62022e-12 2 -3.930281746682028e+00 -3.930281746682975e+00 9.47242e-13 2.03393e-12 3 -7.256524719312762e+00 -7.256524719312143e+00 6.19060e-13 2.88356e-11 ----------------------------------------------------------------------------------------------------- 12 Tm 1 -8.421776612637307e+00 -8.421776612637087e+00 2.20268e-13 9.75220e-12 2 7.755576562253942e+00 7.755576562252990e+00 9.52127e-13 2.11653e-12 3 1.324893088712893e-01 1.324893088718322e-01 5.42871e-13 7.26721e-12 ----------------------------------------------------------------------------------------------------- 13 Tm 1 -4.344876226370431e+00 -4.344876226372267e+00 1.83586e-12 6.84075e-12 2 -8.186960315254620e-01 -8.186960315253248e-01 1.37224e-13 4.14213e-12 3 -6.159800563712234e+00 -6.159800563714096e+00 1.86251e-12 1.15721e-11 ----------------------------------------------------------------------------------------------------- 14 Tm 1 1.137572757484193e+00 1.137572757483567e+00 6.26388e-13 2.25393e-11 2 6.135823024757852e-01 6.135823024754583e-01 3.26850e-13 2.39597e-12 3 -3.039027462772972e-02 -3.039027462810737e-02 3.77646e-13 4.99111e-12 ----------------------------------------------------------------------------------------------------- 15 Tm 1 5.967590011638319e+00 5.967590011637570e+00 7.48734e-13 7.92078e-12 2 5.022683746265867e+00 5.022683746263452e+00 2.41496e-12 1.14220e-12 3 6.905255294127387e-01 6.905255294138966e-01 1.15785e-12 9.09961e-12 ----------------------------------------------------------------------------------------------------- 16 Tm 1 -3.720102248005904e-01 -3.720102248009072e-01 3.16858e-13 8.72602e-12 2 2.583884363657245e+00 2.583884363657256e+00 1.06581e-14 4.20197e-12 3 2.265289502454296e+00 2.265289502455005e+00 7.08766e-13 1.75091e-11 ----------------------------------------------------------------------------------------------------- 17 Tm 1 -2.559875431885482e+00 -2.559875431886286e+00 8.03801e-13 3.42393e-12 2 -1.020889143840400e+00 -1.020889143837546e+00 2.85416e-12 3.75899e-12 3 3.656547249616423e+00 3.656547249616140e+00 2.83773e-13 2.79066e-12 ----------------------------------------------------------------------------------------------------- 18 Tm 1 1.601891197674882e+00 1.601891197673742e+00 1.14020e-12 4.22107e-12 2 -2.334045118599779e+00 -2.334045118600413e+00 6.34159e-13 4.92184e-12 3 4.838008852300589e+00 4.838008852300199e+00 3.89910e-13 1.04201e-11 ----------------------------------------------------------------------------------------------------- 19 Tm 1 -3.590882991876326e-03 -3.590882989200797e-03 2.67553e-12 9.28978e-12 2 2.031982845991123e-01 2.031982846009802e-01 1.86787e-12 2.22251e-11 3 -7.530821404794983e-01 -7.530821404805405e-01 1.04217e-12 5.25380e-12 ----------------------------------------------------------------------------------------------------- 20 Tm 1 -5.913200214311445e-02 -5.913200214219984e-02 9.14616e-13 1.85621e-11 2 2.649006447243958e-01 2.649006447249153e-01 5.19418e-13 5.93303e-12 3 -4.226946963336489e-01 -4.226946963333431e-01 3.05755e-13 2.57327e-12 ----------------------------------------------------------------------------------------------------- 21 Tm 1 -8.001462888068254e+00 -8.001462888068332e+00 7.81597e-14 4.82281e-12 2 -3.046977911224706e+00 -3.046977911226104e+00 1.39888e-12 6.10711e-12 3 3.056885194532434e+00 3.056885194532301e+00 1.32339e-13 3.06111e-12 ----------------------------------------------------------------------------------------------------- 22 Tm 1 3.678882614802528e+00 3.678882614800906e+00 1.62137e-12 1.25122e-11 2 2.997030221649425e+00 2.997030221648725e+00 6.99885e-13 4.67670e-12 3 3.107204176695732e+00 3.107204176696714e+00 9.82325e-13 6.54410e-12 ----------------------------------------------------------------------------------------------------- 23 Tm 1 -1.586818978996875e-01 -1.586818978992301e-01 4.57440e-13 1.30917e-09 * 2 -2.784195672942104e-01 -2.784195672904305e-01 3.77992e-12 3.20463e-09 * 3 5.545122241979699e-01 5.545122241978501e-01 1.19793e-13 8.41227e-12 ----------------------------------------------------------------------------------------------------- 24 Tm 1 3.398034253178102e+00 3.398034253181387e+00 3.28537e-12 4.49907e-12 2 -3.067274614723588e+00 -3.067274614724294e+00 7.06102e-13 5.17408e-12 3 7.735362609852876e-01 7.735362609851376e-01 1.49991e-13 4.17721e-12 ----------------------------------------------------------------------------------------------------- 25 Tm 1 -7.459639072691567e+00 -7.459639072680719e+00 1.08473e-11 3.72342e-11 * 2 2.681878052072884e+00 2.681878052072108e+00 7.75380e-13 5.51470e-12 3 1.186079140895423e+01 1.186079140895188e+01 2.35012e-12 2.03855e-11 ----------------------------------------------------------------------------------------------------- 26 Tm 1 3.702461182606276e+00 3.702461182603715e+00 2.56151e-12 1.66804e-11 2 1.602018633118669e+00 1.602018633117073e+00 1.59517e-12 1.05855e-11 3 4.009099183469571e+00 4.009099183469539e+00 3.19744e-14 3.28448e-12 ----------------------------------------------------------------------------------------------------- 27 Tm 1 -3.668702218782964e+00 -3.668702218783299e+00 3.34843e-13 4.93383e-13 2 3.102312702490201e+00 3.102312702491086e+00 8.85070e-13 3.25251e-12 3 -4.353628841188024e-01 -4.353628841185543e-01 2.48024e-13 2.54491e-12 ----------------------------------------------------------------------------------------------------- 28 Tm 1 -2.092242154942147e-01 -2.092242154944443e-01 2.29650e-13 2.08958e-11 2 -4.245769309118581e-01 -4.245769309074903e-01 4.36778e-12 7.09643e-12 3 1.682283623615707e-01 1.682283623618153e-01 2.44582e-13 6.58512e-11 * ----------------------------------------------------------------------------------------------------- 29 Tm 1 -3.103252612238656e+00 -3.103252612236080e+00 2.57527e-12 9.58567e-12 2 -4.703039969602676e-01 -4.703039969602993e-01 3.17524e-14 1.15080e-11 3 2.891895670037821e-01 2.891895670042918e-01 5.09703e-13 1.08817e-11 ----------------------------------------------------------------------------------------------------- 30 Tm 1 7.269721780348510e-01 7.269721780332487e-01 1.60238e-12 2.13263e-12 2 1.025110016642312e-01 1.025110016663476e-01 2.11643e-12 1.02659e-11 3 -4.127620426625814e-01 -4.127620426622907e-01 2.90712e-13 8.86041e-12 ----------------------------------------------------------------------------------------------------- 31 Tm 1 3.135165181930094e+00 3.135165181929233e+00 8.61533e-13 3.90497e-11 * 2 -3.777192708735301e+00 -3.777192708736133e+00 8.32223e-13 7.17471e-12 3 -4.290518611345233e-01 -4.290518611336394e-01 8.83904e-13 3.10146e-12 ----------------------------------------------------------------------------------------------------- 32 Tm 1 -3.343252304021127e+00 -3.343252304020590e+00 5.36904e-13 1.77285e-11 2 4.710467545860059e+00 4.710467545858653e+00 1.40599e-12 1.90736e-11 3 4.780237215076676e-01 4.780237215023626e-01 5.30498e-12 8.09025e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 7.45089e-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 = Ts | a0 = 4.53837013245 | (Configuration in file "config-Ts.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ts 1 -2.446690513388765e+00 -2.446690513391155e+00 2.39053e-12 1.85323e-11 2 -5.279423558861888e+00 -5.279423558863282e+00 1.39444e-12 8.19078e-12 3 -6.314027661075884e+00 -6.314027661078474e+00 2.58993e-12 2.88223e-11 ----------------------------------------------------------------------------------------------------- 2 Ts 1 9.322474005172102e-01 9.322474005150126e-01 2.19758e-12 2.33904e-11 2 -9.231118492885875e+00 -9.231118492887346e+00 1.47082e-12 5.43388e-12 3 -2.396779730244999e+01 -2.396779730244948e+01 5.15143e-13 1.88649e-12 ----------------------------------------------------------------------------------------------------- 3 Ts 1 -1.158237634576504e+01 -1.158237634576518e+01 1.42109e-13 1.86748e-11 2 -1.133562794035831e+01 -1.133562794035932e+01 1.00719e-12 1.67866e-12 3 1.091845739732425e+01 1.091845739732433e+01 8.70415e-14 1.00542e-11 ----------------------------------------------------------------------------------------------------- 4 Ts 1 -8.033132885834622e+00 -8.033132885835094e+00 4.72511e-13 5.99343e-12 2 3.262342488370459e+00 3.262342488376097e+00 5.63771e-12 1.36984e-11 3 1.270593843993601e+01 1.270593843993431e+01 1.70175e-12 2.33129e-11 ----------------------------------------------------------------------------------------------------- 5 Ts 1 6.142569600376598e+00 6.142569600378893e+00 2.29505e-12 4.36984e-12 2 1.840331577947163e-01 1.840331577996857e-01 4.96944e-12 1.22184e-11 3 -4.205387591635794e+00 -4.205387591640586e+00 4.79261e-12 3.39169e-11 ----------------------------------------------------------------------------------------------------- 6 Ts 1 -3.070422495199037e+00 -3.070422495199268e+00 2.30482e-13 1.29390e-11 2 8.039079615906444e-01 8.039079615934653e-01 2.82097e-12 7.12674e-12 3 2.994333652554408e+00 2.994333652553409e+00 9.98757e-13 6.55964e-12 ----------------------------------------------------------------------------------------------------- 7 Ts 1 7.844098597340357e-01 7.844098597357398e-01 1.70419e-12 2.22541e-11 2 -9.508278172991735e+00 -9.508278172992352e+00 6.16396e-13 5.95257e-12 3 -7.899061116216443e+00 -7.899061116218768e+00 2.32436e-12 3.26743e-11 ----------------------------------------------------------------------------------------------------- 8 Ts 1 1.643291837407829e+01 1.643291837407150e+01 6.79279e-12 7.84439e-12 2 1.227875318411622e+01 1.227875318411472e+01 1.50457e-12 4.36025e-11 3 -8.704603995650352e+00 -8.704603995650119e+00 2.32703e-13 4.41052e-11 ----------------------------------------------------------------------------------------------------- 9 Ts 1 9.795068669109368e-01 9.795068669362421e-01 2.53053e-11 2.70154e-11 2 -7.603909047959864e+00 -7.603909047958625e+00 1.23901e-12 2.54499e-11 3 -6.815836165445976e+00 -6.815836165444407e+00 1.56941e-12 3.77387e-11 ----------------------------------------------------------------------------------------------------- 10 Ts 1 -6.911346370767837e+00 -6.911346370767992e+00 1.55431e-13 9.47242e-12 2 8.667495993463856e+00 8.667495993464637e+00 7.81597e-13 3.59801e-11 3 -3.737489147742473e-01 -3.737489147692871e-01 4.96020e-12 5.89576e-11 ----------------------------------------------------------------------------------------------------- 11 Ts 1 -1.908031398547486e+01 -1.908031398547651e+01 1.65556e-12 2.52953e-11 2 1.378446788523289e+01 1.378446788523303e+01 1.43885e-13 1.38183e-11 3 3.256597521256379e+01 3.256597521256620e+01 2.41585e-12 2.78817e-11 ----------------------------------------------------------------------------------------------------- 12 Ts 1 -4.999654398228171e+00 -4.999654398229913e+00 1.74172e-12 1.81872e-11 2 5.830878819230681e+00 5.830878819233202e+00 2.52154e-12 2.88454e-11 3 1.377149720488979e+00 1.377149720487938e+00 1.04139e-12 2.87206e-11 ----------------------------------------------------------------------------------------------------- 13 Ts 1 2.430195299149864e+01 2.430195299149685e+01 1.78701e-12 2.77716e-11 2 -1.326260986806409e+01 -1.326260986806387e+01 2.25597e-13 7.00240e-12 3 -1.887763981771926e+01 -1.887763981772190e+01 2.63967e-12 2.78177e-11 ----------------------------------------------------------------------------------------------------- 14 Ts 1 9.928466707788999e+00 9.928466707787475e+00 1.52411e-12 1.39373e-11 2 8.965977245888837e+00 8.965977245884092e+00 4.74465e-12 1.98828e-11 3 -8.291768040664671e+00 -8.291768040664468e+00 2.02505e-13 2.18847e-11 ----------------------------------------------------------------------------------------------------- 15 Ts 1 6.624715880138955e+00 6.624715880139854e+00 8.99725e-13 2.40217e-11 2 -3.159160139972620e+01 -3.159160139972981e+01 3.61311e-12 5.22604e-12 3 -2.785424253663405e+01 -2.785424253663011e+01 3.93996e-12 5.54223e-12 ----------------------------------------------------------------------------------------------------- 16 Ts 1 -2.785179112036622e+01 -2.785179112036488e+01 1.33937e-12 1.21574e-11 2 5.608754521183665e+00 5.608754521183164e+00 5.00933e-13 2.51950e-11 3 -1.282487885962241e+01 -1.282487885962200e+01 4.08562e-13 1.17808e-11 ----------------------------------------------------------------------------------------------------- 17 Ts 1 7.316472809941169e-01 7.316472809988134e-01 4.69647e-12 3.32673e-11 2 -3.280083751012944e+00 -3.280083751000672e+00 1.22715e-11 1.85536e-11 3 -7.289981473606516e+00 -7.289981473610659e+00 4.14335e-12 2.63540e-11 ----------------------------------------------------------------------------------------------------- 18 Ts 1 -9.450765427385484e+00 -9.450765427384219e+00 1.26477e-12 2.59899e-11 2 2.091025965381892e+00 2.091025965389757e+00 7.86438e-12 3.05209e-11 3 6.686387971950627e+00 6.686387971949820e+00 8.07354e-13 4.24905e-12 ----------------------------------------------------------------------------------------------------- 19 Ts 1 -1.546612724055501e+01 -1.546612724055919e+01 4.17977e-12 3.85221e-11 2 -2.019091169054711e+00 -2.019091169055303e+00 5.91527e-13 3.09637e-11 3 1.438515756535670e+01 1.438515756536587e+01 9.16422e-12 4.68017e-11 ----------------------------------------------------------------------------------------------------- 20 Ts 1 -1.581646364694451e+00 -1.581646364693725e+00 7.25642e-13 1.32903e-11 2 -3.360208672230202e+00 -3.360208672230446e+00 2.44249e-13 4.92504e-11 3 1.058954258459399e+01 1.058954258459485e+01 8.65086e-13 4.69882e-11 ----------------------------------------------------------------------------------------------------- 21 Ts 1 1.254766581048470e+01 1.254766581047789e+01 6.80345e-12 2.73381e-12 2 -2.111582888922131e+01 -2.111582888924391e+01 2.26059e-11 2.30891e-11 3 -3.163094056345926e+01 -3.163094056347006e+01 1.08074e-11 3.65965e-11 ----------------------------------------------------------------------------------------------------- 22 Ts 1 1.051761830209532e+01 1.051761830210089e+01 5.56710e-12 1.56106e-11 2 1.645174727439168e+00 1.645174727431080e+00 8.08775e-12 6.65956e-11 3 1.105753501080324e+01 1.105753501080368e+01 4.40536e-13 2.46523e-11 ----------------------------------------------------------------------------------------------------- 23 Ts 1 1.903132691232302e+01 1.903132691232107e+01 1.95044e-12 1.38556e-11 2 -1.643790480001302e+01 -1.643790480002138e+01 8.36664e-12 2.88303e-11 3 1.959643604223362e+00 1.959643604216841e+00 6.52123e-12 4.23106e-11 ----------------------------------------------------------------------------------------------------- 24 Ts 1 -1.551445826493612e+01 -1.551445826493638e+01 2.61124e-13 1.65858e-11 2 3.630216376506736e+01 3.630216376507408e+01 6.72173e-12 4.78906e-11 3 1.773304205197387e+01 1.773304205197684e+01 2.97007e-12 1.08393e-11 ----------------------------------------------------------------------------------------------------- 25 Ts 1 -2.534137595452246e+00 -2.534137595451039e+00 1.20748e-12 1.81046e-11 2 6.887411739154325e+00 6.887411739160416e+00 6.09113e-12 1.54943e-11 3 -8.506811427505850e+00 -8.506811427504390e+00 1.46017e-12 1.13634e-11 ----------------------------------------------------------------------------------------------------- 26 Ts 1 7.675923534484193e+00 7.675923534484218e+00 2.48690e-14 3.96350e-11 2 -7.092886869585507e-01 -7.092886869528700e-01 5.68079e-12 2.62722e-11 3 9.285650593445281e+00 9.285650593442158e+00 3.12284e-12 9.91207e-12 ----------------------------------------------------------------------------------------------------- 27 Ts 1 9.829770224984795e+00 9.829770225003049e+00 1.82538e-11 2.98410e-11 2 -2.620760269331655e+00 -2.620760269326946e+00 4.70823e-12 2.01794e-11 3 -1.250383934507806e-01 -1.250383934480470e-01 2.73359e-12 7.61810e-12 ----------------------------------------------------------------------------------------------------- 28 Ts 1 -3.218912204031221e+00 -3.218912204026460e+00 4.76108e-12 4.60996e-11 2 2.801062091096020e+00 2.801062091096146e+00 1.25677e-13 2.23853e-10 * 3 -9.590197593086355e-01 -9.590197593084382e-01 1.97287e-13 2.51297e-11 ----------------------------------------------------------------------------------------------------- 29 Ts 1 -2.374135533232750e+01 -2.374135533232876e+01 1.26121e-12 2.96509e-11 2 -1.327531886477761e+00 -1.327531886480420e+00 2.65876e-12 1.47529e-11 3 -2.557126843392254e+00 -2.557126843387725e+00 4.52971e-12 8.29203e-12 ----------------------------------------------------------------------------------------------------- 30 Ts 1 2.652913764881207e+01 2.652913764880254e+01 9.52483e-12 2.18598e-11 2 2.821314584778626e+01 2.821314584779063e+01 4.37339e-12 5.15428e-11 3 3.814010379751920e+01 3.814010379752035e+01 1.15108e-12 8.45475e-11 * ----------------------------------------------------------------------------------------------------- 31 Ts 1 1.093530034162475e+01 1.093530034161422e+01 1.05356e-11 2.06235e-11 2 -6.718165512561164e+00 -6.718165512559332e+00 1.83231e-12 2.66160e-11 3 5.152437520723807e+00 5.152437520724501e+00 6.93667e-13 3.42872e-11 ----------------------------------------------------------------------------------------------------- 32 Ts 1 -8.442047192440068e+00 -8.442047192441592e+00 1.52411e-12 1.69305e-11 2 8.074836724912281e+00 8.074836724906088e+00 6.19238e-12 1.88898e-11 3 1.646555339154882e+00 1.646555339158956e+00 4.07430e-12 1.94735e-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 dicontinuities. Maximum error obtained for particle = 5, direction = 2: |F_model - F_numer| error = ----------------------- = 2.70030e-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 = 5.39102172852 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 8.004217808369170e-02 8.004217808411369e-02 4.21996e-13 1.40493e-12 2 1.335643349269633e-01 1.335643349265682e-01 3.95156e-13 3.12314e-12 3 -3.237112034855431e-01 -3.237112034854868e-01 5.63438e-14 8.13993e-12 ----------------------------------------------------------------------------------------------------- 2 U 1 -4.597179942393499e+00 -4.597179942393215e+00 2.84217e-13 7.76801e-12 2 2.775408325734467e+00 2.775408325732019e+00 2.44826e-12 4.95426e-12 3 -4.131303975507072e+00 -4.131303975506547e+00 5.24913e-13 9.41203e-12 ----------------------------------------------------------------------------------------------------- 3 U 1 -3.073965375490181e+00 -3.073965375489014e+00 1.16618e-12 2.32880e-12 2 -2.011961142236690e+00 -2.011961142237339e+00 6.48370e-13 1.33804e-12 3 5.066021565826463e+00 5.066021565826837e+00 3.73923e-13 1.55431e-12 ----------------------------------------------------------------------------------------------------- 4 U 1 -6.243313548623873e+00 -6.243313548622232e+00 1.64135e-12 5.80602e-12 2 4.470488000038048e-01 4.470488000046049e-01 8.00138e-13 1.13574e-11 3 -4.506281043482570e+00 -4.506281043481644e+00 9.25482e-13 4.20020e-12 ----------------------------------------------------------------------------------------------------- 5 U 1 4.145122577899317e-01 4.145122577908482e-01 9.16489e-13 1.83973e-11 2 -7.442655534782810e+00 -7.442655534781644e+00 1.16618e-12 1.62030e-11 3 -1.396065634511170e+01 -1.396065634510964e+01 2.06590e-12 2.20481e-11 ----------------------------------------------------------------------------------------------------- 6 U 1 1.806859419979248e+00 1.806859419980022e+00 7.73381e-13 5.19762e-12 2 -1.659897047815746e+00 -1.659897047815730e+00 1.53211e-14 7.65321e-12 3 -2.411227903204170e+00 -2.411227903204944e+00 7.73603e-13 3.45501e-12 ----------------------------------------------------------------------------------------------------- 7 U 1 7.510295278460944e+00 7.510295278460807e+00 1.37668e-13 1.54605e-11 2 -4.888373944934012e+00 -4.888373944938276e+00 4.26326e-12 4.71889e-12 3 3.700465887338810e+00 3.700465887334976e+00 3.83427e-12 1.00964e-11 ----------------------------------------------------------------------------------------------------- 8 U 1 -3.765395399266946e+00 -3.765395399267595e+00 6.48370e-13 4.39249e-12 2 1.122786797749885e+01 1.122786797749789e+01 9.55680e-13 1.67812e-11 3 1.011293652056715e+01 1.011293652056862e+01 1.46727e-12 4.19753e-12 ----------------------------------------------------------------------------------------------------- 9 U 1 8.197129209120601e-01 8.197129209123670e-01 3.06977e-13 1.00465e-11 2 -6.103937389757956e-02 -6.103937389783670e-02 2.57142e-13 4.30956e-12 3 -1.648181224464901e-02 -1.648181224372295e-02 9.26065e-13 4.88621e-12 ----------------------------------------------------------------------------------------------------- 10 U 1 -5.094964951580895e+00 -5.094964951582174e+00 1.27898e-12 1.90070e-11 2 4.941997930498049e+00 4.941997930498860e+00 8.10907e-13 9.00702e-12 3 -3.177378406687403e+00 -3.177378406690136e+00 2.73248e-12 3.63860e-11 ----------------------------------------------------------------------------------------------------- 11 U 1 2.351878197963344e+00 2.351878197963632e+00 2.87770e-13 2.47753e-11 2 -4.118455730329217e+00 -4.118455730329703e+00 4.86722e-13 1.63496e-11 3 -1.374964264025466e-01 -1.374964264025719e-01 2.52853e-14 1.33173e-11 ----------------------------------------------------------------------------------------------------- 12 U 1 -1.067171951455013e+00 -1.067171951453485e+00 1.52722e-12 3.93197e-12 2 1.533426003079111e+00 1.533426003078865e+00 2.46025e-13 3.81806e-12 3 4.813503673398450e-01 4.813503673380744e-01 1.77058e-12 1.02652e-11 ----------------------------------------------------------------------------------------------------- 13 U 1 -3.393210714753148e+00 -3.393210714754710e+00 1.56275e-12 3.75371e-11 2 -4.019222419917074e+00 -4.019222419921574e+00 4.50040e-12 1.00773e-11 3 -7.082746042038846e+00 -7.082746042042825e+00 3.97904e-12 8.42615e-12 ----------------------------------------------------------------------------------------------------- 14 U 1 -2.237116164032483e-01 -2.237116164004985e-01 2.74977e-12 2.69351e-11 2 1.618737965456041e+00 1.618737965454060e+00 1.98130e-12 4.42224e-12 3 -8.813827722857140e-01 -8.813827722845213e-01 1.19271e-12 2.58303e-11 ----------------------------------------------------------------------------------------------------- 15 U 1 7.191055121798695e+00 7.191055121798962e+00 2.66454e-13 2.31779e-11 2 -3.044188922166137e+00 -3.044188922166384e+00 2.46470e-13 1.20921e-11 3 7.124494121423776e+00 7.124494121421972e+00 1.80389e-12 1.02762e-12 ----------------------------------------------------------------------------------------------------- 16 U 1 3.256760081870532e+00 3.256760081868526e+00 2.00684e-12 5.04574e-12 2 6.544124595813213e+00 6.544124595814642e+00 1.42908e-12 5.31664e-12 3 -4.790145728184013e+00 -4.790145728181995e+00 2.01883e-12 4.39027e-12 ----------------------------------------------------------------------------------------------------- 17 U 1 -8.774747144296832e-01 -8.774747144304729e-01 7.89702e-13 1.07146e-09 * 2 -3.352234595650476e+00 -3.352234595653016e+00 2.53975e-12 1.53610e-12 3 -1.180440693032500e+00 -1.180440693030314e+00 2.18559e-12 5.17097e-12 ----------------------------------------------------------------------------------------------------- 18 U 1 9.886775605711373e+00 9.886775605712536e+00 1.16351e-12 1.46674e-11 2 -1.271796112718233e+00 -1.271796112713664e+00 4.56901e-12 5.54956e-12 3 5.251287091409877e+00 5.251287091408457e+00 1.41931e-12 5.76872e-12 ----------------------------------------------------------------------------------------------------- 19 U 1 -1.368483702730581e+00 -1.368483702728731e+00 1.85030e-12 2.07621e-11 2 -1.220457547447493e+00 -1.220457547462236e+00 1.47431e-11 2.27773e-11 3 1.306702994829630e+00 1.306702994830823e+00 1.19282e-12 8.80984e-12 ----------------------------------------------------------------------------------------------------- 20 U 1 -6.890426167716696e-01 -6.890426167695606e-01 2.10898e-12 2.90434e-12 2 2.044953511346073e+00 2.044953511342192e+00 3.88045e-12 3.04698e-11 3 1.946299732779510e+00 1.946299732779748e+00 2.38476e-13 1.24971e-11 ----------------------------------------------------------------------------------------------------- 21 U 1 -5.802957264564936e+00 -5.802957264564249e+00 6.87450e-13 1.18590e-11 2 -5.270155318388860e+00 -5.270155318386561e+00 2.29949e-12 5.97291e-11 3 -2.742926448067175e+00 -2.742926448067449e+00 2.74447e-13 1.69176e-11 ----------------------------------------------------------------------------------------------------- 22 U 1 9.507441022649072e+00 9.507441022651637e+00 2.56506e-12 9.22640e-12 2 4.326635578587998e+00 4.326635578588903e+00 9.04166e-13 2.17746e-11 3 9.665736691686041e-01 9.665736691618420e-01 6.76215e-12 5.40376e-11 ----------------------------------------------------------------------------------------------------- 23 U 1 2.872668542034797e+00 2.872668542034749e+00 4.79616e-14 1.80735e-11 2 -2.238309247189360e+00 -2.238309247196062e+00 6.70131e-12 1.96936e-11 3 1.362401468507911e+00 1.362401468507890e+00 2.04281e-14 1.34881e-10 * ----------------------------------------------------------------------------------------------------- 24 U 1 -1.976623612268245e+00 -1.976623612272694e+00 4.44844e-12 5.59064e-12 2 3.473317457089558e+00 3.473317457085505e+00 4.05231e-12 4.08891e-11 3 1.587535617366419e-01 1.587535617353543e-01 1.28758e-12 5.52719e-12 ----------------------------------------------------------------------------------------------------- 25 U 1 -1.020751725867695e+01 -1.020751725866499e+01 1.19602e-11 1.55396e-11 2 1.596510936510282e+00 1.596510936506703e+00 3.57847e-12 1.95539e-11 3 -6.224936354431343e+00 -6.224936354431911e+00 5.68434e-13 6.44267e-11 ----------------------------------------------------------------------------------------------------- 26 U 1 -5.475658395542884e+00 -5.475658395541219e+00 1.66533e-12 2.43796e-11 2 2.899741723138190e+00 2.899741723136452e+00 1.73817e-12 1.56719e-11 3 -2.071633153662362e+00 -2.071633153654806e+00 7.55573e-12 3.20082e-11 ----------------------------------------------------------------------------------------------------- 27 U 1 8.557731545057418e+00 8.557731545056773e+00 6.44818e-13 6.10889e-12 2 -5.301472367696339e+00 -5.301472367695832e+00 5.07150e-13 4.43485e-11 3 7.748744600004161e+00 7.748744600002611e+00 1.54987e-12 1.13429e-11 ----------------------------------------------------------------------------------------------------- 28 U 1 -2.542955657378378e+00 -2.542955657374497e+00 3.88045e-12 2.79021e-11 2 2.732035775737296e+00 2.732035775737210e+00 8.57092e-14 3.21521e-12 3 1.194821105436655e+00 1.194821105437182e+00 5.27356e-13 1.71461e-11 ----------------------------------------------------------------------------------------------------- 29 U 1 -3.253379740096780e+00 -3.253379740098943e+00 2.16316e-12 1.38956e-12 2 -2.277215716565283e+00 -2.277215716566253e+00 9.69447e-13 5.04219e-12 3 1.514972194950311e+00 1.514972194953219e+00 2.90745e-12 2.06672e-11 ----------------------------------------------------------------------------------------------------- 30 U 1 3.479356905918048e+00 3.479356905919774e+00 1.72529e-12 7.39853e-12 2 3.793102988914890e+00 3.793102988918224e+00 3.33378e-12 2.23008e-11 3 -9.747131533777611e-01 -9.747131533781035e-01 3.42393e-13 4.24305e-11 ----------------------------------------------------------------------------------------------------- 31 U 1 3.247287936693591e+00 3.247287936695824e+00 2.23332e-12 1.06852e-11 2 -5.291828842658441e+00 -5.291828842662624e+00 4.18332e-12 2.18163e-11 3 2.199558734129111e+00 2.199558734128851e+00 2.59348e-13 6.50813e-12 ----------------------------------------------------------------------------------------------------- 32 U 1 -1.329370552495841e+00 -1.329370552496151e+00 3.09530e-13 2.96929e-11 2 3.380789960058973e+00 3.380789960065786e+00 6.81366e-12 1.37406e-11 3 4.478077845756914e+00 4.478077845759486e+00 2.57216e-12 1.82041e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 5.61871e-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 = 4.20830059052 | (Configuration in file "config-V.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 V 1 -2.884904309374318e+01 -2.884904309374256e+01 6.25278e-13 2.03144e-11 2 -1.756835306546171e+01 -1.756835306546187e+01 1.63425e-13 1.16103e-11 3 -2.897576668533155e+01 -2.897576668533373e+01 2.18492e-12 5.37064e-11 ----------------------------------------------------------------------------------------------------- 2 V 1 -1.675737027831742e+02 -1.675737027831755e+02 1.27898e-12 3.72040e-11 2 3.195721251853795e+01 3.195721251853687e+01 1.08713e-12 9.05903e-10 * 3 -1.928156393111190e+02 -1.928156393111101e+02 8.89600e-12 3.39071e-11 ----------------------------------------------------------------------------------------------------- 3 V 1 3.170462192673982e+01 3.170462192673966e+01 1.56319e-13 2.63718e-11 2 -3.118081506059040e+01 -3.118081506058845e+01 1.95044e-12 2.59881e-11 3 3.097058900556164e+01 3.097058900556498e+01 3.33955e-12 1.48361e-11 ----------------------------------------------------------------------------------------------------- 4 V 1 -1.234799516756436e+01 -1.234799516756223e+01 2.12985e-12 2.31921e-11 2 4.030622137486824e+01 4.030622137486665e+01 1.59162e-12 1.36282e-11 3 -3.417355973664372e+00 -3.417355973666159e+00 1.78701e-12 5.05551e-12 ----------------------------------------------------------------------------------------------------- 5 V 1 -5.419629351579201e+01 -5.419629351579555e+01 3.53850e-12 4.74571e-11 2 -4.657190674936543e+01 -4.657190674937531e+01 9.87654e-12 1.64633e-11 3 -8.018469994158659e+01 -8.018469994158606e+01 5.25802e-13 1.04734e-11 ----------------------------------------------------------------------------------------------------- 6 V 1 9.811224552159421e+00 9.811224552165564e+00 6.14264e-12 4.81091e-11 2 9.453753405724161e+01 9.453753405721602e+01 2.55937e-11 2.37463e-11 3 -7.438780595761932e+01 -7.438780595758210e+01 3.72182e-11 2.79243e-11 ----------------------------------------------------------------------------------------------------- 7 V 1 6.154948283178221e+01 6.154948283178133e+01 8.81073e-13 5.62466e-11 2 -8.846225533926464e+01 -8.846225533926952e+01 4.87432e-12 8.55493e-12 3 1.135982686636679e+02 1.135982686636768e+02 8.95284e-12 8.15703e-12 ----------------------------------------------------------------------------------------------------- 8 V 1 1.693081397313477e+02 1.693081397313559e+02 8.15703e-12 1.53278e-10 2 4.006018734067246e+01 4.006018734068164e+01 9.18021e-12 2.44853e-11 3 2.283368923738725e+02 2.283368923738596e+02 1.28466e-11 1.75930e-11 ----------------------------------------------------------------------------------------------------- 9 V 1 5.738847517730425e+00 5.738847517730124e+00 3.01092e-13 8.77876e-12 2 -1.643583450679307e+00 -1.643583450679023e+00 2.83329e-13 5.13123e-12 3 6.064283460936457e+00 6.064283460935671e+00 7.85150e-13 1.01536e-10 ----------------------------------------------------------------------------------------------------- 10 V 1 -5.104411270771450e+01 -5.104411270771897e+01 4.46931e-12 5.85771e-11 2 5.558228933474102e+01 5.558228933473605e+01 4.96669e-12 3.66853e-11 3 3.943132933535207e+00 3.943132933536893e+00 1.68621e-12 1.61613e-11 ----------------------------------------------------------------------------------------------------- 11 V 1 2.390587631819315e+01 2.390587631818940e+01 3.75167e-12 9.61364e-12 2 -7.342055755269404e+00 -7.342055755273067e+00 3.66285e-12 4.97380e-12 3 -2.304400313100760e+01 -2.304400313101343e+01 5.82645e-12 3.12461e-11 ----------------------------------------------------------------------------------------------------- 12 V 1 -4.772767810728880e+01 -4.772767810728124e+01 7.55307e-12 6.12701e-11 2 2.850586800695069e+01 2.850586800694833e+01 2.36611e-12 3.62093e-11 3 -6.108932969811379e+01 -6.108932969811963e+01 5.84066e-12 8.19966e-12 ----------------------------------------------------------------------------------------------------- 13 V 1 4.149701755602739e+01 4.149701755603172e+01 4.33431e-12 5.98988e-11 2 -7.443033546042510e+01 -7.443033546043863e+01 1.35287e-11 8.86331e-11 3 2.441972201748916e+00 2.441972201745463e+00 3.45324e-12 2.28439e-11 ----------------------------------------------------------------------------------------------------- 14 V 1 1.460796903369303e+01 1.460796903369052e+01 2.51354e-12 4.09113e-11 2 4.110324499850164e+01 4.110324499851084e+01 9.19442e-12 2.76330e-11 3 -3.537515436983698e+01 -3.537515436983514e+01 1.84031e-12 3.09434e-10 * ----------------------------------------------------------------------------------------------------- 15 V 1 1.321661435141085e+00 1.321661435134944e+00 6.14042e-12 3.23397e-11 2 -2.618655013596489e+01 -2.618655013596696e+01 2.07478e-12 3.63734e-10 * 3 4.102470622417335e+01 4.102470622416781e+01 5.54223e-12 1.20082e-12 ----------------------------------------------------------------------------------------------------- 16 V 1 3.435358178670692e+01 3.435358178671027e+01 3.34666e-12 3.85114e-11 2 5.169432538510421e+00 5.169432538514153e+00 3.73213e-12 5.78826e-11 3 -3.717005509654708e+01 -3.717005509654764e+01 5.54223e-13 1.93126e-11 ----------------------------------------------------------------------------------------------------- 17 V 1 -7.703540991817097e-01 -7.703540991809468e-01 7.62945e-13 4.02323e-11 2 -1.690641528593367e+01 -1.690641528594049e+01 6.82832e-12 2.77041e-11 3 1.066384575343639e+01 1.066384575343248e+01 3.90799e-12 2.67306e-11 ----------------------------------------------------------------------------------------------------- 18 V 1 7.924917590004322e+00 7.924917590013044e+00 8.72191e-12 2.68203e-11 2 -2.794823576603057e+01 -2.794823576604135e+01 1.07789e-11 5.01679e-11 3 -5.609928471110631e+01 -5.609928471111655e+01 1.02389e-11 4.11355e-10 * ----------------------------------------------------------------------------------------------------- 19 V 1 -3.495518780867302e+01 -3.495518780868012e+01 7.09832e-12 8.40856e-11 2 -5.729472225002947e+01 -5.729472225003565e+01 6.18172e-12 6.48228e-11 3 9.386010871942739e+00 9.386010871946999e+00 4.25970e-12 1.98739e-11 ----------------------------------------------------------------------------------------------------- 20 V 1 -1.242372719551942e+01 -1.242372719551893e+01 4.84945e-13 2.67555e-11 2 1.169705009794586e+01 1.169705009796025e+01 1.43885e-11 4.10250e-11 3 1.430550982593849e+01 1.430550982593523e+01 3.26672e-12 9.58700e-11 ----------------------------------------------------------------------------------------------------- 21 V 1 -9.164234632958446e+01 -9.164234632956362e+01 2.08331e-11 1.90425e-11 2 -3.263367395740368e+01 -3.263367395741140e+01 7.72360e-12 1.69962e-11 3 -8.469938109512682e+01 -8.469938109512606e+01 7.67386e-13 5.53371e-11 ----------------------------------------------------------------------------------------------------- 22 V 1 1.007298471156886e+02 1.007298471156717e+02 1.69251e-11 4.39499e-10 * 2 -3.737902676981324e+01 -3.737902676981955e+01 6.30962e-12 1.15037e-11 3 -3.343583189477035e+01 -3.343583189477779e+01 7.43938e-12 1.93481e-11 ----------------------------------------------------------------------------------------------------- 23 V 1 6.724487187586597e+01 6.724487187585055e+01 1.54188e-11 1.40744e-10 2 -8.975259950724627e+00 -8.975259950729651e+00 5.02354e-12 4.77538e-11 3 8.399445440142551e+01 8.399445440142895e+01 3.43903e-12 3.86535e-11 ----------------------------------------------------------------------------------------------------- 24 V 1 6.183663208187942e+01 6.183663208187210e+01 7.31148e-12 1.78701e-11 2 -2.244709153066132e+01 -2.244709153065922e+01 2.10321e-12 2.81659e-11 3 6.190048869333722e+01 6.190048869334666e+01 9.44311e-12 4.31015e-11 ----------------------------------------------------------------------------------------------------- 25 V 1 -4.084197037185564e+01 -4.084197037185449e+01 1.15108e-12 7.59570e-11 2 -2.084448916743846e+01 -2.084448916744955e+01 1.10845e-11 3.79892e-11 3 3.962759662005805e+01 3.962759662005978e+01 1.73372e-12 5.61329e-11 ----------------------------------------------------------------------------------------------------- 26 V 1 6.156924325932261e+00 6.156924325931744e+00 5.16920e-13 2.30767e-11 2 -2.828724446791238e+00 -2.828724446791310e+00 7.14984e-14 4.32991e-11 3 8.602568835083625e+01 8.602568835082918e+01 7.06279e-12 2.65175e-11 ----------------------------------------------------------------------------------------------------- 27 V 1 -3.415319016567933e+01 -3.415319016567331e+01 6.01830e-12 4.92975e-11 2 5.356869671776592e+01 5.356869671775789e+01 8.02203e-12 9.97673e-11 3 2.823932142825412e+01 2.823932142825070e+01 3.41771e-12 4.44942e-11 ----------------------------------------------------------------------------------------------------- 28 V 1 4.577834389425300e+00 4.577834389443367e+00 1.80664e-11 1.88400e-11 2 -3.425278490464390e+00 -3.425278490473089e+00 8.69838e-12 2.93645e-11 3 -3.860005379829318e+00 -3.860005379830205e+00 8.87290e-13 5.19185e-12 ----------------------------------------------------------------------------------------------------- 29 V 1 -9.039415164946209e+01 -9.039415164944941e+01 1.26761e-11 3.06116e-10 * 2 5.388786366604277e+01 5.388786366602984e+01 1.29248e-11 1.16898e-10 3 -1.231279206910718e+02 -1.231279206910790e+02 7.16227e-12 2.27672e-10 * ----------------------------------------------------------------------------------------------------- 30 V 1 4.715408733162398e+01 4.715408733162469e+01 7.10543e-13 8.60894e-11 2 2.810530108535627e+01 2.810530108535050e+01 5.77671e-12 3.25286e-11 3 -5.471741233467799e+01 -5.471741233467918e+01 1.19371e-12 2.59561e-11 ----------------------------------------------------------------------------------------------------- 31 V 1 7.612896207915583e+01 7.612896207915716e+01 1.33582e-12 4.26610e-11 2 -6.504076671224769e+01 -6.504076671223486e+01 1.28324e-11 1.06397e-10 3 5.681514410492951e+01 5.681514410491238e+01 1.71241e-11 3.62590e-11 ----------------------------------------------------------------------------------------------------- 32 V 1 -9.863274648386410e+01 -9.863274648385263e+01 1.14682e-11 6.93774e-11 2 1.046286376074243e+02 1.046286376074155e+02 8.85336e-12 3.21592e-11 3 7.506174135775471e+01 7.506174135775399e+01 7.24754e-13 1.05430e-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 dicontinuities. Maximum error obtained for particle = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 4.64599e-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 = 4.45584487915 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.221993129392696e+01 -1.221993129389339e+01 3.35643e-11 6.90807e-11 2 -1.250426821604471e+02 -1.250426821604579e+02 1.07434e-11 2.08544e-10 3 -1.443441349460650e+02 -1.443441349460730e+02 7.95808e-12 4.78281e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 3.481099754847802e+01 3.481099754848363e+01 5.60618e-12 7.48415e-11 2 1.001918666179466e+01 1.001918666181474e+01 2.00728e-11 1.61231e-10 3 2.447462123364270e+00 2.447462123372427e+00 8.15703e-12 6.79106e-11 ----------------------------------------------------------------------------------------------------- 3 W 1 -1.940979993168432e+01 -1.940979993168483e+01 5.08038e-13 2.48960e-10 2 5.092433153022416e+00 5.092433153020580e+00 1.83586e-12 6.33529e-11 3 3.584624000515445e+01 3.584624000515996e+01 5.51381e-12 1.86894e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 4.576069038852728e+00 4.576069038825987e+00 2.67404e-11 7.35438e-11 2 1.315826198563760e+02 1.315826198563610e+02 1.49498e-11 7.14522e-11 3 1.538894671735326e+02 1.538894671735137e+02 1.89573e-11 2.29790e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.707673275124297e-01 -2.707673275117550e-01 6.74627e-13 9.90005e-11 2 -9.707350412068653e+00 -9.707350412057364e+00 1.12887e-11 6.43237e-11 3 -1.885821120121606e+01 -1.885821120126570e+01 4.96385e-11 2.57568e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 3.305803194485571e+01 3.305803194481741e+01 3.82983e-11 4.11475e-11 2 4.003917265679119e+01 4.003917265679447e+01 3.28271e-12 8.24230e-12 3 -6.385692455859276e+01 -6.385692455855835e+01 3.44116e-11 1.05757e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 -1.060725515490616e+01 -1.060725515489569e+01 1.04627e-11 3.94760e-11 2 -3.669194066036379e+01 -3.669194066038528e+01 2.14939e-11 2.50772e-10 3 3.986610617321998e+01 3.986610617322626e+01 6.28120e-12 7.53388e-11 ----------------------------------------------------------------------------------------------------- 8 W 1 -7.071993409063892e+01 -7.071993409064208e+01 3.16902e-12 1.41256e-10 2 -8.336929402593064e+01 -8.336929402591971e+01 1.09281e-11 1.99776e-10 3 4.644493358933356e+01 4.644493358923851e+01 9.50493e-11 5.13936e-11 ----------------------------------------------------------------------------------------------------- 9 W 1 -2.512375155513929e+01 -2.512375155513681e+01 2.47979e-12 1.12220e-10 2 -3.522921182065347e+01 -3.522921182065301e+01 4.61853e-13 1.78879e-10 3 -2.626308705039943e+00 -2.626308705007018e+00 3.29243e-11 9.93876e-11 ----------------------------------------------------------------------------------------------------- 10 W 1 2.876016318686704e+01 2.876016318689698e+01 2.99423e-11 1.90290e-10 2 1.938397388737586e+01 1.938397388735109e+01 2.47695e-11 6.17959e-11 3 6.545097134515221e+00 6.545097134495611e+00 1.96101e-11 7.19247e-11 ----------------------------------------------------------------------------------------------------- 11 W 1 3.773219568573779e+01 3.773219568576936e+01 3.15694e-11 5.81295e-11 2 -5.764953453809706e+01 -5.764953453809073e+01 6.33094e-12 1.26967e-10 3 -9.247957291383563e+01 -9.247957291381100e+01 2.46274e-11 1.65122e-09 * ----------------------------------------------------------------------------------------------------- 12 W 1 -1.677855811192734e+01 -1.677855811195181e+01 2.44711e-11 1.11338e-10 2 1.419838838823907e+01 1.419838838821912e+01 1.99485e-11 1.18483e-11 3 3.630312484506668e+00 3.630312484525036e+00 1.83680e-11 9.29545e-11 ----------------------------------------------------------------------------------------------------- 13 W 1 -1.073855909998270e+02 -1.073855909997836e+02 4.34142e-11 1.00798e-10 2 -5.823393954835920e+01 -5.823393954836345e+01 4.24905e-12 1.05487e-10 3 -1.919694964254763e+02 -1.919694964254590e+02 1.72236e-11 2.51504e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 4.717737325922141e+01 4.717737325924031e+01 1.88933e-11 7.83160e-11 2 2.452139389218901e+01 2.452139389219682e+01 7.80886e-12 4.77307e-11 3 -3.858435918160090e+01 -3.858435918158176e+01 1.91349e-11 1.90411e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 1.564362048519840e+02 1.564362048519763e+02 7.70228e-12 2.00089e-11 2 4.082785015947734e+01 4.082785015947410e+01 3.24007e-12 1.72570e-10 3 8.461177472918119e+01 8.461177472917174e+01 9.45022e-12 2.76842e-10 ----------------------------------------------------------------------------------------------------- 16 W 1 -3.865163428863917e+01 -3.865163428865806e+01 1.88862e-11 2.76472e-11 2 1.091435693077836e+02 1.091435693077625e+02 2.10747e-11 2.48278e-10 3 1.140352467341086e+02 1.140352467341120e+02 3.39639e-12 2.54516e-08 * ----------------------------------------------------------------------------------------------------- 17 W 1 -7.997074603451216e+01 -7.997074603451702e+01 4.86011e-12 3.89377e-11 2 -1.729130691899081e+01 -1.729130691900482e+01 1.40048e-11 1.30857e-10 3 -1.056711861346853e+02 -1.056711861346715e+02 1.37703e-11 2.19870e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 2.585403911357046e+01 2.585403911352734e+01 4.31228e-11 2.00667e-09 * 2 -1.009248320661100e+02 -1.009248320661324e+02 2.23537e-11 1.19712e-10 3 -7.805747410689857e+01 -7.805747410691995e+01 2.13873e-11 6.00835e-11 ----------------------------------------------------------------------------------------------------- 19 W 1 1.136784991388452e+02 1.136784991388443e+02 9.23706e-13 1.61734e-10 2 -5.917434578857181e+01 -5.917434578855233e+01 1.94831e-11 2.33626e-11 3 1.075874667638634e+02 1.075874667638324e+02 3.10507e-11 1.90170e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 -5.889917794455867e+01 -5.889917794456719e+01 8.51230e-12 1.52241e-10 2 7.520275955728448e+01 7.520275955732647e+01 4.19931e-11 3.63002e-10 3 2.712146316219081e+01 2.712146316219555e+01 4.74287e-12 4.01954e-11 ----------------------------------------------------------------------------------------------------- 21 W 1 2.668091449074715e+01 2.668091449073440e+01 1.27436e-11 3.39128e-10 2 4.626386610224460e+00 4.626386610208714e+00 1.57456e-11 2.20530e-10 3 -4.797150198045983e+01 -4.797150198045946e+01 3.76588e-13 4.41958e-11 ----------------------------------------------------------------------------------------------------- 22 W 1 6.069894211621803e+01 6.069894211621753e+01 4.97380e-13 1.10923e-10 2 -6.869145931455580e+01 -6.869145931453512e+01 2.06768e-11 4.47514e-10 3 1.895301094152154e+01 1.895301094153683e+01 1.52944e-11 1.49711e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 4.628324238606948e+00 4.628324238632708e+00 2.57607e-11 1.82331e-10 2 9.057147723641647e+00 9.057147723649079e+00 7.43228e-12 6.11831e-11 3 4.521763394922375e+00 4.521763394971727e+00 4.93525e-11 3.98455e-11 ----------------------------------------------------------------------------------------------------- 24 W 1 1.602209056866986e+02 1.602209056866795e+02 1.90425e-11 5.58487e-11 2 -1.922461065295001e+02 -1.922461065295106e+02 1.04592e-11 2.54659e-11 3 8.389197327837945e+01 8.389197327835588e+01 2.35758e-11 2.01396e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -1.213956648283003e+02 -1.213956648283283e+02 2.79812e-11 1.72591e-10 2 2.036661022764093e+01 2.036661022759811e+01 4.28244e-11 3.79643e-11 3 3.729770230688859e+01 3.729770230688951e+01 9.23706e-13 3.39320e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 1.477810652516538e+02 1.477810652516287e+02 2.51816e-11 1.20309e-10 2 6.239567958078684e+01 6.239567958079906e+01 1.22213e-11 6.46523e-11 3 -1.096190210001570e+02 -1.096190210001505e+02 6.48015e-12 7.05029e-10 * ----------------------------------------------------------------------------------------------------- 27 W 1 -1.115602271576490e+02 -1.115602271575448e+02 1.04251e-10 1.44269e-10 2 1.539929361168368e+02 1.539929361168097e+02 2.71143e-11 3.45011e-10 3 3.570373674615452e+01 3.570373674612236e+01 3.21592e-11 1.06731e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 -1.416602085102471e+02 -1.416602085102593e+02 1.22213e-11 1.81245e-10 2 1.652380118105569e+01 1.652380118104752e+01 8.16769e-12 1.34300e-10 3 1.596526431807363e+02 1.596526431807784e+02 4.21494e-11 5.16081e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 -7.682696377661446e+01 -7.682696377661578e+01 1.32161e-12 7.41522e-11 2 1.042247749579401e+02 1.042247749579723e+02 3.22302e-11 1.98241e-11 3 -6.618708061053663e+01 -6.618708061053614e+01 4.83169e-13 2.07237e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 1.955492845595297e+02 1.955492845595386e+02 8.92442e-12 2.39027e-10 2 5.230027719666757e+01 5.230027719669541e+01 2.78462e-11 1.88294e-11 3 -2.404367831265561e+02 -2.404367831264684e+02 8.76526e-11 4.07624e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 2.625559986394310e+01 2.625559986390628e+01 3.68274e-11 9.32019e-11 2 -7.508387767911667e+01 -7.508387767914471e+01 2.80380e-11 1.46711e-09 * 3 6.723304865786839e+01 6.723304865788512e+01 1.67262e-11 5.60902e-11 ----------------------------------------------------------------------------------------------------- 32 W 1 -2.124183989697265e+02 -2.124183989697395e+02 1.29887e-11 2.64265e-10 2 2.583692034763769e+01 2.583692034763056e+01 7.13740e-12 8.43450e-11 3 1.713826063116779e+02 1.713826063116871e+02 9.23706e-12 6.90363e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 1.25364e-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 = 3.85073852539 | (Configuration in file "config-Xe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Xe 1 -4.109784964248459e-01 -4.109784964247660e-01 7.98805e-14 4.92217e-13 2 -2.617024174147860e-01 -2.617024174148402e-01 5.41789e-14 1.73916e-13 3 -5.064107754092053e-01 -5.064107754092223e-01 1.69864e-14 1.96065e-13 ----------------------------------------------------------------------------------------------------- 2 Xe 1 -1.433017046919757e-01 -1.433017046920444e-01 6.86950e-14 1.48381e-13 2 2.120692710209340e-01 2.120692710208458e-01 8.81795e-14 1.59484e-13 3 -3.046419831947208e-01 -3.046419831947306e-01 9.82547e-15 2.77889e-13 ----------------------------------------------------------------------------------------------------- 3 Xe 1 8.358922065919291e-01 8.358922065919028e-01 2.63123e-14 2.54574e-13 2 -4.364569672921460e-01 -4.364569672921140e-01 3.19744e-14 5.29465e-13 3 -2.309290615468602e-01 -2.309290615469032e-01 4.30211e-14 5.37459e-13 ----------------------------------------------------------------------------------------------------- 4 Xe 1 -2.064246687229645e-01 -2.064246687229952e-01 3.06977e-14 3.48194e-13 2 1.005863465713817e+00 1.005863465713803e+00 1.46549e-14 1.08802e-13 3 -4.217851067471197e-01 -4.217851067470840e-01 3.56937e-14 3.15858e-13 ----------------------------------------------------------------------------------------------------- 5 Xe 1 -1.519929329413295e-01 -1.519929329413702e-01 4.06619e-14 1.29313e-13 2 -1.551102995649302e-01 -1.551102995649068e-01 2.33980e-14 2.34396e-13 3 -2.553744899754612e-01 -2.553744899754757e-01 1.45439e-14 4.58189e-13 ----------------------------------------------------------------------------------------------------- 6 Xe 1 -1.109877406256177e-02 -1.109877406255469e-02 7.07247e-15 8.97095e-14 2 2.357413237979464e-02 2.357413237974025e-02 5.43871e-14 1.96256e-13 3 -1.750993547660560e-03 -1.750993547677496e-03 1.69361e-14 1.75390e-13 ----------------------------------------------------------------------------------------------------- 7 Xe 1 2.253245916310871e-01 2.253245916310863e-01 7.77156e-16 2.81386e-13 2 3.625508594539210e-03 3.625508594452482e-03 8.67284e-14 4.43283e-13 3 1.593372278273347e-01 1.593372278273957e-01 6.09790e-14 4.75425e-13 ----------------------------------------------------------------------------------------------------- 8 Xe 1 1.797330299244208e-01 1.797330299244070e-01 1.37113e-14 3.19050e-13 2 2.276767943253040e-01 2.276767943254377e-01 1.33671e-13 3.26489e-13 3 3.599131672384502e-01 3.599131672384796e-01 2.93654e-14 4.32210e-13 ----------------------------------------------------------------------------------------------------- 9 Xe 1 -1.567011759334449e-01 -1.567011759333038e-01 1.41082e-13 1.53016e-13 2 -2.049670726210545e-01 -2.049670726210396e-01 1.49047e-14 1.29202e-13 3 -3.804007843355572e-01 -3.804007843355636e-01 6.43929e-15 4.40759e-13 ----------------------------------------------------------------------------------------------------- 10 Xe 1 -3.734117179510657e-01 -3.734117179511252e-01 5.95080e-14 4.82614e-13 2 4.443412036799063e-01 4.443412036798043e-01 1.01918e-13 1.08291e-12 3 9.977995625501924e-03 9.977995625468278e-03 3.36467e-14 4.34611e-13 ----------------------------------------------------------------------------------------------------- 11 Xe 1 4.959476905300452e-01 4.959476905301091e-01 6.38933e-14 1.96121e-13 2 -3.136659942603198e-01 -3.136659942602537e-01 6.61138e-14 4.98823e-13 3 2.717649875341850e-01 2.717649875341379e-01 4.70735e-14 2.43305e-13 ----------------------------------------------------------------------------------------------------- 12 Xe 1 -2.575606014950587e-01 -2.575606014951353e-01 7.66054e-14 6.00353e-13 2 3.953173541457547e-01 3.953173541458104e-01 5.57332e-14 4.92495e-13 3 2.412970926712375e-01 2.412970926713838e-01 1.46300e-13 3.19578e-13 ----------------------------------------------------------------------------------------------------- 13 Xe 1 2.854541995423643e-01 2.854541995422776e-01 8.67084e-14 1.29730e-13 2 -5.804938457139529e-01 -5.804938457139511e-01 1.77636e-15 6.35536e-12 * 3 1.026288305163832e-02 1.026288305165896e-02 2.06415e-14 3.87081e-13 ----------------------------------------------------------------------------------------------------- 14 Xe 1 4.287639624448338e-02 4.287639624445520e-02 2.81788e-14 4.45866e-13 2 5.290368298543076e-01 5.290368298542054e-01 1.02141e-13 2.97540e-13 3 -4.219693538953044e-01 -4.219693538952375e-01 6.68909e-14 6.56308e-13 ----------------------------------------------------------------------------------------------------- 15 Xe 1 3.595025396464353e-02 3.595025396460361e-02 3.99195e-14 5.82694e-13 2 -5.344988179412167e-01 -5.344988179413940e-01 1.77303e-13 4.15112e-13 3 3.498944315028425e-01 3.498944315028341e-01 8.38218e-15 9.56402e-13 ----------------------------------------------------------------------------------------------------- 16 Xe 1 6.112519178870049e-01 6.112519178869451e-01 5.98410e-14 4.78062e-13 2 -5.960824662580597e-02 -5.960824662551541e-02 2.90559e-13 4.32862e-13 3 -9.807308236426494e-01 -9.807308236425855e-01 6.39488e-14 1.88849e-12 * ----------------------------------------------------------------------------------------------------- 17 Xe 1 -6.395446863289191e-01 -6.395446863286162e-01 3.02980e-13 5.43454e-13 2 -7.789250136098592e-01 -7.789250136097511e-01 1.08136e-13 9.80105e-13 3 1.084728642006084e+00 1.084728642005984e+00 1.00364e-13 6.95888e-13 ----------------------------------------------------------------------------------------------------- 18 Xe 1 2.454646620710232e-01 2.454646620710272e-01 3.99680e-15 7.30221e-13 2 4.460434798581162e-01 4.460434798582134e-01 9.72000e-14 6.38933e-13 3 1.711364346371327e-01 1.711364346371083e-01 2.43972e-14 6.47732e-13 ----------------------------------------------------------------------------------------------------- 19 Xe 1 -2.601564228823899e-01 -2.601564228824000e-01 1.00475e-14 5.71376e-13 2 -2.742132846418381e-01 -2.742132846418199e-01 1.82077e-14 1.18916e-12 3 1.117271650663070e-03 1.117271650809246e-03 1.46176e-13 2.24889e-13 ----------------------------------------------------------------------------------------------------- 20 Xe 1 9.737004913982467e-02 9.737004913978417e-02 4.04954e-14 7.68274e-13 2 -5.707120003719671e-01 -5.707120003719928e-01 2.56462e-14 3.86469e-13 3 5.066885856974817e-01 5.066885856973902e-01 9.14824e-14 1.92735e-13 ----------------------------------------------------------------------------------------------------- 21 Xe 1 -1.165931253133215e-01 -1.165931253133686e-01 4.71151e-14 4.45019e-13 2 1.684710421925661e-03 1.684710421903930e-03 2.17313e-14 1.86724e-12 * 3 -1.902538989185935e-01 -1.902538989186018e-01 8.24341e-15 7.12597e-13 ----------------------------------------------------------------------------------------------------- 22 Xe 1 1.221248887974486e-02 1.221248887985660e-02 1.11735e-13 1.68897e-12 * 2 -9.842831057421504e-02 -9.842831057407585e-02 1.39194e-13 6.54338e-14 3 1.945018162145634e-03 1.945018162162706e-03 1.70714e-14 8.98811e-13 ----------------------------------------------------------------------------------------------------- 23 Xe 1 1.226431729479374e-01 1.226431729479200e-01 1.73889e-14 1.72390e-13 2 4.221853464149319e-02 4.221853464137009e-02 1.23096e-13 3.50310e-13 3 1.195599326212908e-01 1.195599326212640e-01 2.67564e-14 6.86118e-14 ----------------------------------------------------------------------------------------------------- 24 Xe 1 3.147491008343690e-01 3.147491008342395e-01 1.29563e-13 1.34615e-13 2 2.288057652340494e-01 2.288057652339544e-01 9.50073e-14 4.52555e-13 3 2.101486563315217e-02 2.101486563305652e-02 9.56422e-14 2.51625e-13 ----------------------------------------------------------------------------------------------------- 25 Xe 1 -1.063210446859437e-01 -1.063210446859155e-01 2.81997e-14 5.69447e-13 2 1.161763903002539e-01 1.161763903002212e-01 3.26683e-14 3.72077e-13 3 -8.600792671513309e-01 -8.600792671512769e-01 5.39568e-14 3.96128e-13 ----------------------------------------------------------------------------------------------------- 26 Xe 1 -7.410097621388044e-01 -7.410097621387831e-01 2.13163e-14 1.18028e-12 2 3.711365706440833e-02 3.711365706432590e-02 8.24271e-14 4.03691e-13 3 7.149873223163294e-01 7.149873223164600e-01 1.30562e-13 5.25802e-13 ----------------------------------------------------------------------------------------------------- 27 Xe 1 3.105639990343494e-02 3.105639990330396e-02 1.30975e-13 2.14110e-13 2 -1.041940526336831e-01 -1.041940526336206e-01 6.25056e-14 1.50879e-13 3 1.194017666512945e-02 1.194017666512676e-02 2.68882e-15 6.59642e-13 ----------------------------------------------------------------------------------------------------- 28 Xe 1 -1.611422651665408e-01 -1.611422651666317e-01 9.08995e-14 3.29153e-13 2 5.039935830423428e-01 5.039935830423169e-01 2.58682e-14 1.04239e-12 3 3.128089076702347e-01 3.128089076701719e-01 6.27276e-14 2.33497e-12 * ----------------------------------------------------------------------------------------------------- 29 Xe 1 -1.411092160629696e-01 -1.411092160629631e-01 6.49480e-15 2.20296e-13 2 -4.920992968305817e-02 -4.920992968296956e-02 8.86097e-14 2.76223e-13 3 -8.645246048001251e-02 -8.645246048002703e-02 1.45162e-14 2.83468e-13 ----------------------------------------------------------------------------------------------------- 30 Xe 1 2.370451218914711e-01 2.370451218915979e-01 1.26787e-13 4.25737e-12 * 2 2.436710964909329e-01 2.436710964909797e-01 4.68514e-14 3.92353e-13 3 1.003491911218249e-01 1.003491911216861e-01 1.38792e-13 5.28522e-13 ----------------------------------------------------------------------------------------------------- 31 Xe 1 6.652843990947741e-01 6.652843990947628e-01 1.13243e-14 7.02105e-13 2 -6.635863508064417e-01 -6.635863508062967e-01 1.44995e-13 3.23186e-13 3 7.854552410357225e-02 7.854552410355017e-02 2.20796e-14 3.69524e-13 ----------------------------------------------------------------------------------------------------- 32 Xe 1 -5.609090862764219e-01 -5.609090862764212e-01 6.66134e-16 5.76206e-13 2 6.245608269873949e-01 6.245608269872770e-01 1.17906e-13 1.25588e-12 3 1.135093411082442e-01 1.135093411081996e-01 4.46171e-14 4.74371e-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 dicontinuities. Maximum error obtained for particle = 19, direction = 3: |F_model - F_numer| error = ----------------------- = 1.30833e-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 = Y | a0 = 5.22600269318 | (Configuration in file "config-Y.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Y 1 -3.771412480959791e+00 -3.771412480960711e+00 9.19265e-13 2.24012e-11 2 -5.082009488909468e+00 -5.082009488915392e+00 5.92415e-12 4.61728e-11 3 -1.852830054948708e+00 -1.852830054948532e+00 1.76081e-13 1.49960e-11 ----------------------------------------------------------------------------------------------------- 2 Y 1 1.901428781969645e+01 1.901428781969542e+01 1.03029e-12 3.94138e-11 2 -1.403527479850898e+01 -1.403527479851183e+01 2.85638e-12 3.96536e-11 3 -1.153417043427343e+01 -1.153417043427755e+01 4.11937e-12 1.33440e-11 ----------------------------------------------------------------------------------------------------- 3 Y 1 3.166993445445189e+01 3.166993445445058e+01 1.31450e-12 1.05960e-10 2 -3.421771164207743e+01 -3.421771164208029e+01 2.85638e-12 2.05347e-12 3 -7.415233965254556e+00 -7.415233965257463e+00 2.90701e-12 2.50102e-11 ----------------------------------------------------------------------------------------------------- 4 Y 1 -5.330379688605255e+01 -5.330379688604578e+01 6.77147e-12 9.74154e-12 2 1.795813471709762e+01 1.795813471709535e+01 2.27374e-12 7.31504e-12 3 -1.126248166660904e+01 -1.126248166660772e+01 1.31628e-12 4.08629e-09 * ----------------------------------------------------------------------------------------------------- 5 Y 1 -4.376341602551598e+01 -4.376341602550868e+01 7.30438e-12 9.92628e-12 2 -4.954712587588254e+01 -4.954712587588014e+01 2.40163e-12 5.32268e-11 3 -2.448058176658513e+01 -2.448058176658978e+01 4.65761e-12 3.26352e-11 ----------------------------------------------------------------------------------------------------- 6 Y 1 4.251150424900502e+01 4.251150424899606e+01 8.95994e-12 1.21290e-11 2 3.934538570229630e+01 3.934538570229672e+01 4.19220e-13 4.81961e-11 3 -1.679021610299256e+01 -1.679021610298727e+01 5.29710e-12 1.06510e-11 ----------------------------------------------------------------------------------------------------- 7 Y 1 2.344158736907430e+01 2.344158736908999e+01 1.56923e-11 3.60139e-11 2 -4.019295551505746e+01 -4.019295551506663e+01 9.17311e-12 6.89084e-11 3 -6.214800122863753e+00 -6.214800122870461e+00 6.70752e-12 2.56755e-11 ----------------------------------------------------------------------------------------------------- 8 Y 1 -3.452932766932641e+01 -3.452932766931052e+01 1.58948e-11 2.17426e-11 2 4.098952636970596e+01 4.098952636972489e+01 1.89218e-11 1.05373e-11 3 2.628335139507739e+01 2.628335139507410e+01 3.28626e-12 4.60361e-11 ----------------------------------------------------------------------------------------------------- 9 Y 1 -2.775424901804831e+01 -2.775424901803380e+01 1.45093e-11 7.58966e-11 2 7.992087447256017e+00 7.992087447262562e+00 6.54499e-12 1.17995e-11 3 -2.130521072855107e+01 -2.130521072854638e+01 4.69313e-12 1.80371e-11 ----------------------------------------------------------------------------------------------------- 10 Y 1 -1.579626699991421e+01 -1.579626699991936e+01 5.14966e-12 6.44125e-11 2 1.978357424945466e+01 1.978357424945735e+01 2.69296e-12 4.34923e-11 3 -7.419573681486098e+00 -7.419573681479686e+00 6.41176e-12 4.76597e-12 ----------------------------------------------------------------------------------------------------- 11 Y 1 2.610635125402140e+01 2.610635125403137e+01 9.96536e-12 1.84102e-11 2 1.032961024394010e+01 1.032961024394341e+01 3.30580e-12 3.43281e-11 3 2.692911288573324e+01 2.692911288572921e+01 4.02167e-12 7.50582e-11 ----------------------------------------------------------------------------------------------------- 12 Y 1 -8.613672851836496e+00 -8.613672851837482e+00 9.85878e-13 8.85567e-11 2 1.132441397759415e+01 1.132441397759552e+01 1.37312e-12 2.03144e-11 3 9.037863668441574e+00 9.037863668426454e+00 1.51203e-11 4.10836e-11 ----------------------------------------------------------------------------------------------------- 13 Y 1 1.506902812670696e+01 1.506902812670956e+01 2.59170e-12 1.80016e-11 2 -2.986801708778993e+01 -2.986801708778994e+01 1.06581e-14 8.07141e-11 3 -4.679958270658619e+00 -4.679958270656139e+00 2.47979e-12 8.96989e-11 ----------------------------------------------------------------------------------------------------- 14 Y 1 1.275346332440501e+01 1.275346332441733e+01 1.23208e-11 5.73657e-11 2 1.474860883647724e+01 1.474860883648772e+01 1.04734e-11 1.63993e-11 3 -1.351659682476997e+01 -1.351659682476682e+01 3.15659e-12 1.41023e-10 ----------------------------------------------------------------------------------------------------- 15 Y 1 -6.115539003675370e-01 -6.115539003525723e-01 1.49647e-11 1.24805e-11 2 -1.990912098665499e+01 -1.990912098664300e+01 1.19869e-11 2.03464e-11 3 1.702528053712749e+00 1.702528053705286e+00 7.46270e-12 2.10087e-10 * ----------------------------------------------------------------------------------------------------- 16 Y 1 -1.485291026509465e+01 -1.485291026508582e+01 8.83382e-12 5.47828e-12 2 2.000328353705735e+00 2.000328353703540e+00 2.19513e-12 3.83866e-11 3 -4.540228649760668e+00 -4.540228649744041e+00 1.66276e-11 4.53824e-11 ----------------------------------------------------------------------------------------------------- 17 Y 1 -1.206965001261550e+01 -1.206965001261141e+01 4.09273e-12 1.19186e-10 2 -5.941819243703563e+00 -5.941819243707418e+00 3.85558e-12 4.30616e-11 3 -1.205749076464662e+01 -1.205749076464122e+01 5.40190e-12 4.55493e-11 ----------------------------------------------------------------------------------------------------- 18 Y 1 4.349230261216376e+01 4.349230261216402e+01 2.55795e-13 8.61249e-11 2 -2.415885889951061e+01 -2.415885889950655e+01 4.05365e-12 2.88374e-11 3 3.106519897168402e+01 3.106519897168488e+01 8.59757e-13 5.83213e-11 ----------------------------------------------------------------------------------------------------- 19 Y 1 1.457739919938903e+01 1.457739919939778e+01 8.75389e-12 1.07745e-09 * 2 -1.584161795851175e+00 -1.584161795845086e+00 6.08891e-12 3.95901e-11 3 9.675933663619256e+00 9.675933663629721e+00 1.04645e-11 2.69740e-11 ----------------------------------------------------------------------------------------------------- 20 Y 1 -3.141298467190497e+00 -3.141298467182192e+00 8.30536e-12 4.10609e-11 2 5.412470752769815e+00 5.412470752727836e+00 4.19789e-11 5.92060e-11 3 1.117708928612769e+01 1.117708928612542e+01 2.27018e-12 7.42872e-12 ----------------------------------------------------------------------------------------------------- 21 Y 1 -2.125445583376090e+01 -2.125445583375715e+01 3.75167e-12 4.74465e-11 2 -1.290190532141958e+01 -1.290190532143209e+01 1.25073e-11 9.85256e-11 3 -1.124423895336100e+01 -1.124423895336468e+01 3.67528e-12 5.57332e-11 ----------------------------------------------------------------------------------------------------- 22 Y 1 1.965980378499156e+01 1.965980378499046e+01 1.09424e-12 4.27463e-11 2 3.357043840088352e+01 3.357043840088197e+01 1.55609e-12 7.37117e-11 3 2.270837535964952e+01 2.270837535964595e+01 3.57758e-12 7.13065e-11 ----------------------------------------------------------------------------------------------------- 23 Y 1 6.427731336754876e+00 6.427731336748474e+00 6.40199e-12 4.01297e-11 2 -4.478175471118188e-01 -4.478175471113748e-01 4.44034e-13 1.54880e-10 3 5.050133558165671e+00 5.050133558157539e+00 8.13216e-12 1.77938e-11 ----------------------------------------------------------------------------------------------------- 24 Y 1 -1.804681384823536e+01 -1.804681384823140e+01 3.95417e-12 7.40812e-11 2 -7.240575423885525e+00 -7.240575423887520e+00 1.99574e-12 1.39462e-10 3 5.033334168369519e+00 5.033334168370980e+00 1.46105e-12 1.93072e-11 ----------------------------------------------------------------------------------------------------- 25 Y 1 -3.218554655121352e+01 -3.218554655121825e+01 4.73221e-12 4.28457e-11 2 2.527620664174146e+01 2.527620664174126e+01 2.02505e-13 2.52776e-11 3 -1.809665045244870e+01 -1.809665045242313e+01 2.55653e-11 6.17106e-11 ----------------------------------------------------------------------------------------------------- 26 Y 1 -4.604112242004275e+01 -4.604112242003312e+01 9.62785e-12 3.40421e-11 2 3.646173372370458e+01 3.646173372370851e+01 3.93641e-12 1.40119e-11 3 -2.112640394695946e+01 -2.112640394696164e+01 2.18137e-12 6.50035e-09 * ----------------------------------------------------------------------------------------------------- 27 Y 1 1.352626191234024e+01 1.352626191233755e+01 2.68763e-12 2.83737e-11 2 -2.582006267306976e+01 -2.582006267308294e+01 1.31770e-11 3.11076e-11 3 2.537868093020720e+01 2.537868093020544e+01 1.76215e-12 6.04494e-11 ----------------------------------------------------------------------------------------------------- 28 Y 1 -1.484600604734377e+01 -1.484600604732235e+01 2.14193e-11 9.24114e-11 2 1.755111305831320e+01 1.755111305831134e+01 1.85807e-12 3.85754e-11 3 2.138664377853249e+00 2.138664377856679e+00 3.42970e-12 2.46274e-11 ----------------------------------------------------------------------------------------------------- 29 Y 1 3.511201545267284e+01 3.511201545265440e+01 1.84386e-11 3.25358e-11 2 -6.819663423106606e+01 -6.819663423106607e+01 1.42109e-14 5.82929e-11 3 -4.602463803063704e+01 -4.602463803063737e+01 3.33955e-13 4.17728e-11 ----------------------------------------------------------------------------------------------------- 30 Y 1 2.250308628034107e+01 2.250308628034834e+01 7.27240e-12 2.57501e-11 2 1.201594442791716e+01 1.201594442791303e+01 4.13536e-12 3.12124e-11 3 7.740263288972596e+00 7.740263288966151e+00 6.44462e-12 2.46736e-12 ----------------------------------------------------------------------------------------------------- 31 Y 1 1.100250774151439e+01 1.100250774151429e+01 9.59233e-14 3.48699e-12 2 8.661511930873132e+00 8.661511930863671e+00 9.46088e-12 5.33671e-11 3 6.524040250073943e-01 6.524040250167171e-01 9.32288e-12 2.78788e-11 ----------------------------------------------------------------------------------------------------- 32 Y 1 1.371423435998942e+01 1.371423435998354e+01 5.88152e-12 2.40306e-11 2 3.572296169676822e+01 3.572296169678526e+01 1.70317e-11 2.90754e-11 3 5.498837078418534e+01 5.498837078419498e+01 9.64917e-12 6.33449e-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 dicontinuities. Maximum error obtained for particle = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 2.44700e-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 = 5.14347743988 | (Configuration in file "config-Yb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Yb 1 1.524049466215150e-01 1.524049466214625e-01 5.25413e-14 4.00985e-13 2 -3.177930401103674e-02 -3.177930401088319e-02 1.53551e-13 8.64087e-13 3 -5.436807641991941e-02 -5.436807641968250e-02 2.36915e-13 3.20612e-12 ----------------------------------------------------------------------------------------------------- 2 Yb 1 -5.654483671244381e-01 -5.654483671244668e-01 2.86438e-14 1.06404e-12 2 -1.311821523196693e-01 -1.311821523199223e-01 2.52992e-13 8.16597e-13 3 -1.353919437784768e-01 -1.353919437784795e-01 2.69229e-15 1.79970e-12 ----------------------------------------------------------------------------------------------------- 3 Yb 1 7.034065563587519e-01 7.034065563594970e-01 7.45071e-13 7.41407e-13 2 -2.802066905086964e-01 -2.802066905085770e-01 1.19349e-13 9.77607e-13 3 -4.703229234995508e-01 -4.703229234997920e-01 2.41196e-13 4.54958e-12 ----------------------------------------------------------------------------------------------------- 4 Yb 1 -2.833379891396599e-01 -2.833379891397018e-01 4.19664e-14 1.82349e-12 2 4.146012501958096e-01 4.146012501960831e-01 2.73559e-13 1.22086e-12 3 2.017477570277623e-01 2.017477570278919e-01 1.29619e-13 1.49256e-12 ----------------------------------------------------------------------------------------------------- 5 Yb 1 -2.988591410631685e-01 -2.988591410632641e-01 9.56457e-14 2.55734e-12 2 -1.591115974633391e-01 -1.591115974634211e-01 8.20177e-14 1.29852e-12 3 -2.165410389716793e-01 -2.165410389719056e-01 2.26374e-13 4.86833e-13 ----------------------------------------------------------------------------------------------------- 6 Yb 1 -5.133705726580375e-02 -5.133705726582743e-02 2.36894e-14 2.77934e-12 2 2.355348597988646e-01 2.355348597988642e-01 4.16334e-16 2.02277e-12 3 -1.315908175160835e-02 -1.315908175126108e-02 3.47269e-13 8.00998e-13 ----------------------------------------------------------------------------------------------------- 7 Yb 1 5.856254678407271e-01 5.856254678405649e-01 1.62204e-13 8.96616e-13 2 -1.927626657244206e-01 -1.927626657241711e-01 2.49550e-13 3.94107e-11 * 3 3.313686708659176e-01 3.313686708659574e-01 3.98570e-14 1.45794e-12 ----------------------------------------------------------------------------------------------------- 8 Yb 1 9.389933627107181e-01 9.389933627108646e-01 1.46549e-13 1.62981e-13 2 3.402861029774999e-01 3.402861029777177e-01 2.17770e-13 7.63611e-13 3 -8.017709902729943e-01 -8.017709902726626e-01 3.31624e-13 8.32334e-13 ----------------------------------------------------------------------------------------------------- 9 Yb 1 1.417786881114915e-01 1.417786881118042e-01 3.12722e-13 1.65348e-12 2 -6.556002031785220e-02 -6.556002031781216e-02 4.00374e-14 1.00189e-12 3 3.169341181180031e-03 3.169341182107497e-03 9.27466e-13 5.32936e-13 ----------------------------------------------------------------------------------------------------- 10 Yb 1 -3.428406826787690e-01 -3.428406826786016e-01 1.67366e-13 2.70711e-12 2 2.082682716106905e-01 2.082682716109044e-01 2.13884e-13 1.73422e-12 3 8.657745777171515e-02 8.657745777159326e-02 1.21889e-13 2.02649e-12 ----------------------------------------------------------------------------------------------------- 11 Yb 1 3.445577999291564e-01 3.445577999291363e-01 2.00395e-14 1.43330e-12 2 7.478915498606860e-01 7.478915498614567e-01 7.70717e-13 7.67608e-13 3 -7.242539994222493e-01 -7.242539994221129e-01 1.36446e-13 2.59592e-12 ----------------------------------------------------------------------------------------------------- 12 Yb 1 -3.821087000741943e-03 -3.821087000274533e-03 4.67410e-13 4.09249e-12 2 -5.418623952639789e-03 -5.418623952551661e-03 8.81283e-14 1.03110e-12 3 1.438620977220729e-01 1.438620977223240e-01 2.51105e-13 2.69096e-12 ----------------------------------------------------------------------------------------------------- 13 Yb 1 4.227486718265246e-01 4.227486718259202e-01 6.04461e-13 5.51031e-12 2 -3.522908006740214e-01 -3.522908006737288e-01 2.92599e-13 7.13840e-12 3 4.502093102577698e-02 4.502093102584660e-02 6.96110e-14 1.21531e-12 ----------------------------------------------------------------------------------------------------- 14 Yb 1 4.970785989928005e-02 4.970785989955387e-02 2.73816e-13 1.51863e-12 2 -5.329695602062399e-03 -5.329695602676499e-03 6.14100e-13 3.16853e-13 3 -4.702741702033325e-02 -4.702741701948841e-02 8.44838e-13 4.90002e-12 ----------------------------------------------------------------------------------------------------- 15 Yb 1 3.384801601520555e-01 3.384801601516846e-01 3.70926e-13 3.26295e-13 2 -8.422975545401807e-01 -8.422975545405512e-01 3.70481e-13 6.57197e-12 3 -2.085374175480946e-02 -2.085374175508134e-02 2.71887e-13 1.69909e-13 ----------------------------------------------------------------------------------------------------- 16 Yb 1 -9.646691313147735e-01 -9.646691313152589e-01 4.85390e-13 3.91065e-12 2 4.603397954446182e-01 4.603397954444909e-01 1.27287e-13 1.94600e-12 3 1.523644838279379e-01 1.523644838264152e-01 1.52270e-12 2.17448e-12 ----------------------------------------------------------------------------------------------------- 17 Yb 1 -4.766171954297729e-01 -4.766171954293962e-01 3.76699e-13 5.85393e-12 2 -4.120711167338180e-01 -4.120711167332618e-01 5.56222e-13 1.87317e-12 3 -7.620908179955922e-02 -7.620908179953052e-02 2.86993e-14 1.77015e-12 ----------------------------------------------------------------------------------------------------- 18 Yb 1 -2.345729711714075e+00 -2.345729711714748e+00 6.73683e-13 5.22080e-11 * 2 -4.420549468044336e-01 -4.420549468048435e-01 4.09950e-13 8.19583e-12 3 -1.612059628589382e+00 -1.612059628587136e+00 2.24532e-12 4.63340e-12 ----------------------------------------------------------------------------------------------------- 19 Yb 1 5.738570532912123e-01 5.738570532919409e-01 7.28639e-13 4.12947e-12 2 -1.528763709909453e+00 -1.528763709908828e+00 6.25278e-13 2.67741e-12 3 5.241524123255348e-01 5.241524123253276e-01 2.07168e-13 9.71112e-13 ----------------------------------------------------------------------------------------------------- 20 Yb 1 -1.011881303353634e+00 -1.011881303354160e+00 5.26246e-13 1.09290e-12 2 1.195506653370534e+00 1.195506653370879e+00 3.45501e-13 5.55112e-12 3 6.076341920724594e-01 6.076341920727254e-01 2.66009e-13 6.91003e-13 ----------------------------------------------------------------------------------------------------- 21 Yb 1 -1.710982930858914e+00 -1.710982930858664e+00 2.49800e-13 3.02625e-12 2 -1.009933333122606e+00 -1.009933333122448e+00 1.57874e-13 1.14375e-12 3 -8.630257508398822e-01 -8.630257508400617e-01 1.79523e-13 3.59612e-12 ----------------------------------------------------------------------------------------------------- 22 Yb 1 4.627469878861761e-01 4.627469878856476e-01 5.28522e-13 6.25167e-13 2 1.112261662697881e+00 1.112261662698427e+00 5.45120e-13 2.21334e-12 3 -7.143480837604065e-01 -7.143480837594779e-01 9.28591e-13 3.22020e-12 ----------------------------------------------------------------------------------------------------- 23 Yb 1 1.031876727684910e+00 1.031876727685098e+00 1.87850e-13 1.96865e-12 2 -7.690285658402939e-01 -7.690285658401970e-01 9.69225e-14 3.25251e-12 3 1.685948540470134e+00 1.685948540469749e+00 3.85691e-13 4.85390e-13 ----------------------------------------------------------------------------------------------------- 24 Yb 1 1.107095614439912e+00 1.107095614440167e+00 2.54685e-13 1.03739e-12 2 -3.022893434038965e-01 -3.022893434039909e-01 9.44800e-14 3.52729e-12 3 2.025053550414899e+00 2.025053550415420e+00 5.21361e-13 1.39400e-12 ----------------------------------------------------------------------------------------------------- 25 Yb 1 -1.101487268049603e+00 -1.101487268051026e+00 1.42286e-12 7.26286e-12 2 -7.047572099337162e-01 -7.047572099350412e-01 1.32505e-12 6.27720e-12 3 -3.319660220672923e-01 -3.319660220670972e-01 1.95122e-13 4.60698e-12 ----------------------------------------------------------------------------------------------------- 26 Yb 1 1.889016333446297e+00 1.889016333446616e+00 3.19522e-13 4.24571e-12 2 1.573516783484570e+00 1.573516783484946e+00 3.75033e-13 1.65157e-12 3 -2.824310976866685e+00 -2.824310976866078e+00 6.07514e-13 2.85860e-12 ----------------------------------------------------------------------------------------------------- 27 Yb 1 1.135710796859918e+00 1.135710796859787e+00 1.31006e-13 2.21378e-12 2 -2.738256889469383e+00 -2.738256889469457e+00 7.32747e-14 6.50013e-12 3 1.630051060687387e+00 1.630051060687409e+00 2.15383e-14 1.52700e-12 ----------------------------------------------------------------------------------------------------- 28 Yb 1 -2.754655041642947e+00 -2.754655041643403e+00 4.56524e-13 6.73239e-13 2 1.498668113049274e+00 1.498668113048715e+00 5.59330e-13 6.78058e-12 3 1.691683730640217e+00 1.691683730640066e+00 1.51434e-13 3.02358e-12 ----------------------------------------------------------------------------------------------------- 29 Yb 1 2.581413705225571e-01 2.581413705225717e-01 1.46549e-14 1.15741e-12 2 1.236212829423940e+00 1.236212829423693e+00 2.47136e-13 3.98970e-12 3 -1.463430764734358e+00 -1.463430764734408e+00 5.04041e-14 3.71148e-12 ----------------------------------------------------------------------------------------------------- 30 Yb 1 2.060130545021492e-02 2.060130545018198e-02 3.29459e-14 1.36773e-13 2 -4.787298246945851e-02 -4.787298246958424e-02 1.25733e-13 2.63204e-12 3 3.887355706146913e-01 3.887355706139862e-01 7.05158e-13 3.03652e-12 ----------------------------------------------------------------------------------------------------- 31 Yb 1 1.226744249888845e+00 1.226744249888910e+00 6.41709e-14 2.38654e-12 2 6.868823305048641e-01 6.868823305049585e-01 9.43690e-14 2.29761e-12 3 8.185867808622517e-01 8.185867808620777e-01 1.73972e-13 2.71982e-12 ----------------------------------------------------------------------------------------------------- 32 Yb 1 5.281729537160362e-01 5.281729537159525e-01 8.37108e-14 7.17981e-13 2 3.109970003817451e-01 3.109970003815889e-01 1.56208e-13 2.57711e-12 3 3.308294403924732e-02 3.308294403894654e-02 3.00787e-13 9.77843e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 2.92637e-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 = 3.35563468933 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 -3.100145993171932e+00 -3.100145993171383e+00 5.49338e-13 4.91962e-12 2 -2.466836529195647e+00 -2.466836529195312e+00 3.34843e-13 1.12932e-12 3 -4.084153801955434e+00 -4.084153801955289e+00 1.45661e-13 7.81597e-13 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -3.016135420423279e+00 -3.016135420422850e+00 4.29434e-13 4.63363e-12 2 1.050520163193707e+01 1.050520163193674e+01 3.30402e-13 5.80158e-12 3 -4.709531952893354e+00 -4.709531952892902e+00 4.52083e-13 1.64935e-12 ----------------------------------------------------------------------------------------------------- 3 Zn 1 3.110072865351614e+00 3.110072865351722e+00 1.07914e-13 1.09468e-12 2 -5.232851506571367e+00 -5.232851506570551e+00 8.16236e-13 5.76783e-12 3 3.449724833195163e+00 3.449724833195450e+00 2.86438e-13 3.24585e-12 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -3.786862868047537e+00 -3.786862868047558e+00 2.04281e-14 5.99076e-13 2 -1.330470037955634e+00 -1.330470037955715e+00 8.12683e-14 6.24145e-12 3 7.685546662176994e+00 7.685546662177081e+00 8.70415e-14 2.00462e-12 ----------------------------------------------------------------------------------------------------- 5 Zn 1 5.812125976738099e+00 5.812125976737757e+00 3.41949e-13 8.53273e-12 2 -6.710523607435039e+00 -6.710523607435031e+00 7.10543e-15 5.17186e-12 3 -3.591629248258585e-01 -3.591629248257722e-01 8.62643e-14 5.63016e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 4.373263499605646e-01 4.373263499616721e-01 1.10750e-12 2.09693e-12 2 1.571776757880346e+00 1.571776757880262e+00 8.37108e-14 7.60947e-13 3 -4.794076518429303e-01 -4.794076518430421e-01 1.11799e-13 8.75355e-13 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.257767676335780e-01 -4.257767676335706e-01 7.43849e-15 6.59195e-13 2 -2.440326712632927e-01 -2.440326712631635e-01 1.29147e-13 2.01789e-12 3 9.886519809768372e-01 9.886519809770488e-01 2.11609e-13 1.33682e-12 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -4.882788463161644e+00 -4.882788463161436e+00 2.07834e-13 1.13838e-11 2 -5.463536014289340e+00 -5.463536014289661e+00 3.21521e-13 7.93765e-12 3 -1.294849962058794e+01 -1.294849962058792e+01 2.30926e-14 1.06510e-11 ----------------------------------------------------------------------------------------------------- 9 Zn 1 3.745682482806486e-03 3.745682483371096e-03 5.64610e-13 1.05285e-11 2 3.712272705997675e+00 3.712272705997137e+00 5.38236e-13 1.86122e-11 3 -4.438999416335331e+00 -4.438999416335263e+00 6.83897e-14 4.91074e-12 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.029790552398981e+00 -2.029790552398163e+00 8.18012e-13 1.31450e-12 2 1.702389488297317e+00 1.702389488297558e+00 2.41362e-13 1.53535e-11 3 -4.626531330244951e-01 -4.626531330244767e-01 1.83187e-14 6.74127e-12 ----------------------------------------------------------------------------------------------------- 11 Zn 1 6.575663332418011e+00 6.575663332418459e+00 4.47642e-13 1.68132e-12 2 9.979404237417329e-01 9.979404237420108e-01 2.77889e-13 3.38274e-12 3 -6.665924218247083e+00 -6.665924218247459e+00 3.75699e-13 4.51639e-12 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -1.456096099021992e+00 -1.456096099021941e+00 5.10703e-14 5.73008e-12 2 6.971489169886436e+00 6.971489169886530e+00 9.41469e-14 8.41993e-13 3 -6.939308451174833e+00 -6.939308451174306e+00 5.26690e-13 3.18359e-11 * ----------------------------------------------------------------------------------------------------- 13 Zn 1 1.929395646697873e+00 1.929395646697858e+00 1.50990e-14 1.18128e-12 2 -1.722545006499191e+00 -1.722545006498785e+00 4.06342e-13 5.76716e-12 3 3.265088107974811e-01 3.265088107971140e-01 3.67095e-13 3.04749e-11 * ----------------------------------------------------------------------------------------------------- 14 Zn 1 -3.762181011154975e-01 -3.762181011157524e-01 2.54963e-13 5.68046e-13 2 -3.626764144739094e-01 -3.626764144739126e-01 3.21965e-15 3.14582e-13 3 4.453649634065083e-01 4.453649634066972e-01 1.88849e-13 1.04972e-12 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.354996801390163e+00 1.354996801390278e+00 1.14131e-13 2.81464e-12 2 -5.153599239531276e+00 -5.153599239531323e+00 4.61853e-14 2.58282e-12 3 -6.681640547673864e+00 -6.681640547673400e+00 4.64517e-13 3.89466e-12 ----------------------------------------------------------------------------------------------------- 16 Zn 1 3.837075851196453e+00 3.837075851196030e+00 4.23661e-13 6.59917e-13 2 1.396503899545423e+00 1.396503899545232e+00 1.90958e-13 2.41318e-12 3 -2.899666011238613e+00 -2.899666011238537e+00 7.63833e-14 5.03864e-12 ----------------------------------------------------------------------------------------------------- 17 Zn 1 -2.464338837809016e+00 -2.464338837812055e+00 3.03846e-12 4.04610e-12 2 -4.462504907780148e-02 -4.462504907730186e-02 4.99621e-13 1.57957e-12 3 2.247453412759717e+00 2.247453412759297e+00 4.19664e-13 1.19460e-12 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -2.075216645234037e-02 -2.075216645193005e-02 4.10321e-13 1.05997e-12 2 -3.923705338944057e+00 -3.923705338944737e+00 6.79901e-13 4.20064e-12 3 3.142121667277024e+00 3.142121667277574e+00 5.49782e-13 3.19078e-12 ----------------------------------------------------------------------------------------------------- 19 Zn 1 5.358083657180291e-01 5.358083657176514e-01 3.77698e-13 1.49281e-12 2 1.365074041634974e-01 1.365074041635359e-01 3.85525e-14 1.42306e-12 3 -2.162491043477589e-02 -2.162491043470975e-02 6.61415e-14 2.20430e-12 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -2.924660721534649e+00 -2.924660721533716e+00 9.33031e-13 9.75797e-12 2 -2.501534784504722e+00 -2.501534784505783e+00 1.06182e-12 1.83675e-12 3 -3.058143886851770e-01 -3.058143886851055e-01 7.14984e-14 6.74405e-13 ----------------------------------------------------------------------------------------------------- 21 Zn 1 9.311326360609327e-01 9.311326360611205e-01 1.87850e-13 1.26099e-12 2 -7.650984974894529e-01 -7.650984974891587e-01 2.94209e-13 1.18915e-11 3 1.574421077363671e+00 1.574421077365137e+00 1.46572e-12 2.42761e-12 ----------------------------------------------------------------------------------------------------- 22 Zn 1 1.492154022376076e+01 1.492154022375972e+01 1.03739e-12 1.16364e-10 * 2 -1.053169416252384e+01 -1.053169416252196e+01 1.88116e-12 6.24745e-12 3 3.464240854054342e+00 3.464240854053299e+00 1.04272e-12 5.86597e-12 ----------------------------------------------------------------------------------------------------- 23 Zn 1 2.501272714220001e-02 2.501272714277687e-02 5.76858e-13 1.26014e-12 2 -2.469686944361136e-01 -2.469686944360283e-01 8.52929e-14 4.05351e-12 3 -2.180616234416090e-01 -2.180616234416951e-01 8.60978e-14 2.68197e-12 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -3.231742174209905e+00 -3.231742174210142e+00 2.37588e-13 1.42952e-12 2 -1.395773364457630e+00 -1.395773364457049e+00 5.81535e-13 1.61049e-12 3 3.492923678086521e+00 3.492923678085877e+00 6.44373e-13 7.70939e-12 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -4.604052830261156e+00 -4.604052830260307e+00 8.49099e-13 3.85558e-12 2 -5.838159165835007e+00 -5.838159165834495e+00 5.12479e-13 4.71445e-12 3 1.046529643572854e+01 1.046529643572951e+01 9.69891e-13 5.69678e-12 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -3.021241924991595e+00 -3.021241924990397e+00 1.19771e-12 8.79257e-11 * 2 1.697267413996211e+00 1.697267413995797e+00 4.13225e-13 9.04921e-12 3 8.296155373134602e-01 8.296155373141565e-01 6.96332e-13 3.27660e-12 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.024312464509516e+00 3.024312464509347e+00 1.68754e-13 7.78400e-12 2 1.284901267166952e+00 1.284901267166805e+00 1.47882e-13 5.06484e-12 3 6.522260819290027e-01 6.522260819286341e-01 3.68594e-13 3.59079e-12 ----------------------------------------------------------------------------------------------------- 28 Zn 1 5.982744814547115e-02 5.982744814561162e-02 1.40464e-13 1.28501e-12 2 1.457273179671997e-01 1.457273179670575e-01 1.42164e-13 3.86882e-12 3 1.122768116778486e-01 1.122768116761480e-01 1.70063e-12 3.60742e-12 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.001038610574821e+01 -1.001038610574833e+01 1.19016e-13 1.12976e-12 2 1.645495247781662e+01 1.645495247781506e+01 1.56319e-12 3.54561e-12 3 4.811106829372914e+00 4.811106829370713e+00 2.20091e-12 5.97122e-12 ----------------------------------------------------------------------------------------------------- 30 Zn 1 3.709186012806072e-02 3.709186012892986e-02 8.69145e-13 1.06716e-11 2 7.359385425147556e+00 7.359385425147579e+00 2.30926e-14 8.58869e-13 3 4.838073880247040e+00 4.838073880245362e+00 1.67777e-12 2.34479e-12 ----------------------------------------------------------------------------------------------------- 31 Zn 1 7.954226296385412e+00 7.954226296386144e+00 7.31859e-13 8.61355e-12 2 -5.156434010578188e+00 -5.156434010578690e+00 5.01821e-13 5.01821e-12 3 1.235583183890541e+00 1.235583183890627e+00 8.61533e-14 1.06870e-12 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -5.198365502104650e+00 -5.198365502106470e+00 1.81988e-12 3.90443e-11 * 2 5.154748711517477e+00 5.154748711517760e+00 2.82441e-13 4.80505e-13 3 1.453311952107688e+00 1.453311952107818e+00 1.30118e-13 3.90887e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 1: |F_model - F_numer| error = ----------------------- = 1.50736e-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 = Zr | a0 = 4.81342315674 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 -8.295733097356611e-01 -8.295733097369017e-01 1.24056e-12 4.33531e-12 2 4.061224685517279e+00 4.061224685518960e+00 1.68132e-12 6.86740e-12 3 -5.850137057856509e-01 -5.850137057837740e-01 1.87694e-12 1.74816e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -1.906994513044031e+01 -1.906994513045134e+01 1.10241e-11 7.39782e-11 2 2.300256205622687e+01 2.300256205623200e+01 5.12657e-12 2.67555e-11 3 -2.218019120442347e+01 -2.218019120441775e+01 5.71987e-12 2.88551e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 1.972659611203750e+01 1.972659611203369e+01 3.80851e-12 4.86757e-11 2 -1.437621602771671e+01 -1.437621602772260e+01 5.88152e-12 1.46940e-11 3 4.412300436169319e+00 4.412300436164000e+00 5.31841e-12 5.93481e-12 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -6.967754336730923e+00 -6.967754336730732e+00 1.90958e-13 5.82174e-11 2 7.030413890343273e+00 7.030413890335313e+00 7.95985e-12 7.39897e-11 3 -1.437391568524258e+01 -1.437391568524301e+01 4.29878e-13 5.83569e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.754242955648392e+01 -1.754242955648296e+01 9.62785e-13 7.86748e-11 2 -2.558225582481975e+01 -2.558225582482089e+01 1.14042e-12 1.32321e-10 3 -8.928021999894476e+00 -8.928021999893879e+00 5.96856e-13 3.91616e-11 ----------------------------------------------------------------------------------------------------- 6 Zr 1 1.904306900564082e+01 1.904306900565989e+01 1.90745e-11 2.90328e-11 2 1.159514005547541e+01 1.159514005547453e+01 8.81073e-13 5.15321e-12 3 -2.675328691863716e+00 -2.675328691871172e+00 7.45670e-12 9.53642e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 9.859858423645129e+00 9.859858423639160e+00 5.96856e-12 1.99893e-11 2 1.292112621715317e+00 1.292112621712543e+00 2.77400e-12 2.55116e-11 3 1.091264271556766e+01 1.091264271557002e+01 2.35723e-12 2.29718e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 3.990199584201454e+01 3.990199584201083e+01 3.70193e-12 7.39888e-11 2 -5.434456931054406e+01 -5.434456931056029e+01 1.62288e-11 2.16716e-11 3 -4.582474048196419e+01 -4.582474048196425e+01 5.68434e-14 4.14602e-10 * ----------------------------------------------------------------------------------------------------- 9 Zr 1 -1.172404026074727e+01 -1.172404026074515e+01 2.12275e-12 1.41798e-10 2 -9.567239454371316e+00 -9.567239454371636e+00 3.19744e-13 7.87992e-12 3 -7.488051943375211e+00 -7.488051943370115e+00 5.09637e-12 3.19647e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 1.559685212699594e+01 1.559685212699560e+01 3.41061e-13 2.41798e-11 2 3.811457587297046e+01 3.811457587299730e+01 2.68443e-11 3.65006e-11 3 -3.888602651493470e+01 -3.888602651493247e+01 2.22400e-12 7.91971e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -2.478241406188955e+01 -2.478241406188848e+01 1.07292e-12 3.85718e-11 2 -2.855804253899223e+01 -2.855804253899704e+01 4.81037e-12 2.18527e-11 3 2.607654485041481e+01 2.607654485040715e+01 7.65255e-12 9.25944e-11 ----------------------------------------------------------------------------------------------------- 12 Zr 1 -1.932147355063243e+01 -1.932147355063964e+01 7.20846e-12 2.77929e-11 2 9.527136249623944e-01 9.527136249550662e-01 7.32825e-12 2.16637e-11 3 8.670007790046593e+00 8.670007790039776e+00 6.81766e-12 1.90639e-10 ----------------------------------------------------------------------------------------------------- 13 Zr 1 7.088691191185105e+00 7.088691191196416e+00 1.13110e-11 2.38218e-11 2 5.700254553963354e-01 5.700254554209330e-01 2.45975e-11 7.34088e-11 3 -1.316099860313939e+01 -1.316099860314359e+01 4.20108e-12 7.08429e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -3.431834286581969e+00 -3.431834286578519e+00 3.45013e-12 4.53082e-11 2 -3.431176145490285e+00 -3.431176145491024e+00 7.39409e-13 1.10901e-10 3 3.928109941458294e+00 3.928109941474697e+00 1.64029e-11 1.07823e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.463846110900306e+01 1.463846110900353e+01 4.70735e-13 2.82689e-11 2 8.227172858603232e+00 8.227172858601916e+00 1.31628e-12 5.51346e-11 3 1.325008583553352e+00 1.325008583551299e+00 2.05302e-12 3.04019e-11 ----------------------------------------------------------------------------------------------------- 16 Zr 1 4.738757520728375e+01 4.738757520725714e+01 2.66027e-11 4.77556e-11 2 1.363899277821334e+01 1.363899277821337e+01 2.84217e-14 6.76970e-12 3 -3.188757459563528e+01 -3.188757459564346e+01 8.17835e-12 2.94058e-11 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -1.714116443137664e+01 -1.714116443137567e+01 9.73444e-13 8.80362e-12 2 -1.170886763526176e+01 -1.170886763525878e+01 2.98606e-12 8.47500e-12 3 2.493845687015300e+01 2.493845687015466e+01 1.65556e-12 4.14531e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.164320638967585e+01 -1.164320638967152e+01 4.32898e-12 1.09903e-11 2 -1.361092097828756e+01 -1.361092097828043e+01 7.13030e-12 6.97966e-11 3 3.175406424659842e+01 3.175406424658179e+01 1.66267e-11 5.36318e-11 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -1.188924493935952e+01 -1.188924493936475e+01 5.23492e-12 8.03304e-11 2 3.663552542218779e-01 3.663552542247703e-01 2.89241e-12 1.38674e-10 3 9.895326040675213e+00 9.895326040673163e+00 2.04992e-12 2.66542e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 -5.569530264173022e+00 -5.569530264152506e+00 2.05151e-11 1.95119e-10 2 -8.466415064507913e+00 -8.466415064513413e+00 5.49960e-12 1.21917e-10 3 -1.949375968535860e+00 -1.949375968540734e+00 4.87388e-12 1.44305e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 4.998046926053558e+00 4.998046926057747e+00 4.18954e-12 2.74554e-11 2 -3.150021283111221e+01 -3.150021283110325e+01 8.96350e-12 3.85931e-11 3 -3.674965772627410e+01 -3.674965772626705e+01 7.05569e-12 7.54952e-11 ----------------------------------------------------------------------------------------------------- 22 Zr 1 2.251673089227101e+01 2.251673089227754e+01 6.52989e-12 6.56719e-11 2 1.551076357569450e+01 1.551076357570039e+01 5.89040e-12 5.31113e-11 3 -3.585902682918410e+01 -3.585902682918027e+01 3.83693e-12 3.49232e-11 ----------------------------------------------------------------------------------------------------- 23 Zr 1 7.933704735070001e-01 7.933704734939608e-01 1.30392e-11 4.34790e-11 2 -1.288830197800305e+01 -1.288830197801531e+01 1.22604e-11 2.53060e-11 3 9.487044615993979e+00 9.487044615990916e+00 3.06244e-12 1.42002e-11 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -2.859510675754231e+01 -2.859510675754611e+01 3.79785e-12 2.36575e-11 2 1.983767908513391e+01 1.983767908514652e+01 1.26015e-11 5.65237e-12 3 4.192103801303445e+01 4.192103801301194e+01 2.25029e-11 5.72342e-11 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -2.953401622336694e+01 -2.953401622336355e+01 3.39639e-12 6.75549e-11 2 1.438173684215794e+01 1.438173684215995e+01 2.00551e-12 2.45564e-11 3 -1.958568485485490e+01 -1.958568485486396e+01 9.06297e-12 9.07363e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -3.211782452600033e+01 -3.211782452599052e+01 9.81260e-12 2.30472e-10 2 1.075004347273309e+01 1.075004347272777e+01 5.32374e-12 2.54783e-11 3 4.938276143944964e+01 4.938276143943119e+01 1.84528e-11 6.75797e-11 ----------------------------------------------------------------------------------------------------- 27 Zr 1 2.885938602122107e+01 2.885938602120205e+01 1.90212e-11 1.49910e-10 2 5.510219363483061e+00 5.510219363483322e+00 2.61124e-13 8.13936e-11 3 1.566984899784342e+01 1.566984899784321e+01 2.11386e-13 1.50113e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 1.574709995616713e+00 1.574709995620695e+00 3.98148e-12 1.73286e-10 2 4.902109598846158e-02 4.902109599534188e-02 6.88029e-12 1.49324e-11 3 -2.907087358352997e+00 -2.907087358332616e+00 2.03810e-11 8.75220e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 8.178148385063151e+00 8.178148385056636e+00 6.51568e-12 1.74245e-10 2 3.416682267382321e+01 3.416682267382341e+01 2.06057e-13 1.35189e-09 * 3 4.445437566370169e+01 4.445437566370415e+01 2.45848e-12 3.76517e-11 ----------------------------------------------------------------------------------------------------- 30 Zr 1 1.553467969239168e+01 1.553467969239036e+01 1.31806e-12 1.94120e-11 2 6.403277257861564e-01 6.403277257986334e-01 1.24770e-11 6.17195e-12 3 -2.087595836871677e+01 -2.087595836868244e+01 3.43334e-11 3.64260e-11 ----------------------------------------------------------------------------------------------------- 31 Zr 1 6.914533662156245e+00 6.914533662157969e+00 1.72395e-12 3.21076e-11 2 3.573441120112785e+00 3.573441120113072e+00 2.86438e-13 4.32587e-11 3 6.258961592176709e+00 6.258961592175964e+00 7.44294e-13 4.18394e-11 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -2.245314704134961e+01 -2.245314704134895e+01 6.57252e-13 3.50120e-11 2 7.628736805479397e-01 7.628736805327665e-01 1.51732e-11 1.13962e-10 3 1.483016273534090e+01 1.483016273534148e+01 5.86198e-13 4.50253e-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 dicontinuities. Maximum error obtained for particle = 28, direction = 2: |F_model - F_numer| error = ----------------------- = 1.40354e-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. MIXED STRUCTURE -- 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 | a0 = 5.04135776729 | (Configuration in file "config-AcAgAlAmArAsAtAuBBaBeBhBiBkBrCCaCdCeCfClCmCnCoCrCsCuDbDsDyErEsEuFFeFlFmFrGaGdGeHHeHfHgHoHsIInIrKKrLaLiLrLuLvMcMdMgMnMoMtNNaNbNdNeNhNiNoNpOOgOsPPaPbPdPmPoPrPtPuRaRbReRfRgRhRnRuSSbScSeSgSiSmSnSrTaTbTcTeThTiTlTmTsUVWXeYYbZnZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 1.880523940549039e+00 1.880523940487861e+00 6.11782e-11 7.74544e-10 2 8.659220289807502e-01 8.659220288662990e-01 1.14451e-10 1.43084e-10 3 1.208083498043311e+00 1.208083498056784e+00 1.34726e-11 3.34219e-11 ----------------------------------------------------------------------------------------------------- 2 Bi 1 1.306305521882355e+00 1.306305521889751e+00 7.39675e-12 1.05565e-09 2 -1.547165646802348e+00 -1.547165646803266e+00 9.17710e-13 4.82268e-11 3 2.329991087228131e+00 2.329991087228499e+00 3.67706e-13 2.40110e-11 ----------------------------------------------------------------------------------------------------- 3 Bh 1 9.712920459677155e-01 9.712920459799250e-01 1.22096e-11 5.53461e-11 2 3.058195964726979e+00 3.058195964724451e+00 2.52820e-12 1.42985e-10 3 -4.233007992793437e-02 -4.233007994252692e-02 1.45925e-11 2.59873e-11 ----------------------------------------------------------------------------------------------------- 4 Ne 1 2.847512336289936e-02 2.847512336075675e-02 2.14261e-12 1.18868e-11 2 -1.075842619664362e-02 -1.075842619554159e-02 1.10203e-12 3.56593e-11 3 1.044714719578850e-02 1.044714719655403e-02 7.65528e-13 1.06654e-11 ----------------------------------------------------------------------------------------------------- 5 Ce 1 -2.061327373878384e+01 -2.061327373878180e+01 2.04281e-12 3.39497e-11 2 -2.713326602261772e+01 -2.713326602260796e+01 9.76286e-12 3.07523e-11 3 -3.739883338703818e-01 -3.739883338587205e-01 1.16612e-11 1.02369e-10 ----------------------------------------------------------------------------------------------------- 6 Ba 1 1.295671256278802e+01 1.295671256278656e+01 1.45484e-12 2.64588e-11 2 -1.076616697154555e+01 -1.076616697155090e+01 5.35394e-12 1.07109e-10 3 -2.196933174236087e+01 -2.196933174238445e+01 2.35794e-11 5.74296e-11 ----------------------------------------------------------------------------------------------------- 7 Kr 1 5.303119125683715e-01 5.303119125705391e-01 2.16760e-12 1.20723e-11 2 3.308354772564617e-01 3.308354772603928e-01 3.93108e-12 7.47979e-12 3 5.464478665294270e-01 5.464478665274717e-01 1.95532e-12 1.41281e-11 ----------------------------------------------------------------------------------------------------- 8 Er 1 -8.187718050366762e+00 -8.187718050365941e+00 8.20677e-13 9.80016e-12 2 5.898614106591475e+00 5.898614106587472e+00 4.00391e-12 6.78648e-11 3 1.506984922784505e+01 1.506984922783824e+01 6.81588e-12 4.04121e-12 ----------------------------------------------------------------------------------------------------- 9 He 1 -9.671607097793904e-03 -9.671607099844659e-03 2.05076e-12 3.66402e-11 2 1.389829698079596e-02 1.389829698512741e-02 4.33144e-12 2.99357e-10 3 5.475191783484541e-04 5.475191680246258e-04 1.03238e-11 2.65762e-10 ----------------------------------------------------------------------------------------------------- 10 Na 1 2.884815181470280e+01 2.884815181469707e+01 5.73053e-12 1.54259e-10 2 -4.178987560590619e+01 -4.178987560593314e+01 2.69509e-11 4.45937e-11 3 1.557352212308789e+00 1.557352212309993e+00 1.20370e-12 1.94005e-11 ----------------------------------------------------------------------------------------------------- 11 Cn 1 2.874306311357793e-01 2.874306311253179e-01 1.04614e-11 3.42442e-10 2 3.831683382755753e-01 3.831683382849742e-01 9.39882e-12 1.26351e-11 3 -3.132258148985367e-01 -3.132258148783844e-01 2.01524e-11 6.06205e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 1.121639656990279e+00 1.121639656987353e+00 2.92566e-12 6.95533e-12 2 6.077485445598380e+00 6.077485445629518e+00 3.11378e-11 4.22624e-10 3 -2.267037890624152e+00 -2.267037890617007e+00 7.14584e-12 1.37013e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 1.723765009602858e+00 1.723765009604780e+00 1.92268e-12 3.10023e-11 2 5.718050738556655e+00 5.718050738546848e+00 9.80727e-12 1.06001e-10 3 2.230927650922240e+00 2.230927650921160e+00 1.08047e-12 6.17937e-11 ----------------------------------------------------------------------------------------------------- 14 Au 1 -4.285984463872796e+00 -4.285984463876119e+00 3.32268e-12 5.96962e-11 2 -5.745905944449939e-01 -5.745905944489607e-01 3.96672e-12 3.16728e-11 3 1.025634058836700e+00 1.025634058819038e+00 1.76619e-11 4.68814e-11 ----------------------------------------------------------------------------------------------------- 15 Mn 1 -1.643084159169975e+00 -1.643084159170912e+00 9.37472e-13 1.88871e-11 2 1.361622003567765e+00 1.361622003568010e+00 2.44693e-13 1.41529e-10 3 -1.349994371771914e+00 -1.349994371782072e+00 1.01577e-11 3.48521e-12 ----------------------------------------------------------------------------------------------------- 16 Ho 1 7.291801695621800e+00 7.291801695625790e+00 3.99059e-12 8.86269e-11 2 -1.117923231195109e+01 -1.117923231194604e+01 5.05018e-12 6.34568e-11 3 3.811646443854666e+00 3.811646443837166e+00 1.75002e-11 8.76557e-11 ----------------------------------------------------------------------------------------------------- 17 Fl 1 1.201653119814219e+00 1.201653119819963e+00 5.74385e-12 2.59691e-10 2 -3.081452367746330e-01 -3.081452367707490e-01 3.88400e-12 1.52736e-11 3 5.233840232833241e-01 5.233840232880567e-01 4.73255e-12 1.66968e-11 ----------------------------------------------------------------------------------------------------- 18 Xe 1 8.740985504891551e-02 8.740985504416250e-02 4.75300e-12 1.94224e-11 2 1.222757113051164e-01 1.222757113061596e-01 1.04311e-12 2.87228e-11 3 2.916435861708858e-01 2.916435861696760e-01 1.20981e-12 2.87455e-11 ----------------------------------------------------------------------------------------------------- 19 Hg 1 3.410934375310797e-01 3.410934375520260e-01 2.09463e-11 2.51252e-11 2 -1.390567778829638e-01 -1.390567778838577e-01 8.93924e-13 4.30928e-11 3 4.869236406534485e-02 4.869236407186044e-02 6.51559e-12 2.91011e-11 ----------------------------------------------------------------------------------------------------- 20 Tm 1 1.233746552053210e+00 1.233746552059286e+00 6.07625e-12 1.62905e-11 2 5.995900602523060e-01 5.995900602553637e-01 3.05767e-12 1.54475e-11 3 7.362547434837069e-02 7.362547434150758e-02 6.86311e-12 1.53068e-11 ----------------------------------------------------------------------------------------------------- 21 Fm 1 -6.461772750023057e+00 -6.461772750024569e+00 1.51257e-12 1.92593e-11 2 5.942260356535244e+00 5.942260356533501e+00 1.74349e-12 2.57998e-11 3 1.094724695503183e-01 1.094724695511900e-01 8.71678e-13 7.11975e-11 ----------------------------------------------------------------------------------------------------- 22 Eu 1 -4.224072661837685e+01 -4.224072661838687e+01 1.00187e-11 9.45022e-12 2 3.310932235397290e-01 3.310932235344913e-01 5.23770e-12 2.44339e-11 3 -3.466713571941947e+01 -3.466713571941914e+01 3.33955e-13 9.07932e-11 ----------------------------------------------------------------------------------------------------- 23 Th 1 -1.366949391728632e+01 -1.366949391727360e+01 1.27276e-11 1.14441e-09 2 -5.267817513838357e+00 -5.267817513856705e+00 1.83480e-11 2.34995e-06 * 3 4.864382410181246e+01 4.864382410179584e+01 1.66267e-11 1.64810e-10 ----------------------------------------------------------------------------------------------------- 24 Bk 1 -6.218747272589537e+00 -6.218747272585579e+00 3.95861e-12 1.72662e-10 2 7.514561443991226e+00 7.514561443985675e+00 5.55112e-12 3.59446e-11 3 1.266799752906489e+00 1.266799752910424e+00 3.93463e-12 2.74301e-11 ----------------------------------------------------------------------------------------------------- 25 Ra 1 -6.377684766997803e+01 -6.377684767000821e+01 3.01767e-11 4.67125e-10 2 -2.178305877033131e+01 -2.178305877032300e+01 8.30980e-12 4.07496e-11 3 -6.010868507302369e+01 -6.010868507302176e+01 1.92557e-12 1.92600e-10 ----------------------------------------------------------------------------------------------------- 26 Ac 1 8.143266260572119e+01 8.143266260572165e+01 4.54747e-13 5.87633e-10 2 6.841350873987008e+01 6.841350873987405e+01 3.96483e-12 6.79847e-11 3 -1.211364780461227e+01 -1.211364780462098e+01 8.71836e-12 3.20632e-11 ----------------------------------------------------------------------------------------------------- 27 Ce 1 1.683331342777919e+01 1.683331342769576e+01 8.34248e-11 2.37019e-09 * 2 -7.358059474234619e-01 -7.358059474774129e-01 5.39510e-11 9.63451e-10 3 4.173134189693013e+01 4.173134189697995e+01 4.98162e-11 3.29436e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 2.466722709534950e+01 2.466722709536096e+01 1.14646e-11 6.05007e-07 * 2 -7.633066948234340e+00 -7.633066948215805e+00 1.85354e-11 5.27515e-07 * 3 4.511506114750790e+01 4.511506114757952e+01 7.16156e-11 1.07808e-06 * ----------------------------------------------------------------------------------------------------- 29 Os 1 -2.713988127085992e+00 -2.713988127073710e+00 1.22813e-11 2.58713e-11 2 2.554213937158706e+00 2.554213937137594e+00 2.11116e-11 1.54428e-11 3 4.634633233756235e-01 4.634633233860759e-01 1.04524e-11 3.14777e-11 ----------------------------------------------------------------------------------------------------- 30 Ac 1 1.426849365421650e+00 1.426849365515639e+00 9.39884e-11 3.27887e-09 * 2 -2.926380857764581e+00 -2.926380857843307e+00 7.87259e-11 1.11278e-09 3 -1.907474045050510e+00 -1.907474045179073e+00 1.28563e-10 9.73172e-10 ----------------------------------------------------------------------------------------------------- 31 Yb 1 2.412189209448612e-01 2.412189210359578e-01 9.10966e-11 1.63059e-09 * 2 -3.509308150946168e+00 -3.509308150925189e+00 2.09797e-11 1.00807e-10 3 2.161910325278245e+00 2.161910325679834e+00 4.01589e-10 1.84961e-09 * ----------------------------------------------------------------------------------------------------- 32 Og 1 -5.511538927810471e-01 -5.511538927616801e-01 1.93670e-11 1.02378e-10 2 1.670230097471804e-01 1.670230097387907e-01 8.38968e-12 6.34867e-11 3 5.443659564537443e-01 5.443659564531805e-01 5.63771e-13 1.26296e-11 ----------------------------------------------------------------------------------------------------- 33 Fe 1 1.773585999010127e+00 1.773585999007992e+00 2.13474e-12 3.05997e-11 2 5.915881580956123e-01 5.915881580945487e-01 1.06359e-12 1.02944e-10 3 1.106879522006524e+00 1.106879522003321e+00 3.20299e-12 5.01912e-11 ----------------------------------------------------------------------------------------------------- 34 Sb 1 2.502223447338418e-01 2.502223447181456e-01 1.56962e-11 4.37483e-11 2 1.402915589957138e+00 1.402915589963708e+00 6.57030e-12 9.25917e-11 3 3.731433414035996e+00 3.731433414069797e+00 3.38010e-11 7.75948e-11 ----------------------------------------------------------------------------------------------------- 35 Si 1 1.973506827901432e+00 1.973506827906244e+00 4.81171e-12 9.78306e-11 2 1.740279518904096e+00 1.740279518905477e+00 1.38090e-12 3.49534e-11 3 -9.154734105807157e-01 -9.154734106046098e-01 2.38941e-11 5.26716e-11 ----------------------------------------------------------------------------------------------------- 36 Dy 1 1.993015139612071e+00 1.993015139587800e+00 2.42704e-11 4.17694e-10 2 1.238864933965634e-01 1.238864933884429e-01 8.12050e-12 5.20967e-11 3 -7.314183063983124e-01 -7.314183063817871e-01 1.65253e-11 3.66618e-11 ----------------------------------------------------------------------------------------------------- 37 Mc 1 2.643195128089561e+00 2.643195128107948e+00 1.83866e-11 7.76035e-10 2 -1.300448360460748e-01 -1.300448361253075e-01 7.92328e-11 9.26187e-10 3 4.680264741730134e+00 4.680264741723962e+00 6.17195e-12 4.01438e-10 ----------------------------------------------------------------------------------------------------- 38 Pm 1 -1.230638764925176e+01 -1.230638764925775e+01 5.98099e-12 9.91811e-11 2 -1.260740180426974e+01 -1.260740180425463e+01 1.51115e-11 7.29496e-11 3 3.246946497868386e+00 3.246946497885846e+00 1.74598e-11 2.08742e-10 ----------------------------------------------------------------------------------------------------- 39 Ti 1 -9.036771844229035e+00 -9.036771844219153e+00 9.88187e-12 3.08766e-11 2 6.868873536519676e+00 6.868873536394029e+00 1.25647e-10 4.16509e-10 3 -3.657493643859151e+00 -3.657493643895074e+00 3.59233e-11 1.08319e-09 ----------------------------------------------------------------------------------------------------- 40 Br 1 2.739829644404574e-01 2.739829644436725e-01 3.21509e-12 1.60658e-10 2 -1.252314353455830e+00 -1.252314353413298e+00 4.25315e-11 8.61859e-11 3 -1.259045739836078e+00 -1.259045739832342e+00 3.73634e-12 1.61021e-10 ----------------------------------------------------------------------------------------------------- 41 Ir 1 2.258342297528543e+00 2.258342297535718e+00 7.17426e-12 1.80447e-10 2 2.963398147392873e+01 2.963398147393607e+01 7.33991e-12 4.91021e-11 3 -6.568383930300524e+00 -6.568383930294327e+00 6.19682e-12 9.85994e-11 ----------------------------------------------------------------------------------------------------- 42 Bk 1 -1.325455486332708e+01 -1.325455486332997e+01 2.89191e-12 7.28662e-11 2 -1.610788644667538e-01 -1.610788644619889e-01 4.76491e-12 2.80988e-10 3 -8.174303257152856e+00 -8.174303257153692e+00 8.36664e-13 9.17062e-11 ----------------------------------------------------------------------------------------------------- 43 Rn 1 1.275206751935559e-01 1.275206751760359e-01 1.75200e-11 1.76307e-10 2 2.335875100969305e-02 2.335875099568166e-02 1.40114e-11 4.09905e-11 3 -6.108818852480086e-01 -6.108818852446569e-01 3.35165e-12 3.05403e-10 ----------------------------------------------------------------------------------------------------- 44 Mo 1 5.015961943295284e+00 5.015961943324398e+00 2.91145e-11 4.52740e-11 2 3.784039546420731e+00 3.784039546425219e+00 4.48797e-12 3.06546e-11 3 -3.719846662423087e+00 -3.719846662431208e+00 8.12150e-12 4.64127e-11 ----------------------------------------------------------------------------------------------------- 45 Nb 1 1.030282701182699e+00 1.030282701203411e+00 2.07119e-11 4.95559e-11 2 -4.976758584633208e+00 -4.976758584662459e+00 2.92513e-11 1.65267e-10 3 -7.316687179849136e+00 -7.316687179826260e+00 2.28759e-11 9.87991e-10 ----------------------------------------------------------------------------------------------------- 46 C 1 -4.427821019061486e+00 -4.427821019059310e+00 2.17515e-12 1.28245e-10 2 -3.162995197315644e+00 -3.162995197314237e+00 1.40776e-12 4.46247e-11 3 1.819544874836902e+00 1.819544874824805e+00 1.20963e-11 9.08582e-11 ----------------------------------------------------------------------------------------------------- 47 Cu 1 -3.490119209845934e+00 -3.490119209864377e+00 1.84430e-11 2.77351e-11 2 -2.788415722733640e-02 -2.788415722296596e-02 4.37044e-12 4.89370e-11 3 -2.093968736404455e+00 -2.093968736409781e+00 5.32596e-12 6.15143e-11 ----------------------------------------------------------------------------------------------------- 48 K 1 1.416217638057771e+01 1.416217638057938e+01 1.66622e-12 1.20270e-10 2 2.051397614392636e+00 2.051397614407307e+00 1.46709e-11 3.55184e-10 3 2.073496217020024e+01 2.073496217021069e+01 1.04485e-11 2.10783e-11 ----------------------------------------------------------------------------------------------------- 49 C 1 7.769807925530730e-01 7.769807925332869e-01 1.97861e-11 1.55377e-11 2 -2.101727565994266e-01 -2.101727566094373e-01 1.00107e-11 1.98685e-11 3 8.180652632743837e-01 8.180652632715590e-01 2.82463e-12 2.63934e-11 ----------------------------------------------------------------------------------------------------- 50 B 1 6.861630118789275e-01 6.861630118790575e-01 1.30007e-13 2.76315e-11 2 -1.119804780560488e+00 -1.119804780560588e+00 9.99201e-14 1.57216e-11 3 8.306315938057899e-01 8.306315938124396e-01 6.64968e-12 2.45765e-11 ----------------------------------------------------------------------------------------------------- 51 P 1 -6.893341465411769e-01 -6.893341465374109e-01 3.76599e-12 1.57286e-11 2 4.886174213579930e-02 4.886174214092957e-02 5.13026e-12 4.92711e-11 3 3.157878394579381e+00 3.157878394579337e+00 4.35207e-14 1.11272e-10 ----------------------------------------------------------------------------------------------------- 52 Al 1 1.531411792174215e+00 1.531411792171288e+00 2.92655e-12 3.22693e-11 2 -2.007316946785503e+00 -2.007316946782811e+00 2.69207e-12 6.35740e-11 3 1.688772256238618e+00 1.688772256240800e+00 2.18181e-12 4.87046e-11 ----------------------------------------------------------------------------------------------------- 53 Ir 1 2.048596823667655e+00 2.048596823669719e+00 2.06368e-12 1.68989e-11 2 -1.837618105218942e+00 -1.837618105204412e+00 1.45306e-11 3.76663e-11 3 4.141287192294844e+00 4.141287192285872e+00 8.97238e-12 1.79039e-11 ----------------------------------------------------------------------------------------------------- 54 Pr 1 -1.069359424171821e+01 -1.069359424171206e+01 6.14619e-12 7.15783e-11 2 6.144226908221587e+00 6.144226908210838e+00 1.07496e-11 7.81082e-11 3 -8.945894506405820e+00 -8.945894506439535e+00 3.37153e-11 2.03872e-11 ----------------------------------------------------------------------------------------------------- 55 Mc 1 2.008956942611558e+00 2.008956942605638e+00 5.92015e-12 1.12958e-10 2 -3.048901361993060e+00 -3.048901361969417e+00 2.36433e-11 6.85922e-10 3 8.719121201141391e-01 8.719121201214385e-01 7.29938e-12 1.03430e-09 ----------------------------------------------------------------------------------------------------- 56 Cf 1 -1.634497973516567e+00 -1.634497973509352e+00 7.21490e-12 1.98390e-11 2 -2.133719024848927e+00 -2.133719024847069e+00 1.85807e-12 1.04329e-10 3 1.053606728896456e+00 1.053606728897750e+00 1.29408e-12 4.05802e-11 ----------------------------------------------------------------------------------------------------- 57 Rh 1 1.724724010643061e+01 1.724724010641989e+01 1.07185e-11 5.09139e-11 2 6.988377561394100e-01 6.988377561329916e-01 6.41842e-12 2.54783e-10 3 7.020684446541263e+00 7.020684446548925e+00 7.66232e-12 7.45679e-11 ----------------------------------------------------------------------------------------------------- 58 Nd 1 -3.577233193561329e+00 -3.577233193627868e+00 6.65388e-11 8.27707e-11 2 -1.749520703613531e+00 -1.749520703614941e+00 1.41065e-12 1.88718e-10 3 -1.324348997421704e+00 -1.324348997446211e+00 2.45071e-11 1.12295e-10 ----------------------------------------------------------------------------------------------------- 59 Mn 1 -9.370385772326960e+00 -9.370385772351391e+00 2.44302e-11 2.83222e-11 2 5.505449826371729e+00 5.505449826367418e+00 4.31122e-12 2.55666e-09 * 3 1.071901658116852e+00 1.071901658116480e+00 3.72369e-13 2.93755e-10 ----------------------------------------------------------------------------------------------------- 60 Cd 1 4.855967806958771e+00 4.855967806965743e+00 6.97220e-12 9.87743e-11 2 4.663841469365277e-01 4.663841469328210e-01 3.70670e-12 5.44810e-11 3 6.009163344265442e+00 6.009163344213279e+00 5.21627e-11 1.59986e-10 ----------------------------------------------------------------------------------------------------- 61 Og 1 2.912951610942904e-01 2.912951610905156e-01 3.77476e-12 4.68699e-11 2 7.940254286516290e-01 7.940254286690307e-01 1.74017e-11 6.72162e-11 3 -6.967343235349620e-01 -6.967343235364194e-01 1.45739e-12 5.33174e-11 ----------------------------------------------------------------------------------------------------- 62 Ts 1 -9.568496685217304e-01 -9.568496685029569e-01 1.87734e-11 1.84534e-10 2 -1.478529128493589e+00 -1.478529128491820e+00 1.76859e-12 9.05829e-11 3 2.071463759545304e+00 2.071463759518536e+00 2.67679e-11 1.20356e-10 ----------------------------------------------------------------------------------------------------- 63 Al 1 -2.843388264192070e+00 -2.843388264162232e+00 2.98384e-11 4.10090e-11 2 3.497349915050708e-01 3.497349915441539e-01 3.90832e-11 2.96169e-10 3 4.318446406647672e-01 4.318446406558301e-01 8.93713e-12 4.34530e-11 ----------------------------------------------------------------------------------------------------- 64 Dy 1 2.578305397279958e+00 2.578305397246157e+00 3.38014e-11 1.31533e-06 * 2 3.397888210903702e+01 3.397888210902283e+01 1.41895e-11 6.37887e-09 * 3 -3.762278278804407e+01 -3.762278278804789e+01 3.82272e-12 1.92514e-10 ----------------------------------------------------------------------------------------------------- 65 Ag 1 4.151712593954725e+00 4.151712593940768e+00 1.39577e-11 8.12692e-11 2 1.674306942009235e+00 1.674306942012654e+00 3.41882e-12 2.53148e-10 3 -4.690186965155937e-01 -4.690186964993150e-01 1.62788e-11 2.99622e-11 ----------------------------------------------------------------------------------------------------- 66 Zr 1 -2.887042270021576e+01 -2.887042270019732e+01 1.84386e-11 3.27891e-10 2 1.347435672268717e+01 1.347435672266753e+01 1.96358e-11 2.96705e-11 3 -5.475626330552207e+01 -5.475626330546561e+01 5.64597e-11 1.05814e-10 ----------------------------------------------------------------------------------------------------- 67 Ho 1 -2.233262247651338e+01 -2.233262247632035e+01 1.93022e-10 2.33861e-10 2 -4.389600382219130e+01 -4.389600382218319e+01 8.10729e-12 3.51793e-09 * 3 1.635466399778781e+01 1.635466399778919e+01 1.38201e-12 1.09058e-10 ----------------------------------------------------------------------------------------------------- 68 Ca 1 -2.777666356773683e+00 -2.777666356979369e+00 2.05686e-10 7.96996e-10 2 3.182453358969215e+00 3.182453358967639e+00 1.57563e-12 6.33372e-10 3 -9.547561917799445e-01 -9.547561917939245e-01 1.39799e-11 1.29154e-09 ----------------------------------------------------------------------------------------------------- 69 Cd 1 1.665659120537726e-01 1.665659121538212e-01 1.00049e-10 4.08336e-10 2 -4.904965070409077e-01 -4.904965070456804e-01 4.77263e-12 6.40468e-11 3 -8.308198583203948e-01 -8.308198583109669e-01 9.42790e-12 1.66128e-10 ----------------------------------------------------------------------------------------------------- 70 Ga 1 2.277190324861396e+00 2.277190324873103e+00 1.17075e-11 6.00621e-10 2 1.410671354378158e+00 1.410671354414495e+00 3.63372e-11 6.99828e-10 3 5.012235428178043e-01 5.012235413526197e-01 1.46518e-09 4.18137e-09 * ----------------------------------------------------------------------------------------------------- 71 Np 1 -2.927302120029067e+01 -2.927302119976641e+01 5.24253e-10 9.96597e-09 * 2 -2.983058199021821e+01 -2.983058199036462e+01 1.46407e-10 1.64969e-06 * 3 -6.114252352348910e+01 -6.114252352360411e+01 1.15008e-10 4.50285e-10 ----------------------------------------------------------------------------------------------------- 72 Fr 1 4.771381700943353e+01 4.771381700943204e+01 1.49214e-12 2.95766e-09 * 2 5.451100955449802e+01 5.451100955446584e+01 3.21734e-11 4.63984e-11 3 -1.253608373267289e+01 -1.253608373264698e+01 2.59064e-11 2.03135e-10 ----------------------------------------------------------------------------------------------------- 73 Te 1 -7.842279191889791e-01 -7.842279192105698e-01 2.15907e-11 8.03865e-11 2 3.856520713221637e+00 3.856520713212559e+00 9.07896e-12 4.47612e-10 3 2.489609024402117e+00 2.489609024373784e+00 2.83338e-11 5.05449e-11 ----------------------------------------------------------------------------------------------------- 74 Ge 1 3.313954831976549e-01 3.313954831843617e-01 1.32933e-11 5.64863e-11 2 2.550837691635352e+00 2.550837691721606e+00 8.62546e-11 4.45767e-10 3 2.874076220150206e+00 2.874076220152056e+00 1.84963e-12 3.05135e-10 ----------------------------------------------------------------------------------------------------- 75 Am 1 5.467032182058331e+00 5.467032182090379e+00 3.20481e-11 7.42029e-11 2 -3.064247556374833e+01 -3.064247556374520e+01 3.13705e-12 4.67182e-11 3 -2.931737202682226e+01 -2.931737202682510e+01 2.84572e-12 2.83624e-10 ----------------------------------------------------------------------------------------------------- 76 Pm 1 -5.608976249245730e+01 -5.608976249241864e+01 3.86677e-11 4.30092e-11 2 3.644198205793006e+01 3.644198205793978e+01 9.71312e-12 8.94076e-11 3 -9.332452025034762e+01 -9.332452025036348e+01 1.58593e-11 1.40048e-10 ----------------------------------------------------------------------------------------------------- 77 H 1 -1.986471622027267e-01 -1.986471622051577e-01 2.43100e-12 3.58165e-11 2 5.242496705397481e-01 5.242496705377920e-01 1.95610e-12 1.15853e-11 3 2.724438579597919e-01 2.724438579528560e-01 6.93590e-12 4.33492e-12 ----------------------------------------------------------------------------------------------------- 78 Li 1 -2.801658860983372e+00 -2.801658860987791e+00 4.41869e-12 1.10565e-10 2 1.329513326506888e+00 1.329513326477191e+00 2.96967e-11 2.94926e-11 3 1.144782112271058e+00 1.144782112291853e+00 2.07949e-11 1.98370e-11 ----------------------------------------------------------------------------------------------------- 79 Cn 1 -2.162049665148668e-01 -2.162049665365504e-01 2.16837e-11 4.85422e-11 2 3.611627828606537e-01 3.611627828617449e-01 1.09124e-12 3.86679e-11 3 1.144018612170079e-01 1.144018612250521e-01 8.04426e-12 7.87508e-11 ----------------------------------------------------------------------------------------------------- 80 Re 1 -1.074079096601931e+00 -1.074079096363362e+00 2.38569e-10 5.34117e-10 2 4.176814720390082e+00 4.176814720442860e+00 5.27782e-11 1.13163e-10 3 -2.346896954315761e+00 -2.346896954322244e+00 6.48326e-12 1.55024e-10 ----------------------------------------------------------------------------------------------------- 81 S 1 1.985365236579169e+00 1.985365236575776e+00 3.39284e-12 5.30425e-10 2 1.629703533353399e+00 1.629703533328831e+00 2.45679e-11 8.41691e-11 3 1.653913514671297e+00 1.653913514667088e+00 4.20863e-12 7.07630e-11 ----------------------------------------------------------------------------------------------------- 82 Sm 1 3.080877864463043e+00 3.080877864422673e+00 4.03708e-11 4.74998e-11 2 -1.179182328762679e+00 -1.179182328756326e+00 6.35247e-12 3.81717e-11 3 -4.088292077309917e-01 -4.088292077227251e-01 8.26661e-12 6.55391e-11 ----------------------------------------------------------------------------------------------------- 83 Cd 1 -1.723628144762772e+00 -1.723628144733989e+00 2.87832e-11 4.04695e-10 2 1.641474841025332e+00 1.641474841038608e+00 1.32756e-11 4.25014e-10 3 -1.330718434571152e-01 -1.330718434597111e-01 2.59590e-12 2.21604e-10 ----------------------------------------------------------------------------------------------------- 84 Lv 1 2.364505499537584e+00 2.364505499409121e+00 1.28463e-10 1.55783e-10 2 3.338454474460867e+00 3.338454474494075e+00 3.32077e-11 2.95037e-10 3 -7.288066721619150e-01 -7.288066721361031e-01 2.58119e-11 1.76399e-10 ----------------------------------------------------------------------------------------------------- 85 Cl 1 1.722158494070904e+00 1.722158494088551e+00 1.76468e-11 1.97999e-10 2 3.364672743050190e-02 3.364672742102569e-02 9.47620e-12 1.92419e-10 3 -3.299571115208841e+00 -3.299571115231716e+00 2.28746e-11 4.16311e-11 ----------------------------------------------------------------------------------------------------- 86 Ca 1 -4.527143376662916e-01 -4.527143375502672e-01 1.16024e-10 5.05929e-10 2 5.180334485097089e-01 5.180334485559711e-01 4.62622e-11 8.78748e-10 3 8.056256580417990e-01 8.056256578798425e-01 1.61956e-10 9.25664e-10 ----------------------------------------------------------------------------------------------------- 87 Hs 1 5.418273468076152e-01 5.418273468343803e-01 2.67650e-11 6.12543e-11 2 6.110506496926325e+00 6.110506496883672e+00 4.26530e-11 6.38636e-11 3 -4.105765180493123e-01 -4.105765180482910e-01 1.02129e-12 2.99464e-10 ----------------------------------------------------------------------------------------------------- 88 Au 1 2.022431929364481e+00 2.022431929551258e+00 1.86777e-10 2.98895e-09 * 2 -1.383943948354354e+00 -1.383943948353726e+00 6.28164e-13 1.58900e-10 3 -1.602008882112946e+00 -1.602008882054601e+00 5.83442e-11 7.51083e-10 ----------------------------------------------------------------------------------------------------- 89 Hs 1 -6.965152485437363e+00 -6.965152485431545e+00 5.81846e-12 1.26622e-10 2 -2.461946541608308e+00 -2.461946541580104e+00 2.82045e-11 6.65272e-11 3 8.592872037558770e+00 8.592872037547039e+00 1.17311e-11 3.13282e-10 ----------------------------------------------------------------------------------------------------- 90 At 1 -3.636901420578363e-01 -3.636901420622137e-01 4.37744e-12 3.61612e-11 2 3.510227230929827e-01 3.510227229529986e-01 1.39984e-10 1.03764e-10 3 1.383962883020042e+00 1.383962883007235e+00 1.28062e-11 1.41167e-10 ----------------------------------------------------------------------------------------------------- 91 Po 1 1.553109483939281e+00 1.553109483938854e+00 4.27658e-13 2.20105e-10 2 -2.692872458934389e+00 -2.692872458934540e+00 1.50546e-13 2.02971e-11 3 -1.796288247088135e+00 -1.796288247097604e+00 9.46931e-12 1.64548e-10 ----------------------------------------------------------------------------------------------------- 92 Ar 1 -3.588231252642342e-02 -3.588231257138506e-02 4.49616e-11 3.97897e-09 * 2 6.757662219730719e-02 6.757662219975810e-02 2.45091e-12 1.16347e-10 3 5.188789687078210e-03 5.188789643980858e-03 4.30974e-11 9.02385e-10 ----------------------------------------------------------------------------------------------------- 93 In 1 -1.153859017163150e+00 -1.153859017115384e+00 4.77656e-11 1.08596e-10 2 -9.468161372564650e-01 -9.468161372301367e-01 2.63283e-11 3.43348e-11 3 8.720815942036710e-01 8.720815941722563e-01 3.14148e-11 1.57172e-10 ----------------------------------------------------------------------------------------------------- 94 In 1 -1.383349371140375e+00 -1.383349371125578e+00 1.47964e-11 2.67629e-10 2 9.760321724782980e-01 9.760321724949976e-01 1.66996e-11 4.47438e-11 3 1.587922230990963e+00 1.587922230999451e+00 8.48877e-12 2.69275e-10 ----------------------------------------------------------------------------------------------------- 95 At 1 -3.371661228766995e+00 -3.371661228768315e+00 1.31983e-12 1.09720e-10 2 -1.768213799576874e+00 -1.768213799590129e+00 1.32550e-11 1.27238e-10 3 -1.875746602687035e-01 -1.875746602336918e-01 3.50117e-11 4.04028e-11 ----------------------------------------------------------------------------------------------------- 96 F 1 -3.607077546020246e-02 -3.607077546255472e-02 2.35226e-12 1.96662e-10 2 -1.081435755216408e+00 -1.081435755190175e+00 2.62330e-11 1.22238e-10 3 2.332036547935664e-01 2.332036547901997e-01 3.36678e-12 7.39771e-11 ----------------------------------------------------------------------------------------------------- 97 H 1 1.004073063320199e+00 1.004073063323977e+00 3.77787e-12 3.60096e-10 2 6.401684849934527e-01 6.401684850003900e-01 6.93734e-12 4.36682e-11 3 -2.699809955161692e-01 -2.699809955066972e-01 9.47198e-12 9.37200e-11 ----------------------------------------------------------------------------------------------------- 98 V 1 2.138344398701447e+00 2.138344398738593e+00 3.71467e-11 1.41346e-10 2 -2.285160965130544e+01 -2.285160965132029e+01 1.48468e-11 9.82624e-10 3 -1.073828105469345e+01 -1.073828105468814e+01 5.31308e-12 5.32659e-09 * ----------------------------------------------------------------------------------------------------- 99 Db 1 -2.159453269357406e+01 -2.159453269356280e+01 1.12514e-11 3.80993e-10 2 2.253513847203833e+00 2.253513847225813e+00 2.19802e-11 3.20178e-09 * 3 -2.283746995726424e+01 -2.283746995724688e+01 1.73515e-11 3.87566e-11 ----------------------------------------------------------------------------------------------------- 100 Au 1 3.040758135504025e+00 3.040758135506025e+00 1.99973e-12 3.40543e-10 2 1.074513364400880e-01 1.074513364610509e-01 2.09629e-11 5.80503e-10 3 1.075729586493140e+00 1.075729586509864e+00 1.67244e-11 3.87446e-11 ----------------------------------------------------------------------------------------------------- 101 Sg 1 -1.043319467153974e+01 -1.043319467150052e+01 3.92131e-11 1.36842e-10 2 -6.187354708499446e+00 -6.187354708497359e+00 2.08633e-12 8.27471e-11 3 4.974400257877852e+00 4.974400257882825e+00 4.97291e-12 7.56790e-11 ----------------------------------------------------------------------------------------------------- 102 Pr 1 -1.574888414793461e+01 -1.574888414794606e+01 1.14575e-11 1.33115e-10 2 1.766852711652752e+01 1.766852711660126e+01 7.37401e-11 5.44158e-10 3 5.154387185449937e+00 5.154387185467192e+00 1.72546e-11 4.57091e-10 ----------------------------------------------------------------------------------------------------- 103 Nb 1 -9.281773705454862e-01 -9.281773705510065e-01 5.52025e-12 2.28247e-11 2 -1.529752004905981e+00 -1.529752004926014e+00 2.00324e-11 1.75616e-10 3 -1.854958231717120e+00 -1.854958231712463e+00 4.65672e-12 2.92324e-11 ----------------------------------------------------------------------------------------------------- 104 Bi 1 1.821844636420179e+00 1.821844636445201e+00 2.50227e-11 1.49954e-09 2 -5.227049814364667e+00 -5.227049814641044e+00 2.76376e-10 5.49797e-09 * 3 -1.446635624399644e+00 -1.446635625386224e+00 9.86579e-10 2.48413e-09 * ----------------------------------------------------------------------------------------------------- 105 K 1 1.688492838424321e+01 1.688492838481729e+01 5.74079e-10 7.86204e-09 * 2 -1.441693587178347e+01 -1.441693587330453e+01 1.52107e-09 4.79469e-09 * 3 4.454905897357650e+00 4.454905896511647e+00 8.46002e-10 7.30340e-09 * ----------------------------------------------------------------------------------------------------- 106 Ds 1 -2.240162107291925e+00 -2.240162107260592e+00 3.13332e-11 1.50798e-10 2 -1.699941501251117e+00 -1.699941501238829e+00 1.22879e-11 1.36519e-10 3 -5.743269721851819e+00 -5.743269721880575e+00 2.87557e-11 2.50707e-10 ----------------------------------------------------------------------------------------------------- 107 Rh 1 1.442335569860521e+00 1.442335569807571e+00 5.29501e-11 5.64118e-11 2 1.686250346830760e+00 1.686250346754666e+00 7.60936e-11 6.56687e-10 3 6.060397368940702e-01 6.060397368939455e-01 1.24678e-13 3.11198e-11 ----------------------------------------------------------------------------------------------------- 108 Ne 1 -2.796176776158700e-02 -2.796176772639167e-02 3.51953e-11 4.81011e-11 2 2.603479004295104e-02 2.603479005215567e-02 9.20463e-12 1.75055e-11 3 -3.575931642153422e-02 -3.575931644592360e-02 2.43894e-11 8.11910e-11 ----------------------------------------------------------------------------------------------------- 109 Ga 1 -1.013033070741130e-02 -1.013033070225706e-02 5.15424e-12 5.75999e-11 2 1.240017310435178e+00 1.240017310458177e+00 2.29983e-11 2.75624e-11 3 3.986624661738973e-01 3.986624661355758e-01 3.83216e-11 1.05306e-10 ----------------------------------------------------------------------------------------------------- 110 Nd 1 -4.970802546312397e-01 -4.970802546233835e-01 7.85622e-12 5.39336e-11 2 -2.357433813402234e+00 -2.357433813383627e+00 1.86069e-11 7.23408e-11 3 -5.653986124087746e-01 -5.653986123828835e-01 2.58912e-11 5.05834e-11 ----------------------------------------------------------------------------------------------------- 111 N 1 -2.021468221366078e+00 -2.021468221363514e+00 2.56373e-12 8.32494e-11 2 2.556575462655701e+00 2.556575462660110e+00 4.40847e-12 7.47975e-11 3 -1.262648262393135e+00 -1.262648262401632e+00 8.49698e-12 2.85640e-11 ----------------------------------------------------------------------------------------------------- 112 Ta 1 5.077355644870173e+00 5.077355644751851e+00 1.18322e-10 6.16609e-11 2 -1.047009054138491e+01 -1.047009054139968e+01 1.47740e-11 5.14415e-11 3 2.096807262693942e+00 2.096807262696161e+00 2.21956e-12 1.50799e-10 ----------------------------------------------------------------------------------------------------- 113 Hf 1 -1.073110696041466e+02 -1.073110696040822e+02 6.44604e-11 1.58650e-10 2 -8.918931965595769e+01 -8.918931965592874e+01 2.89475e-11 5.30633e-11 3 -2.179722911043902e+02 -2.179722911043857e+02 4.49063e-12 7.15374e-11 ----------------------------------------------------------------------------------------------------- 114 I 1 -7.864934520534445e-02 -7.864934524864389e-02 4.32994e-11 1.93866e-10 2 -4.016781921620332e+00 -4.016781921615298e+00 5.03420e-12 4.78249e-11 3 -9.132875385433896e-01 -9.132875384858461e-01 5.75435e-11 3.40276e-10 ----------------------------------------------------------------------------------------------------- 115 Ba 1 2.302598071492246e+02 2.302598071491497e+02 7.48344e-11 7.95040e-10 2 -4.935021751466137e+01 -4.935021751453293e+01 1.28438e-10 7.57311e-10 3 6.449009032520115e+01 6.449009032514407e+01 5.70850e-11 1.42208e-10 ----------------------------------------------------------------------------------------------------- 116 Fr 1 -6.384814844337700e+01 -6.384814844350289e+01 1.25887e-10 2.42729e-10 2 2.011833684009205e+02 2.011833684009213e+02 8.24230e-13 3.42197e-10 3 4.615003068984802e+01 4.615003068981319e+01 3.48379e-11 9.78559e-11 ----------------------------------------------------------------------------------------------------- 117 Kr 1 -7.028975910803391e-02 -7.028975910807922e-02 4.53110e-14 1.91673e-11 2 -2.999095877152290e-02 -2.999095873412088e-02 3.74020e-11 1.87772e-10 3 7.349092845112379e-02 7.349092848195335e-02 3.08296e-11 7.77639e-11 ----------------------------------------------------------------------------------------------------- 118 Co 1 -5.168122260949636e-01 -5.168122261456696e-01 5.07060e-11 8.23207e-10 2 -2.531398093357931e+00 -2.531398093347677e+00 1.02549e-11 1.68950e-10 3 2.480750253307674e-01 2.480750253724430e-01 4.16756e-11 1.46085e-10 ----------------------------------------------------------------------------------------------------- 119 Tb 1 -1.799538504044457e+01 -1.799538504044396e+01 6.11067e-13 2.24777e-10 2 -1.547059139574991e+01 -1.547059139571786e+01 3.20526e-11 6.18954e-11 3 -3.480573819152711e+00 -3.480573819202476e+00 4.97651e-11 3.44187e-11 ----------------------------------------------------------------------------------------------------- 120 Lr 1 -5.465734987347330e-01 -5.465734986921157e-01 4.26174e-11 1.10871e-10 2 -2.240755226832826e+00 -2.240755226795341e+00 3.74851e-11 8.64384e-11 3 -5.871474320254977e-01 -5.871474320181981e-01 7.29961e-12 4.27497e-10 ----------------------------------------------------------------------------------------------------- 121 Ds 1 4.434012732626500e+00 4.434012732619859e+00 6.64091e-12 1.44286e-09 2 2.308009168285522e+00 2.308009168243722e+00 4.17999e-11 1.27976e-10 3 -3.353675786036817e+00 -3.353675786022782e+00 1.40354e-11 5.90408e-11 ----------------------------------------------------------------------------------------------------- 122 At 1 -4.387152673834219e-01 -4.387152673867443e-01 3.32240e-12 2.72307e-10 2 1.287765671720757e+00 1.287765671735640e+00 1.48832e-11 7.07290e-11 3 -6.870845483134078e-01 -6.870845483321421e-01 1.87342e-11 4.75373e-11 ----------------------------------------------------------------------------------------------------- 123 Cs 1 1.812693955407135e+01 1.812693955405846e+01 1.28928e-11 2.83940e-10 2 -7.449815914237945e+01 -7.449815914192226e+01 4.57192e-10 4.98886e-10 3 -3.941098038602779e+01 -3.941098038598570e+01 4.20997e-11 4.80931e-10 ----------------------------------------------------------------------------------------------------- 124 Pu 1 -2.226378562651329e+01 -2.226378562654273e+01 2.94449e-11 6.90580e-10 2 5.109674944933268e+01 5.109674944929958e+01 3.30971e-11 1.49498e-10 3 -2.839500005124866e+00 -2.839500005159605e+00 3.47393e-11 5.79562e-10 ----------------------------------------------------------------------------------------------------- 125 Sm 1 4.317170803432335e+00 4.317170803375798e+00 5.65370e-11 1.33910e-09 2 -3.555980265440814e+01 -3.555980265432132e+01 8.68141e-11 1.18966e-10 3 3.467280268364510e+01 3.467280268354713e+01 9.79696e-11 9.52127e-11 ----------------------------------------------------------------------------------------------------- 126 Ts 1 5.426367289680818e-01 5.426367289538887e-01 1.41931e-11 3.13589e-11 2 -4.040041177010125e-01 -4.040041176971161e-01 3.89644e-12 1.23982e-10 3 3.130287110834352e+00 3.130287110806402e+00 2.79501e-11 1.94825e-10 ----------------------------------------------------------------------------------------------------- 127 Am 1 -2.054972753274515e+00 -2.054972753273215e+00 1.29941e-12 2.19787e-10 2 -2.885269293972851e+00 -2.885269293914694e+00 5.81570e-11 6.05263e-11 3 -2.542279835854050e+00 -2.542279835865322e+00 1.12714e-11 1.82969e-10 ----------------------------------------------------------------------------------------------------- 128 Si 1 6.096499854390770e-01 6.096499854620233e-01 2.29463e-11 2.17632e-09 * 2 -2.468345528457683e+00 -2.468345528449591e+00 8.09264e-12 1.17146e-11 3 1.115147132377920e+00 1.115147132324710e+00 5.32108e-11 8.00530e-10 ----------------------------------------------------------------------------------------------------- 129 Bh 1 1.353275810638634e+00 1.353275810655658e+00 1.70237e-11 1.52575e-10 2 1.166116545928183e+00 1.166116545938424e+00 1.02411e-11 1.83469e-11 3 2.644729301807079e+00 2.644729301808088e+00 1.00897e-12 1.08612e-10 ----------------------------------------------------------------------------------------------------- 130 Pd 1 -3.431344665490327e+01 -3.431344665498492e+01 8.16485e-11 1.41291e-10 2 3.320654387413277e-01 3.320654388562794e-01 1.14952e-10 1.15434e-09 3 1.926748195547483e+01 1.926748195557203e+01 9.71987e-11 6.75485e-10 ----------------------------------------------------------------------------------------------------- 131 Rg 1 9.760725401707385e-01 9.760725401810831e-01 1.03446e-11 2.88541e-10 2 2.256957398478552e+00 2.256957398461326e+00 1.72258e-11 1.88045e-11 3 -2.096177579386079e+00 -2.096177579397653e+00 1.15747e-11 1.99821e-10 ----------------------------------------------------------------------------------------------------- 132 Li 1 2.528154132878823e+00 2.528154132872032e+00 6.79101e-12 1.11187e-10 2 7.479419225686381e-01 7.479419225664473e-01 2.19080e-12 1.12329e-10 3 -3.641557042612612e-01 -3.641557042679122e-01 6.65101e-12 8.49719e-11 ----------------------------------------------------------------------------------------------------- 133 Y 1 -2.805130229469128e+01 -2.805130229480672e+01 1.15442e-10 7.02205e-10 2 -2.027044856900950e+01 -2.027044856898521e+01 2.42899e-11 9.10063e-11 3 5.157348675004390e+00 5.157348674986315e+00 1.80753e-11 7.58602e-11 ----------------------------------------------------------------------------------------------------- 134 Cr 1 8.419501517794915e-01 8.419501518037952e-01 2.43037e-11 2.29134e-10 2 7.826182255544384e-01 7.826182255624590e-01 8.02058e-12 8.21773e-11 3 3.255703723992352e+00 3.255703723975547e+00 1.68057e-11 1.44432e-10 ----------------------------------------------------------------------------------------------------- 135 Bh 1 1.789358719519580e+01 1.789358719514291e+01 5.28821e-11 1.00403e-10 2 7.382266429225436e+00 7.382266429188787e+00 3.66489e-11 4.10637e-10 3 2.166230706177953e+01 2.166230706173750e+01 4.20286e-11 8.95533e-11 ----------------------------------------------------------------------------------------------------- 136 Eu 1 1.341737333025086e+01 1.341737333028811e+01 3.72538e-11 1.81975e-10 2 -3.679010935079102e+00 -3.679010935121815e+00 4.27138e-11 2.00000e-09 * 3 1.201455917871203e+01 1.201455917866352e+01 4.85105e-11 9.98142e-10 ----------------------------------------------------------------------------------------------------- 137 U 1 3.503598967075702e+01 3.503598967069802e+01 5.89964e-11 2.73040e-10 2 -1.769227488894882e+01 -1.769227488883899e+01 1.09832e-10 4.79737e-10 3 5.546169103316819e+01 5.546169103327287e+01 1.04684e-10 8.69072e-10 ----------------------------------------------------------------------------------------------------- 138 Ac 1 5.284682468009056e+01 5.284682468015233e+01 6.17746e-11 3.76446e-10 2 1.113018238269050e+01 1.113018238271990e+01 2.93969e-11 9.53834e-10 3 1.025239551517781e+02 1.025239551517849e+02 6.79279e-12 2.15337e-10 ----------------------------------------------------------------------------------------------------- 139 Fm 1 -1.969003861054415e-01 -1.969003861021111e-01 3.33039e-12 1.67251e-10 2 -3.115837968709975e+00 -3.115837968686685e+00 2.32903e-11 2.23468e-10 3 5.372618046081303e+00 5.372618046073752e+00 7.55129e-12 1.00833e-10 ----------------------------------------------------------------------------------------------------- 140 P 1 3.769479223952958e-01 3.769479221011980e-01 2.94098e-10 2.34365e-09 * 2 6.296341059746282e-01 6.296341059865185e-01 1.18903e-11 3.12698e-10 3 3.223982666471865e-01 3.223982662066907e-01 4.40496e-10 7.47956e-09 * ----------------------------------------------------------------------------------------------------- 141 Fl 1 -8.353131749570546e-01 -8.353131749530200e-01 4.03455e-12 1.22982e-10 2 2.022786148065897e+00 2.022786148071611e+00 5.71410e-12 9.48579e-11 3 -7.000442057183808e-01 -7.000442057136727e-01 4.70812e-12 2.06182e-11 ----------------------------------------------------------------------------------------------------- 142 Cm 1 -2.345041340310381e+00 -2.345041340278449e+00 3.19318e-11 1.95759e-10 2 -9.156875617158937e-01 -9.156875616986274e-01 1.72663e-11 1.62821e-09 * 3 5.059995269015296e-01 5.059995268943478e-01 7.18181e-12 1.74830e-10 ----------------------------------------------------------------------------------------------------- 143 Rf 1 -1.587377437323910e+00 -1.587377437326531e+00 2.62101e-12 2.89624e-10 2 3.325331079447156e+00 3.325331079658391e+00 2.11235e-10 1.69698e-09 * 3 8.386036240740981e-01 8.386036240624235e-01 1.16746e-11 1.53748e-10 ----------------------------------------------------------------------------------------------------- 144 Yb 1 1.061869097687051e+00 1.061869097669807e+00 1.72440e-11 6.57501e-11 2 -7.462865437601677e+00 -7.462865437561825e+00 3.98526e-11 2.49236e-10 3 1.084819172169501e+01 1.084819172167615e+01 1.88578e-11 5.18643e-11 ----------------------------------------------------------------------------------------------------- 145 Pu 1 1.926926300490612e+00 1.926926300485988e+00 4.62341e-12 4.42602e-10 2 -1.703778856008038e+00 -1.703778856035511e+00 2.74727e-11 3.22362e-10 3 3.348115426334487e+00 3.348115426341281e+00 6.79412e-12 2.13279e-10 ----------------------------------------------------------------------------------------------------- 146 Cl 1 -7.569936371212937e-01 -7.569936371293386e-01 8.04490e-12 4.97333e-11 2 1.962839851403483e+00 1.962839851384970e+00 1.85139e-11 2.25167e-10 3 -6.448247366434448e-01 -6.448247366495971e-01 6.15230e-12 7.93171e-11 ----------------------------------------------------------------------------------------------------- 147 V 1 -3.899291132646058e+00 -3.899291132722519e+00 7.64611e-11 1.30675e-10 2 3.638820115502102e+00 3.638820115505540e+00 3.43769e-12 3.59446e-10 3 -9.417323790807075e-01 -9.417323790960571e-01 1.53496e-11 3.44753e-10 ----------------------------------------------------------------------------------------------------- 148 Na 1 2.840911507937315e+00 2.840911507722939e+00 2.14376e-10 8.34549e-09 * 2 6.174589680750705e-01 6.174589679353809e-01 1.39690e-10 1.92557e-09 * 3 -5.169035971278656e-01 -5.169035973630459e-01 2.35180e-10 2.87475e-08 * ----------------------------------------------------------------------------------------------------- 149 Sn 1 1.276006365727663e+00 1.276006365716633e+00 1.10296e-11 2.22474e-10 2 8.607792980879580e+00 8.607792980858036e+00 2.15437e-11 4.12896e-11 3 6.274449441321691e+00 6.274449441312151e+00 9.53992e-12 1.38043e-09 ----------------------------------------------------------------------------------------------------- 150 Rf 1 -6.703874640951231e-01 -6.703874642151649e-01 1.20042e-10 8.20655e-10 2 -3.203141302372625e-01 -3.203141302466117e-01 9.34924e-12 3.04830e-10 3 -6.339894108895293e-01 -6.339894109507795e-01 6.12502e-11 1.88175e-10 ----------------------------------------------------------------------------------------------------- 151 Pt 1 1.061057506332792e+00 1.061057506334606e+00 1.81388e-12 2.26279e-10 2 1.395009279994130e+01 1.395009279994467e+01 3.36975e-12 3.52912e-10 3 -1.181096975681918e+01 -1.181096975678428e+01 3.49019e-11 5.40368e-11 ----------------------------------------------------------------------------------------------------- 152 Ar 1 1.754313988595644e-01 1.754313989229756e-01 6.34112e-11 5.30565e-10 2 1.718617700837039e-01 1.718617700738736e-01 9.83030e-12 8.30626e-11 3 -1.932627123696602e-02 -1.932627122426828e-02 1.26977e-11 1.44693e-10 ----------------------------------------------------------------------------------------------------- 153 Be 1 3.067240693083070e-01 3.067240693110072e-01 2.70017e-12 1.80643e-10 2 -1.125816482273549e+00 -1.125816482261928e+00 1.16211e-11 1.13651e-10 3 -7.350496463408552e-01 -7.350496463515390e-01 1.06838e-11 3.93716e-10 ----------------------------------------------------------------------------------------------------- 154 Md 1 -3.991288309559159e-01 -3.991288310946667e-01 1.38751e-10 7.25191e-10 2 -1.553873528123095e+01 -1.553873528140216e+01 1.71209e-10 2.04883e-09 * 3 -1.471006108345675e+01 -1.471006108363770e+01 1.80956e-10 1.13333e-10 ----------------------------------------------------------------------------------------------------- 155 Se 1 -7.814573467875694e-01 -7.814573467158569e-01 7.17125e-11 1.44768e-10 2 -3.109625749838967e-01 -3.109625749596498e-01 2.42469e-11 1.15635e-10 3 -1.183438503371704e+00 -1.183438503297424e+00 7.42795e-11 1.77191e-09 * ----------------------------------------------------------------------------------------------------- 156 Sc 1 -4.927506957132080e+00 -4.927506957108672e+00 2.34071e-11 2.45723e-10 2 -6.589001429559335e+00 -6.589001429633663e+00 7.43272e-11 5.81650e-09 * 3 -8.931465075616877e-01 -8.931465075572280e-01 4.45965e-12 2.57423e-09 * ----------------------------------------------------------------------------------------------------- 157 Ce 1 1.982914557399478e+01 1.982914557458615e+01 5.91371e-10 2.16535e-08 * 2 3.860141034045783e+01 3.860141034062907e+01 1.71241e-10 7.07427e-07 * 3 -1.084749768077720e+01 -1.084749768096443e+01 1.87224e-10 1.20635e-08 * ----------------------------------------------------------------------------------------------------- 158 Bi 1 -3.023154085543488e+00 -3.023154085518439e+00 2.50493e-11 9.82667e-11 2 -1.569585692262418e+00 -1.569585692257496e+00 4.92206e-12 3.24114e-09 * 3 1.605337372167572e+00 1.605337372165568e+00 2.00417e-12 1.22368e-10 ----------------------------------------------------------------------------------------------------- 159 Lv 1 3.070733400833783e+00 3.070733400788102e+00 4.56812e-11 3.36765e-10 2 -1.284936509176534e+01 -1.284936509177948e+01 1.41309e-11 5.81139e-10 3 -1.104500700063325e+01 -1.104500700065204e+01 1.87939e-11 9.73746e-11 ----------------------------------------------------------------------------------------------------- 160 O 1 6.013738908670413e-01 6.013738908745544e-01 7.51310e-12 6.06091e-11 2 -3.530041419410611e-01 -3.530041419876973e-01 4.66362e-11 6.59467e-12 3 9.007429778175351e-01 9.007429778310265e-01 1.34914e-11 9.35209e-11 ----------------------------------------------------------------------------------------------------- 161 Hf 1 3.243627334704439e+00 3.243627335022712e+00 3.18273e-10 5.76292e-10 2 -2.231504905051986e+00 -2.231504905027008e+00 2.49782e-11 3.72653e-10 3 -8.793725803879017e-01 -8.793725803863844e-01 1.51723e-12 4.14821e-10 ----------------------------------------------------------------------------------------------------- 162 Er 1 -1.579093013806746e+01 -1.579093013803358e+01 3.38805e-11 2.54877e-10 2 2.124007164092365e+01 2.124007164088043e+01 4.32188e-11 4.54428e-11 3 -2.605374957952079e-01 -2.605374958075855e-01 1.23775e-11 6.02443e-10 ----------------------------------------------------------------------------------------------------- 163 Ag 1 -2.396455576052421e+00 -2.396455576196405e+00 1.43984e-10 6.50510e-10 2 -1.532825050132008e+00 -1.532825050133128e+00 1.12022e-12 1.05349e-10 3 2.852620034615105e+00 2.852620034627571e+00 1.24656e-11 1.04581e-10 ----------------------------------------------------------------------------------------------------- 164 Os 1 3.576657831018263e+00 3.576657830958087e+00 6.01759e-11 3.02705e-10 2 -1.897424641016317e+00 -1.897424641019246e+00 2.92943e-12 1.35378e-09 3 -1.889731496607322e+00 -1.889731496656144e+00 4.88223e-11 3.80289e-10 ----------------------------------------------------------------------------------------------------- 165 Ra 1 3.840630847943827e+01 3.840630847947322e+01 3.49516e-11 1.98092e-10 2 -1.541833319923829e+01 -1.541833319922424e+01 1.40474e-11 5.26514e-10 3 2.828645014625099e+01 2.828645014623373e+01 1.72591e-11 1.38826e-10 ----------------------------------------------------------------------------------------------------- 166 Pb 1 -6.921575911412529e-01 -6.921575911826264e-01 4.13736e-11 4.05825e-10 2 -3.064861594197521e+00 -3.064861594109487e+00 8.80345e-11 2.12134e-10 3 1.334584416334999e+00 1.334584416316289e+00 1.87093e-11 5.67393e-10 ----------------------------------------------------------------------------------------------------- 167 Sg 1 -1.659125222380657e+00 -1.659125222426189e+00 4.55318e-11 2.30998e-09 * 2 1.533830148861233e+00 1.533830148705032e+00 1.56201e-10 4.70357e-10 3 8.912808567421358e-01 8.912808568303807e-01 8.82450e-11 8.18432e-10 ----------------------------------------------------------------------------------------------------- 168 Mg 1 2.466025161221062e-01 2.466025161401165e-01 1.80103e-11 9.37790e-11 2 -4.561693391784449e-01 -4.561693392045320e-01 2.60871e-11 2.27068e-10 3 2.319703850349445e-01 2.319703849646002e-01 7.03443e-11 2.85761e-10 ----------------------------------------------------------------------------------------------------- 169 Zn 1 -3.664226754941621e-01 -3.664226755043840e-01 1.02219e-11 9.80083e-11 2 9.194672398967789e-02 9.194672396587340e-02 2.38045e-11 1.58136e-08 * 3 1.297889739268097e-01 1.297889742786268e-01 3.51817e-10 2.91692e-10 ----------------------------------------------------------------------------------------------------- 170 Es 1 1.146323375275166e+00 1.146323375296635e+00 2.14686e-11 5.06073e-10 2 1.135382060157327e+00 1.135382060185921e+00 2.85947e-11 3.05671e-10 3 -1.401390143882706e+00 -1.401390143842257e+00 4.04485e-11 5.14709e-10 ----------------------------------------------------------------------------------------------------- 171 La 1 6.775510040064773e+00 6.775510040086760e+00 2.19877e-11 5.03204e-10 2 1.675333998935941e+01 1.675333998950663e+01 1.47221e-10 5.26498e-10 3 1.362317488510681e+01 1.362317488509542e+01 1.13864e-11 1.65569e-10 ----------------------------------------------------------------------------------------------------- 172 Db 1 -2.109509677238143e-01 -2.109509675769878e-01 1.46827e-10 4.72059e-09 * 2 6.149063478812413e-03 6.149063634942469e-03 1.56130e-10 1.71502e-06 * 3 -1.330383666157806e-01 -1.330383669234852e-01 3.07705e-10 3.77958e-09 * ----------------------------------------------------------------------------------------------------- 173 Nh 1 -1.014582988053805e+00 -1.014582988027076e+00 2.67295e-11 3.97623e-10 2 8.472666815357823e-01 8.472666815241046e-01 1.16778e-11 1.83970e-08 * 3 -6.074352141350376e-02 -6.074352138730314e-02 2.62006e-11 4.13572e-10 ----------------------------------------------------------------------------------------------------- 174 B 1 -1.803717879346763e+00 -1.803717879603165e+00 2.56402e-10 1.95592e-09 * 2 3.197911821695111e-01 3.197911821206452e-01 4.88660e-11 5.60538e-11 3 -1.027658966860835e+00 -1.027658966925655e+00 6.48206e-11 1.51319e-10 ----------------------------------------------------------------------------------------------------- 175 Ag 1 -2.661740025174582e+00 -2.661740025164986e+00 9.59544e-12 3.41664e-11 2 -5.324114064188720e-01 -5.324114063717524e-01 4.71195e-11 1.41774e-10 3 1.186863636414706e+00 1.186863636409120e+00 5.58531e-12 1.48326e-10 ----------------------------------------------------------------------------------------------------- 176 Ni 1 -1.570303356933403e+00 -1.570303356793721e+00 1.39682e-10 5.45405e-10 2 -8.502579008023812e-03 -8.502578987552080e-03 2.04717e-11 2.61208e-09 * 3 -3.281795538900888e-01 -3.281795539947918e-01 1.04703e-10 3.71203e-09 * ----------------------------------------------------------------------------------------------------- 177 Gd 1 -4.872653540346899e+01 -4.872653540313826e+01 3.30736e-10 6.08480e-10 2 -4.212362365739013e+01 -4.212362365730109e+01 8.90381e-11 9.65699e-11 3 1.219087360295407e+02 1.219087360296428e+02 1.02105e-10 5.12728e-11 ----------------------------------------------------------------------------------------------------- 178 As 1 -1.825967610438392e+00 -1.825967610429109e+00 9.28257e-12 1.66259e-10 2 -4.177559757574747e+00 -4.177559757581652e+00 6.90559e-12 2.05747e-11 3 -5.242622619525183e-01 -5.242622619259782e-01 2.65401e-11 1.32087e-10 ----------------------------------------------------------------------------------------------------- 179 Hg 1 -3.524525349465112e-01 -3.524525348930439e-01 5.34673e-11 5.25639e-11 2 7.112220953626557e-02 7.112220953886360e-02 2.59803e-12 2.55612e-10 3 -3.184371782440078e-01 -3.184371782159593e-01 2.80485e-11 1.65132e-10 ----------------------------------------------------------------------------------------------------- 180 Mt 1 2.202393379334537e+00 2.202393379328734e+00 5.80291e-12 3.46712e-10 2 -3.251109957499970e+00 -3.251109957495397e+00 4.57323e-12 2.67901e-11 3 -2.123167302056411e+00 -2.123167302110066e+00 5.36549e-11 8.82743e-11 ----------------------------------------------------------------------------------------------------- 181 Es 1 2.563049229120338e-01 2.563049229341736e-01 2.21398e-11 1.43906e-10 2 -1.870516744688634e-01 -1.870516744745649e-01 5.70147e-12 1.01976e-09 3 -9.195518567007952e-01 -9.195518566686174e-01 3.21778e-11 1.08190e-09 ----------------------------------------------------------------------------------------------------- 182 I 1 1.141418698758820e+00 1.141418698668196e+00 9.06235e-11 2.01273e-10 2 -3.085118424593706e+00 -3.085118424531756e+00 6.19500e-11 1.81008e-09 * 3 3.366463102491224e-01 3.366463098705937e-01 3.78529e-10 1.01141e-09 ----------------------------------------------------------------------------------------------------- 183 Ru 1 1.519961360238020e+00 1.519961360309724e+00 7.17040e-11 1.08347e-09 2 -1.286502959097227e+00 -1.286502959115283e+00 1.80564e-11 1.14478e-09 3 -2.183122175418932e+00 -2.183122175401075e+00 1.78568e-11 4.84814e-10 ----------------------------------------------------------------------------------------------------- 184 B 1 -4.605671711316013e-02 -4.605671710496363e-02 8.19651e-12 2.90728e-10 2 -9.668617716968811e-01 -9.668617717701307e-01 7.32495e-11 1.66207e-10 3 -9.639275749492818e-01 -9.639275749286318e-01 2.06500e-11 1.12361e-09 ----------------------------------------------------------------------------------------------------- 185 Ni 1 3.474853633839225e-01 3.474853633887606e-01 4.83813e-12 4.02896e-11 2 4.500646010859823e-01 4.500646010412560e-01 4.47263e-11 7.54345e-11 3 3.535528611204780e+00 3.535528611212323e+00 7.54330e-12 1.68379e-10 ----------------------------------------------------------------------------------------------------- 186 Y 1 7.657879589283818e+00 7.657879589285429e+00 1.61116e-12 3.72313e-10 2 4.646778286071400e+01 4.646778286069151e+01 2.24887e-11 5.60952e-10 3 5.122474405300652e+01 5.122474405294053e+01 6.59881e-11 1.64619e-10 ----------------------------------------------------------------------------------------------------- 187 Sc 1 -6.670896171497535e-01 -6.670896170961139e-01 5.36395e-11 7.90987e-11 2 -7.934321767183649e-01 -7.934321766993626e-01 1.90022e-11 3.66878e-10 3 5.926644918944529e-01 5.926644918810768e-01 1.33761e-11 1.54454e-10 ----------------------------------------------------------------------------------------------------- 188 Mg 1 1.935959282747901e-01 1.935959283322403e-01 5.74502e-11 2.67209e-10 2 -7.204246630795796e-01 -7.204246630797182e-01 1.38556e-13 3.01162e-10 3 -3.541141287315897e-01 -3.541141287296178e-01 1.97187e-12 2.44628e-09 * ----------------------------------------------------------------------------------------------------- 189 Pd 1 5.640394676066967e+00 5.640394676102750e+00 3.57829e-11 5.76606e-10 2 -3.524012530690617e+00 -3.524012530636919e+00 5.36984e-11 2.06927e-10 3 5.262121633350952e-01 5.262121632199007e-01 1.15195e-10 1.26140e-09 ----------------------------------------------------------------------------------------------------- 190 Re 1 -5.742845066232440e+00 -5.742845066214955e+00 1.74847e-11 1.80893e-10 2 4.942545102807328e-01 4.942545102315614e-01 4.91714e-11 9.06615e-10 3 5.241498053912409e+00 5.241498053946838e+00 3.44293e-11 4.41930e-10 ----------------------------------------------------------------------------------------------------- 191 Pt 1 -3.935872285782431e+00 -3.935872285792545e+00 1.01137e-11 5.09410e-11 2 2.815323520136194e+00 2.815323520157897e+00 2.17026e-11 8.59317e-11 3 8.570701878204715e-01 8.570701878426535e-01 2.21820e-11 9.62954e-11 ----------------------------------------------------------------------------------------------------- 192 Ge 1 4.813022214748962e-01 4.813022214792239e-01 4.32765e-12 6.89815e-11 2 -3.772609091449918e+00 -3.772609091448486e+00 1.43174e-12 2.13007e-10 3 3.065369530736523e-01 3.065369530761754e-01 2.52309e-12 2.29375e-10 ----------------------------------------------------------------------------------------------------- 193 Ca 1 -1.730530090339898e+00 -1.730530090338707e+00 1.19105e-12 5.95649e-10 2 7.029566178855535e-01 7.029566179009843e-01 1.54308e-11 6.73432e-11 3 -3.875687675504316e+00 -3.875687675531869e+00 2.75535e-11 2.93929e-11 ----------------------------------------------------------------------------------------------------- 194 Co 1 5.922771990748195e-01 5.922771990712453e-01 3.57414e-12 1.94789e-10 2 -4.786266437565613e+00 -4.786266437616605e+00 5.09912e-11 1.21423e-10 3 -6.043480324333255e+00 -6.043480324368031e+00 3.47757e-11 4.25917e-11 ----------------------------------------------------------------------------------------------------- 195 Pa 1 5.339010246621541e+00 5.339010246636170e+00 1.46292e-11 2.71610e-10 2 1.612648961675485e+00 1.612648961657110e+00 1.83742e-11 1.26680e-10 3 1.397449878554537e+00 1.397449878545784e+00 8.75322e-12 4.98384e-11 ----------------------------------------------------------------------------------------------------- 196 Sr 1 -9.993850176329323e+00 -9.993850176314579e+00 1.47438e-11 1.09916e-10 2 -6.568381926387050e+00 -6.568381926323849e+00 6.32010e-11 8.93356e-11 3 3.203991925609043e-02 3.203991926635114e-02 1.02607e-11 6.80368e-11 ----------------------------------------------------------------------------------------------------- 197 Br 1 8.792704461367408e-01 8.792704461181087e-01 1.86321e-11 3.98707e-11 2 2.423602189957438e+00 2.423602189967403e+00 9.96447e-12 5.73612e-11 3 -4.586496111801694e-01 -4.586496111483178e-01 3.18516e-11 4.07981e-11 ----------------------------------------------------------------------------------------------------- 198 Pa 1 3.942167224430966e+00 3.942167224430122e+00 8.44658e-13 4.20065e-10 2 -3.857134457682933e+01 -3.857134457681268e+01 1.66480e-11 4.43634e-10 3 -2.597579563308721e+00 -2.597579563301633e+00 7.08722e-12 8.00994e-10 ----------------------------------------------------------------------------------------------------- 199 As 1 -5.710684888238698e-01 -5.710684888073099e-01 1.65600e-11 9.09256e-11 2 3.325053836316815e+00 3.325053836273284e+00 4.35305e-11 7.60689e-11 3 -2.267918895774344e+00 -2.267918895728980e+00 4.53646e-11 1.58507e-10 ----------------------------------------------------------------------------------------------------- 200 Tc 1 1.752572349592616e+00 1.752572350118365e+00 5.25749e-10 8.57900e-09 * 2 -3.321288127462213e+00 -3.321288127375532e+00 8.66813e-11 4.69366e-09 * 3 -1.347600244084848e+00 -1.347600243063361e+00 1.02149e-09 1.25165e-08 * ----------------------------------------------------------------------------------------------------- 201 C 1 -1.770963755278368e-01 -1.770963755042898e-01 2.35470e-11 6.21452e-11 2 3.155382873419385e+00 3.155382873398268e+00 2.11169e-11 5.47948e-11 3 4.008792083872394e-01 4.008792083821565e-01 5.08293e-12 1.65674e-11 ----------------------------------------------------------------------------------------------------- 202 Ru 1 -2.681286861631627e+00 -2.681286861607730e+00 2.38973e-11 1.24514e-10 2 4.230620661858493e+00 4.230620661942781e+00 8.42872e-11 1.45087e-10 3 -4.424297201639505e+00 -4.424297201660474e+00 2.09690e-11 1.33649e-10 ----------------------------------------------------------------------------------------------------- 203 Rb 1 -1.047038862718407e+01 -1.047038862716646e+01 1.76108e-11 1.40078e-10 2 -8.933887608512672e+00 -8.933887608542573e+00 2.99014e-11 9.44757e-10 3 7.473573049197956e-01 7.473573049111689e-01 8.62665e-12 1.73348e-09 * ----------------------------------------------------------------------------------------------------- 204 Cf 1 3.467015092533885e+01 3.467015092532073e+01 1.81188e-11 6.53294e-10 2 -3.895697209548234e+01 -3.895697209547653e+01 5.80513e-12 1.18575e-10 3 6.384926872955077e+00 6.384926873004648e+00 4.95710e-11 1.81732e-10 ----------------------------------------------------------------------------------------------------- 205 Cf 1 -6.237324390972645e-01 -6.237324390979226e-01 6.58140e-13 1.29439e-10 2 -1.062372437959578e+00 -1.062372437519457e+00 4.40120e-10 3.75823e-10 3 -1.428660213486957e+00 -1.428660213469097e+00 1.78597e-11 1.55888e-10 ----------------------------------------------------------------------------------------------------- 206 Lu 1 4.600106232761476e+00 4.600106232773664e+00 1.21876e-11 5.38449e-11 2 3.860914299623411e+00 3.860914299644101e+00 2.06897e-11 2.67367e-10 3 -5.736593447459081e+00 -5.736593447456956e+00 2.12452e-12 7.78071e-11 ----------------------------------------------------------------------------------------------------- 207 Cu 1 -1.585177176770452e+00 -1.585177176767058e+00 3.39373e-12 1.06815e-10 2 1.409189541112384e+00 1.409189541166223e+00 5.38398e-11 1.94479e-10 3 -1.426543823276498e+00 -1.426543823270282e+00 6.21614e-12 9.60796e-10 ----------------------------------------------------------------------------------------------------- 208 Lu 1 4.606911737715286e+00 4.606911737704388e+00 1.08979e-11 1.41431e-09 2 9.637264163754370e+00 9.637264163722380e+00 3.19904e-11 9.61812e-10 3 3.814649580740326e+00 3.814649580449156e+00 2.91169e-10 8.68861e-10 ----------------------------------------------------------------------------------------------------- 209 Rg 1 1.039143763770832e+00 1.039143763704907e+00 6.59250e-11 2.09947e-10 2 1.012431843281874e+00 1.012431843237824e+00 4.40501e-11 2.23902e-10 3 -1.087045016292961e+00 -1.087045016298654e+00 5.69300e-12 1.58976e-10 ----------------------------------------------------------------------------------------------------- 210 No 1 3.688493137393850e+00 3.688493137409695e+00 1.58455e-11 5.53077e-10 2 -1.981837052632610e+00 -1.981837052667774e+00 3.51643e-11 5.96683e-11 3 -1.443898973250037e+01 -1.443898973251034e+01 9.96359e-12 7.73852e-11 ----------------------------------------------------------------------------------------------------- 211 Rb 1 1.787785637882356e+01 1.787785637932749e+01 5.03931e-10 1.66240e-09 * 2 -4.339382068922653e+00 -4.339382068903008e+00 1.96447e-11 7.81557e-09 * 3 1.030413167297845e+01 1.030413167349881e+01 5.20357e-10 4.34081e-10 ----------------------------------------------------------------------------------------------------- 212 Th 1 -5.716068729019552e+01 -5.716068729104902e+01 8.53504e-10 3.40984e-09 * 2 -2.239942676779794e+01 -2.239942676807643e+01 2.78483e-10 1.81763e-09 * 3 -7.772336036476789e-01 -7.772336023231508e-01 1.32453e-09 4.47228e-09 * ----------------------------------------------------------------------------------------------------- 213 Tm 1 -8.269401375157658e+00 -8.269401375165318e+00 7.65965e-12 1.16788e-10 2 1.092674246124785e+01 1.092674246129367e+01 4.58122e-11 4.98119e-10 3 -4.416363344086752e+00 -4.416363344072127e+00 1.46247e-11 2.46454e-10 ----------------------------------------------------------------------------------------------------- 214 Bk 1 -7.866860858889250e-01 -7.866860859488212e-01 5.98962e-11 6.30887e-10 2 3.617184008562147e+00 3.617184008634766e+00 7.26188e-11 3.46418e-09 * 3 -1.347999813596408e+00 -1.347999813587800e+00 8.60800e-12 5.65538e-10 ----------------------------------------------------------------------------------------------------- 215 Tb 1 -6.234222658704534e+01 -6.234222658706554e+01 2.02007e-11 1.70331e-10 2 3.634436785170794e+01 3.634436785166724e+01 4.07070e-11 2.48569e-10 3 4.294589219907819e+01 4.294589219911468e+01 3.64864e-11 3.72552e-10 ----------------------------------------------------------------------------------------------------- 216 He 1 -5.726019486110581e-03 -5.726019462698744e-03 2.34118e-11 8.64656e-11 2 8.656376651955070e-04 8.656376651621701e-04 3.33369e-14 1.72608e-10 3 -8.054412920879106e-03 -8.054412810286750e-03 1.10592e-10 7.34858e-10 ----------------------------------------------------------------------------------------------------- 217 Zr 1 3.366071783130313e+01 3.366071783130424e+01 1.10845e-12 1.53506e-09 2 8.695543964964450e+00 8.695543964961971e+00 2.47979e-12 2.85240e-09 * 3 -4.131030481560870e+01 -4.131030481563228e+01 2.35829e-11 8.65633e-10 ----------------------------------------------------------------------------------------------------- 218 Sr 1 4.861066846349208e+00 4.861066846350894e+00 1.68665e-12 2.32847e-09 * 2 2.955875700148689e+00 2.955875700427568e+00 2.78879e-10 1.46884e-09 3 2.176229075770407e-01 2.176229059199871e-01 1.65705e-09 2.09390e-08 * ----------------------------------------------------------------------------------------------------- 219 O 1 5.132764637261080e-01 5.132764637235481e-01 2.55995e-12 2.58569e-10 2 1.785841658968858e-01 1.785841658951819e-01 1.70389e-12 9.53342e-11 3 -1.442708538308892e+00 -1.442708538245295e+00 6.35976e-11 1.09076e-10 ----------------------------------------------------------------------------------------------------- 220 Tl 1 -4.728400374543332e-01 -4.728400374470190e-01 7.31420e-12 9.98575e-11 2 1.284708190737054e+00 1.284708190730127e+00 6.92735e-12 2.01002e-10 3 -2.010064627640293e+00 -2.010064627605626e+00 3.46678e-11 1.70633e-10 ----------------------------------------------------------------------------------------------------- 221 Be 1 1.281963397773559e+00 1.281963397767167e+00 6.39178e-12 1.56572e-10 2 7.153897903014172e-01 7.153897903095056e-01 8.08831e-12 3.73207e-10 3 1.904449243952530e-01 1.904449243351246e-01 6.01284e-11 3.98065e-11 ----------------------------------------------------------------------------------------------------- 222 Np 1 1.570798095136301e+01 1.570798095137937e+01 1.63620e-11 7.36211e-11 2 1.034990191126154e+01 1.034990191124613e+01 1.54046e-11 2.06652e-10 3 -1.063134429376189e+01 -1.063134429382377e+01 6.18758e-11 1.84997e-10 ----------------------------------------------------------------------------------------------------- 223 Al 1 -1.266430332214701e-01 -1.266430332170205e-01 4.44961e-12 4.25975e-10 2 -2.235478457816383e+00 -2.235478457852513e+00 3.61302e-11 5.46205e-10 3 -3.249296681534080e+00 -3.249296681540701e+00 6.62137e-12 6.67542e-11 ----------------------------------------------------------------------------------------------------- 224 Ba 1 -2.321447799762161e+01 -2.321447799762464e+01 3.03046e-12 2.99676e-09 * 2 -4.224769886482607e+00 -4.224769886483859e+00 1.25233e-12 1.17114e-10 3 2.959559127685030e+01 2.959559127685736e+01 7.05924e-12 3.82965e-10 ----------------------------------------------------------------------------------------------------- 225 Br 1 2.577339810236142e+00 2.577339810026758e+00 2.09383e-10 6.02606e-10 2 -3.656694392579777e+00 -3.656694392592695e+00 1.29172e-11 2.89962e-10 3 -3.451148678334740e+00 -3.451148678280913e+00 5.38272e-11 4.77915e-11 ----------------------------------------------------------------------------------------------------- 226 Ar 1 1.937025956815405e-02 1.937025958801287e-02 1.98588e-11 8.06030e-11 2 -1.301110624055632e-01 -1.301110624149202e-01 9.35699e-12 1.84241e-10 3 5.969010544618034e-02 5.969010546658499e-02 2.04047e-11 1.46300e-10 ----------------------------------------------------------------------------------------------------- 227 La 1 4.940377156397587e+01 4.940377156399320e+01 1.73230e-11 1.81863e-10 2 3.834880808887310e+01 3.834880808886087e+01 1.22284e-11 7.64118e-11 3 5.685003930394507e+00 5.685003930409064e+00 1.45572e-11 5.14139e-10 ----------------------------------------------------------------------------------------------------- 228 Cs 1 -3.792756789013974e+00 -3.792756789061087e+00 4.71130e-11 1.26433e-10 2 8.080954448034975e+00 8.080954448010329e+00 2.46452e-11 1.98028e-10 3 2.212172268461237e+00 2.212172268436440e+00 2.47962e-11 2.32604e-10 ----------------------------------------------------------------------------------------------------- 229 Tc 1 4.229309107167112e+00 4.229309107181800e+00 1.46878e-11 2.25759e-10 2 -6.529183639382733e-01 -6.529183639383292e-01 5.59552e-14 2.05645e-10 3 -1.509925640711943e+00 -1.509925640704274e+00 7.66942e-12 2.94769e-11 ----------------------------------------------------------------------------------------------------- 230 Md 1 -1.620631964995332e-01 -1.620631965501325e-01 5.05992e-11 5.55711e-10 2 -7.601652522434935e-01 -7.601652522186239e-01 2.48697e-11 2.03488e-10 3 -1.119135918999475e+00 -1.119135918750799e+00 2.48676e-10 1.79950e-09 * ----------------------------------------------------------------------------------------------------- 231 W 1 -7.458460058851558e-01 -7.458460058075502e-01 7.76056e-11 8.14430e-10 2 -1.255659861333184e+00 -1.255659861339919e+00 6.73572e-12 2.85279e-09 * 3 -6.733451896483771e+00 -6.733451896583445e+00 9.96740e-11 2.77277e-09 * ----------------------------------------------------------------------------------------------------- 232 S 1 4.513796708552740e-01 4.513796706934556e-01 1.61818e-10 5.10927e-10 2 -2.618073467861072e+00 -2.618073467936975e+00 7.59028e-11 7.30056e-11 3 -2.164164945692243e+00 -2.164164945683284e+00 8.95861e-12 1.50536e-10 ----------------------------------------------------------------------------------------------------- 233 Be 1 -4.951910075185513e-01 -4.951910075471256e-01 2.85743e-11 4.32304e-10 2 -2.827687566189798e-01 -2.827687566443328e-01 2.53530e-11 6.23228e-11 3 -4.060443351145686e-01 -4.060443351117573e-01 2.81131e-12 1.52494e-10 ----------------------------------------------------------------------------------------------------- 234 Am 1 8.814877985372995e+00 8.814877985382873e+00 9.87832e-12 3.87944e-10 2 -4.997741721178267e-01 -4.997741721201130e-01 2.28628e-12 1.47544e-09 3 -8.478174716011537e+00 -8.478174715916500e+00 9.50369e-11 2.56520e-10 ----------------------------------------------------------------------------------------------------- 235 Cr 1 -5.807166103716223e-01 -5.807166103955903e-01 2.39680e-11 1.50054e-10 2 5.981296407483944e-01 5.981296407404217e-01 7.97262e-12 1.55451e-10 3 -2.576360339742671e+00 -2.576360339714076e+00 2.85945e-11 2.70536e-10 ----------------------------------------------------------------------------------------------------- 236 Pb 1 -1.111357336688519e+01 -1.111357336684650e+01 3.86908e-11 4.55323e-10 2 -3.460748087557691e+00 -3.460748087402225e+00 1.55465e-10 5.47592e-10 3 8.229780985107469e+00 8.229780985125428e+00 1.79590e-11 2.58364e-10 ----------------------------------------------------------------------------------------------------- 237 Sn 1 -4.995308439586290e-01 -4.995308439231113e-01 3.55177e-11 2.47874e-10 2 6.335619531397502e+00 6.335619531824721e+00 4.27218e-10 9.45753e-10 3 -7.656924675339249e+00 -7.656924675354355e+00 1.51061e-11 1.43967e-10 ----------------------------------------------------------------------------------------------------- 238 Sb 1 -2.312945749606143e+00 -2.312945749593103e+00 1.30398e-11 2.27339e-10 2 8.462956631798759e-01 8.462956632164051e-01 3.65292e-11 1.81889e-10 3 -3.430377181708553e-01 -3.430377181464128e-01 2.44426e-11 1.09446e-10 ----------------------------------------------------------------------------------------------------- 239 Fe 1 6.710674328475398e-02 6.710674323677671e-02 4.79773e-11 1.61216e-10 2 1.043345214096741e+00 1.043345214080996e+00 1.57452e-11 2.08079e-10 3 -2.702262006309589e+00 -2.702262006245375e+00 6.42149e-11 1.12736e-10 ----------------------------------------------------------------------------------------------------- 240 Xe 1 -4.004609741489214e-02 -4.004609741964872e-02 4.75658e-12 1.60497e-11 2 -1.669494984244276e-01 -1.669494984097739e-01 1.46537e-11 2.27459e-10 3 -3.202510008779387e-01 -3.202510008368338e-01 4.11049e-11 1.19633e-10 ----------------------------------------------------------------------------------------------------- 241 Po 1 7.548391509328743e-01 7.548391509245829e-01 8.29148e-12 3.03293e-11 2 1.442543717658767e+00 1.442543717661064e+00 2.29727e-12 2.34178e-10 3 -1.556167603945137e+00 -1.556167603976726e+00 3.15896e-11 1.06442e-10 ----------------------------------------------------------------------------------------------------- 242 Rn 1 -8.809995699196810e-02 -8.809995689784310e-02 9.41250e-11 2.09475e-09 * 2 -3.483418790901895e-01 -3.483418791549265e-01 6.47370e-11 4.51447e-10 3 2.549842136793761e-01 2.549842136827654e-01 3.38923e-12 6.14105e-11 ----------------------------------------------------------------------------------------------------- 243 As 1 4.914246979483375e-01 4.914246979493970e-01 1.05954e-12 8.29766e-11 2 7.352737781540577e-01 7.352737781477856e-01 6.27209e-12 3.93847e-11 3 -1.531159728221852e+00 -1.531159728226685e+00 4.83280e-12 9.12508e-11 ----------------------------------------------------------------------------------------------------- 244 Se 1 1.698497415934864e+00 1.698497415966316e+00 3.14515e-11 9.06946e-11 2 -2.567936338986964e+00 -2.567936338981151e+00 5.81268e-12 7.52047e-11 3 -1.778742008864420e+00 -1.778742008829429e+00 3.49909e-11 7.32430e-11 ----------------------------------------------------------------------------------------------------- 245 Zn 1 3.052492859464479e-01 3.052492859669546e-01 2.05067e-11 1.27084e-09 2 3.909572238781170e-02 3.909572246934109e-02 8.15294e-11 1.32870e-09 3 3.204368706408163e-01 3.204368706284871e-01 1.23292e-11 5.86940e-10 ----------------------------------------------------------------------------------------------------- 246 U 1 -1.091431009335428e+00 -1.091431009335473e+00 4.52971e-14 1.98915e-10 2 -1.808737384466150e+00 -1.808737384479588e+00 1.34388e-11 1.24664e-10 3 1.368063852112881e-01 1.368063852267186e-01 1.54305e-11 4.30198e-11 ----------------------------------------------------------------------------------------------------- 247 F 1 2.216929001972630e-01 2.216929001645137e-01 3.27492e-11 1.56187e-10 2 4.241339220415449e-01 4.241339220835461e-01 4.20011e-11 2.68435e-10 3 -7.603562381557347e-01 -7.603562381450699e-01 1.06648e-11 5.10622e-11 ----------------------------------------------------------------------------------------------------- 248 Mt 1 -8.320771202486790e-01 -8.320771202411567e-01 7.52232e-12 2.33244e-10 2 -2.372520201201306e+00 -2.372520201201110e+00 1.95843e-13 6.27593e-10 3 -1.393083035807708e+00 -1.393083035789156e+00 1.85527e-11 3.17594e-10 ----------------------------------------------------------------------------------------------------- 249 No 1 -5.190905137887242e-01 -5.190905137688565e-01 1.98677e-11 1.40591e-10 2 1.072792261325611e-01 1.072792261225177e-01 1.00434e-11 1.01698e-09 3 -1.326861856667620e+00 -1.326861856648947e+00 1.86724e-11 7.10936e-10 ----------------------------------------------------------------------------------------------------- 250 Lr 1 1.755194772468546e+00 1.755194772453696e+00 1.48497e-11 3.00819e-10 2 -2.973122137890550e+00 -2.973122137876459e+00 1.40910e-11 4.89342e-12 3 -1.410646879549244e-01 -1.410646879423745e-01 1.25499e-11 2.12698e-10 ----------------------------------------------------------------------------------------------------- 251 Gd 1 1.540036280928596e+01 1.540036280929620e+01 1.02442e-11 5.68081e-10 2 -1.106863760848423e+01 -1.106863760847119e+01 1.30420e-11 3.92362e-09 * 3 -9.540854470007945e-01 -9.540854470068477e-01 6.05327e-12 5.74348e-11 ----------------------------------------------------------------------------------------------------- 252 Tl 1 -1.177227668457946e+01 -1.177227668457826e+01 1.19194e-12 2.45564e-11 2 1.326499954221722e+01 1.326499954220846e+01 8.76454e-12 9.72058e-11 3 -1.688685553686816e+00 -1.688685553690808e+00 3.99192e-12 1.11106e-10 ----------------------------------------------------------------------------------------------------- 253 Nh 1 3.591606000631689e-01 3.591606000645242e-01 1.35525e-12 9.72910e-11 2 1.517958510682375e+00 1.517958510676277e+00 6.09801e-12 2.52713e-11 3 -3.202859761096326e-01 -3.202859761161296e-01 6.49697e-12 6.67411e-11 ----------------------------------------------------------------------------------------------------- 254 Ta 1 -1.045706907543145e+00 -1.045706907534256e+00 8.88956e-12 4.78260e-11 2 -6.037320152433867e+00 -6.037320152440414e+00 6.54765e-12 2.27495e-10 3 -5.856941093996972e+00 -5.856941093987608e+00 9.36407e-12 2.00623e-10 ----------------------------------------------------------------------------------------------------- 255 Te 1 -2.241279485666356e+00 -2.241279485665734e+00 6.21281e-13 1.08873e-10 2 1.475865427333153e+00 1.475865427367160e+00 3.40068e-11 7.40521e-11 3 -4.034020907523763e+00 -4.034020907496199e+00 2.75637e-11 3.71141e-10 ----------------------------------------------------------------------------------------------------- 256 Cm 1 -2.856132150993847e+00 -2.856132150977501e+00 1.63465e-11 1.32967e-10 2 -2.490393461433309e+00 -2.490393461430204e+00 3.10463e-12 1.03615e-11 3 3.955845188027002e-01 3.955845188056796e-01 2.97939e-12 3.22395e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 1.88556e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.47634e-07 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 5.47634e-07 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.