Generated using Fritz-Haber code Author: unknown Generation date: as well mercury, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 1 The Pseudo was generated with a Scalar-Relativistic Calculation nl pn l occ Rcut Rcut US E pseu 6s 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 6p 0 1 0.00 0.00000000000 0.00000000000 0.00000000000 5d 0 2 10.00 0.00000000000 0.00000000000 0.00000000000 5f 0 3 0.00 0.00000000000 0.00000000000 0.00000000000 0 Version Number Hg Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 12.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 3 Max angular momentum component 567 Number of points in mesh 4 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 6s 0 2.00 6p 1 0.00 5d 2 10.00 5f 3 0.00 7.81250000000E-05 8.00546875000E-05 8.20320382812E-05 8.40582296268E-05 8.61344678986E-05 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0.00000000000E+00 3 Number of nonzero Dij 1 1 -4.48504941568E+00 2 2 -1.69853010743E-01 3 3 -1.05907055254E+00 6s 0 2.00 Wavefunction 1.07033598791E-05 1.09677328681E-05 1.12386358700E-05 1.15162301760E-05 1.18006810640E-05 1.20921578893E-05 1.23908341924E-05 1.26968878005E-05 1.30105009330E-05 1.33318603102E-05 1.36611572644E-05 1.39985878537E-05 1.43443529790E-05 1.46986585032E-05 1.50617153744E-05 1.54337397507E-05 1.58149531297E-05 1.62055824796E-05 1.66058603751E-05 1.70160251352E-05 1.74363209655E-05 1.78669981035E-05 1.83083129676E-05 1.87605283097E-05 1.92239133715E-05 1.96987440453E-05 2.01853030377E-05 2.06838800383E-05 2.11947718919E-05 2.17182827755E-05 2.22547243792E-05 2.28044160919E-05 2.33676851914E-05 2.39448670392E-05 2.45363052804E-05 2.51423520480E-05 2.57633681726E-05 2.63997233977E-05 2.70517965990E-05 2.77199760108E-05 2.84046594567E-05 2.91062545865E-05 2.98251791189E-05 3.05618610905E-05 3.13167391102E-05 3.20902626207E-05 3.28828921658E-05 3.36950996650E-05 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1.95044807138E-13 8.96206552577E-14 4.03782403403E-14 1.78256419023E-14 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6p 1 0.00 Wavefunction 6.46678389891E-10 6.79018834371E-10 7.12976627389E-10 7.48632652693E-10 7.86071844524E-10 8.25383374030E-10 8.66660876945E-10 9.10002671802E-10 9.55511994043E-10 1.00329724192E-09 1.05347223471E-09 1.10615648377E-09 1.16147547726E-09 1.21956097900E-09 1.28055134235E-09 1.34459183971E-09 1.41183500859E-09 1.48244101490E-09 1.55657803446E-09 1.63442265360E-09 1.71616028974E-09 1.80198563302E-09 1.89210311009E-09 1.98672737098E-09 2.08608380038E-09 2.19040905451E-09 2.29995162477E-09 2.41497242965E-09 2.53574543621E-09 2.66255831261E-09 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9.79486393353E-02 8.82615924549E-02 7.92370263297E-02 7.08656487311E-02 6.31338140845E-02 5.60239467939E-02 4.95149971910E-02 4.35829200061E-02 3.82011652439E-02 3.33411716402E-02 2.89728534195E-02 2.50650718439E-02 2.15860839822E-02 1.85039621987E-02 1.57869790149E-02 1.34039531975E-02 1.13245541267E-02 9.51956267664E-03 7.96108795569E-03 6.62274028352E-03 5.47976171314E-03 4.50911620971E-03 3.68954227436E-03 3.00157133850E-03 2.42751565262E-03 1.95142965499E-03 1.55904893786E-03 1.23771093926E-03 9.76261391769E-04 7.64950368666E-04 5.95321499384E-04 4.60097596322E-04 3.53065561318E-04 2.68963038362E-04 2.03368865438E-04 1.52598966706E-04 1.13608929106E-04 8.39041354262E-05 6.14579870405E-05 4.46384501522E-05 3.21429029213E-05 2.29410503416E-05 1.62255029788E-05 1.13695118875E-05 7.89118755714E-06 5.42371818153E-06 3.69064634767E-06 2.48571101238E-06 1.65664884637E-06 1.09226453140E-06 7.12239040601E-07 4.59202619003E-07 2.92644644016E-07 1.84292774771E-07 1.14651085491E-07 7.04396946360E-08 4.27257860660E-08 2.55773946421E-08 1.51068146523E-08 8.80020550733E-09 5.05434810364E-09 2.86111316020E-09 1.59567154392E-09 8.76450409191E-10 4.73935263325E-10 2.52200810312E-10 1.32017962176E-10 6.79512106272E-11 3.43757831273E-11 1.70847152867E-11 8.33807699987E-12 3.99415509821E-12 1.87705542288E-12 8.64985732030E-13 3.90661914479E-13 1.72833526303E-13 7.48613954135E-14 3.17287248527E-14 1.31512554259E-14 5.32782562031E-15 2.10834790300E-15 8.14475805491E-16 3.06961848772E-16 1.12792592727E-16 4.03809687570E-17 1.40760693623E-17 4.77385016432E-18 1.57426133800E-18 5.03704737395E-19 1.55811486068E-19 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 5d 2 10.00 Wavefunction 1.19708271151E-12 1.28799556412E-12 1.38581282415E-12 1.49105884918E-12 1.60429790252E-12 1.72613694134E-12 1.85722909377E-12 1.99827709138E-12 2.15003703477E-12 2.31332244688E-12 2.48900863397E-12 2.67803737779E-12 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