Generated using Vanderbilt code, version 7 3 4 Author: Paolo Giannozzi, using CAMPOS data Generation date: 27 10 2003 rinner=1.1, rpcor=1.2 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.37234902795E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 9.50 10.00000000000 1.90000000000 -0.66202667810 6S 6 0 1.00 10.00000000000 2.26000000000 -0.51731615728 6P 6 1 0.50 10.00000000000 2.37234902795 -0.11072204147 0 Version Number Au Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -101.55907222778 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 985 Number of points in mesh 3 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 9.50 6S 0 1.00 6P 1 0.50 0.00000000000E+00 1.93992273245E-07 3.91244844727E-07 5.91812508095E-07 7.95750977878E-07 1.00311690496E-06 1.21396789233E-06 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1.84477747234E-10 1.93883315633E-10 2.03784557495E-10 2.14185583429E-10 2.25146014336E-10 2.36665763055E-10 2.48780668297E-10 2.61530616853E-10 2.74935721003E-10 2.89046938533E-10 3.03882923212E-10 3.19486533858E-10 3.35911946589E-10 3.53179152869E-10 3.71346452756E-10 3.90464959739E-10 4.10551443849E-10 4.31709636134E-10 4.53953191250E-10 4.77349918913E-10 5.01960904755E-10 5.27842485821E-10 5.55096785827E-10 5.83728337663E-10 6.13862745920E-10 6.45558346815E-10 6.78903779318E-10 7.13969734824E-10 7.50852074352E-10 7.89663574070E-10 8.30473454556E-10 8.73401736094E-10 9.18556968215E-10 9.66049041692E-10 1.01602599176E-09 1.06856058399E-09 1.12381842788E-09 1.18197545723E-09 1.24311833460E-09 1.30743987239E-09 1.37507431622E-09 1.44622676312E-09 1.52107260459E-09 1.59978170417E-09 1.68257240504E-09 1.76964833136E-09 1.86123406435E-09 1.95755055465E-09 2.05887364752E-09 2.16541284052E-09 2.27748988355E-09 2.39536288479E-09 2.51932176600E-09 2.64969573758E-09 2.78682263848E-09 2.93104908236E-09 3.08269816175E-09 3.24223435189E-09 3.40999154708E-09 3.58644235187E-09 3.77200429150E-09 3.96713257823E-09 4.17238690459E-09 4.38822286406E-09 4.61523483325E-09 4.85395204854E-09 5.10502111322E-09 5.36903708264E-09 5.64672756694E-09 5.93871140655E-09 6.24582811692E-09 6.56875564138E-09 6.90841032861E-09 7.26551491884E-09 7.64119038269E-09 8.03609243183E-09 8.45153085362E-09 8.88829366777E-09 9.34766305333E-09 9.83072198558E-09 1.03387091002E-08 1.08728623168E-08 1.14346310789E-08 1.20253644483E-08 1.26465054272E-08 1.32997697041E-08 1.39866558542E-08 1.47090094640E-08 1.54685910330E-08 1.62672969442E-08 1.71072373176E-08 1.79904679949E-08 1.89191678278E-08 1.98958064069E-08 2.09227259123E-08 2.20025886698E-08 2.31381257376E-08 2.43320966817E-08 2.55876129858E-08 2.69079090605E-08 2.82960141067E-08 2.97558599171E-08 3.12907147028E-08 3.29047033310E-08 3.46018029806E-08 3.63863115868E-08 3.82626435839E-08 4.02356697699E-08 4.23102368778E-08 4.44916486180E-08 4.67852787637E-08 4.91971195155E-08 5.17329249859E-08 5.43994193312E-08 5.72030409920E-08 6.01510489106E-08 6.32506264293E-08 6.65098888744E-08 6.99366689470E-08 7.35399563072E-08 7.73284825852E-08 8.13119476977E-08 8.55004721322E-08 8.99042783387E-08 9.45347282446E-08 9.94033996756E-08 1.04522304387E-07 1.09904667370E-07 1.15563774251E-07 1.21513916995E-07 1.27769998856E-07 1.34347866339E-07 1.41263886720E-07 1.48535558720E-07 1.56181154490E-07 1.64219662744E-07 1.72671643898E-07 1.81557915529E-07 1.90901172192E-07 2.00724655387E-07 2.11053030208E-07 2.21912363926E-07 2.33329770828E-07 2.45334013896E-07 2.57955169963E-07 2.71225039250E-07 2.85176702294E-07 2.99845526611E-07 3.15267779058E-07 3.31482855517E-07 3.48530826710E-07 3.66454898411E-07 3.85299820447E-07 4.05112868433E-07 4.25943852122E-07 4.47845148917E-07 4.70871214915E-07 4.95080595265E-07 5.20533022976E-07 5.47293284202E-07 5.75427774008E-07 6.05007764947E-07 6.36106447057E-07 6.68803032106E-07 7.03178239617E-07 7.39319394800E-07 7.77316200955E-07 8.17264480117E-07 8.59264226319E-07 9.03420740292E-07 9.49844593831E-07 9.98652335562E-07 1.04996609451E-06 1.10391486428E-06 1.16063325474E-06 1.22026393076E-06 1.28295621092E-06 1.34886701896E-06 1.41816177244E-06 1.49101384081E-06 1.56760584264E-06 1.64812995898E-06 1.73278763492E-06 1.82179113958E-06 1.91536267609E-06 2.01373851212E-06 2.11716274989E-06 2.22589658742E-06 2.34021048041E-06 2.46039215644E-06 2.58674217803E-06 2.71957695205E-06 2.85922870470E-06 3.00604822889E-06 3.16040195987E-06 3.32267750326E-06 3.49328051428E-06 3.67263850452E-06 3.86120021056E-06 4.05943816204E-06 4.26784822094E-06 4.48695276684E-06 4.71729958301E-06 4.95946586746E-06 5.21405768587E-06 5.48171211417E-06 5.76309893820E-06 6.05892373359E-06 6.36992489748E-06 6.69688250132E-06 7.04061369576E-06 7.40197955399E-06 7.78188346644E-06 8.18127732922E-06 8.60115910254E-06 9.04258039556E-06 9.50664530644E-06 9.99451515397E-06 1.05074098776E-05 1.10466137859E-05 1.16134743935E-05 1.22094103782E-05 1.28359132032E-05 1.34945487359E-05 1.41869643311E-05 1.49148931910E-05 1.56801541814E-05 1.64846621938E-05 1.73304288607E-05 1.82195691692E-05 1.91543055084E-05 2.01369766413E-05 2.11700391441E-05 2.22560736703E-05 2.33977989910E-05 2.45980659633E-05 2.58598768637E-05 2.71863850630E-05 2.85809060425E-05 3.00469246363E-05 3.15881070165E-05 3.32083005285E-05 3.49115580475E-05 3.67021320788E-05 3.85844993863E-05 4.05633600500E-05 4.26436598407E-05 4.48305939994E-05 4.71296258695E-05 4.95464974590E-05 5.20872451325E-05 5.47582129592E-05 5.75660720785E-05 6.05178317382E-05 6.36208635989E-05 6.68829112758E-05 7.03121205944E-05 7.39170501434E-05 7.77066959927E-05 8.16905163482E-05 8.58784520219E-05 9.02809516352E-05 9.49089995003E-05 9.97741398764E-05 1.04888507061E-04 1.10264857903E-04 1.15916596396E-04 1.21857818500E-04 1.28103333564E-04 1.34668708881E-04 1.41570311958E-04 1.48825339750E-04 1.56451869271E-04 1.64468903328E-04 1.72896412115E-04 1.81755382738E-04 1.91067880673E-04 2.00857088528E-04 2.11147377338E-04 2.21964361106E-04 2.33334953990E-04 2.45287451515E-04 2.57851585706E-04 2.71058601418E-04 2.84941343255E-04 2.99534325343E-04 3.14873814343E-04 3.30997935721E-04 3.47946740906E-04 3.65762334489E-04 3.84488953119E-04 4.04173085442E-04 4.24863590491E-04 4.46611801933E-04 4.69471672786E-04 4.93499883250E-04 5.18756012320E-04 5.45302642772E-04 5.73205552786E-04 6.02533841887E-04 6.33360133556E-04 6.65760706318E-04 6.99815743186E-04 7.35609446449E-04 7.73230319495E-04 8.12771327242E-04 8.54330133577E-04 8.98009366186E-04 9.43916812162E-04 9.92165725287E-04 1.04287507239E-03 1.09616982282E-03 1.15218125183E-03 1.21104726176E-03 1.27291268732E-03 1.33792967739E-03 1.40625802206E-03 1.47806555872E-03 1.55352855325E-03 1.63283213577E-03 1.71617071683E-03 1.80374846389E-03 1.89577978537E-03 1.99248980323E-03 2.09411493503E-03 2.20090338529E-03 2.31311579163E-03 2.43102576132E-03 2.55492057443E-03 2.68510180432E-03 2.82188602735E-03 2.96560557002E-03 3.11660924237E-03 3.27526316502E-03 3.44195158866E-03 3.61707778861E-03 3.80106493707E-03 3.99435712914E-03 4.19742031140E-03 4.41074339306E-03 4.63483927130E-03 4.87024604804E-03 5.11752815879E-03 5.37727766863E-03 5.65011551716E-03 5.93669296507E-03 6.23769288618E-03 6.55383140600E-03 6.88585925284E-03 7.23456357036E-03 7.60076941650E-03 7.98534161777E-03 8.38918655734E-03 8.81325404373E-03 9.25853934008E-03 9.72608512659E-03 1.02169837406E-02 1.07323792752E-02 1.12734699997E-02 1.18415106231E-02 1.24378149134E-02 1.30637581204E-02 1.37207797830E-02 1.44103863807E-02 1.51341542657E-02 1.58937325836E-02 1.66908463290E-02 1.75272995721E-02 1.84049785762E-02 1.93258553505E-02 2.02919909314E-02 2.13055390931E-02 2.23687499204E-02 2.34839736151E-02 2.46536643667E-02 2.58803842823E-02 2.71668074468E-02 2.85157240947E-02 2.99300447378E-02 3.14128045865E-02 3.29671677929E-02 3.45964319574E-02 3.63040325725E-02 3.80935475185E-02 3.99687017035E-02 4.19333714603E-02 4.39915893106E-02 4.61475482937E-02 4.84056066721E-02 5.07702921999E-02 5.32463066159E-02 5.58385297717E-02 5.85520238451E-02 6.13920371968E-02 6.43640080679E-02 6.74735681271E-02 7.07265455551E-02 7.41289679000E-02 7.76870644851E-02 8.14072684399E-02 8.52962180003E-02 8.93607576503E-02 9.36079379590E-02 9.80450154589E-02 1.02679450965E-01 1.07518907597E-01 1.12571247228E-01 1.17844526422E-01 1.23346990471E-01 1.29087066778E-01 1.35073356116E-01 1.41314622708E-01 1.47819782410E-01 1.54597888874E-01 1.61658117741E-01 1.69009748544E-01 1.76662144207E-01 1.84624727774E-01 1.92906956463E-01 2.01518292554E-01 2.10468171192E-01 2.19765964324E-01 2.29420941427E-01 2.39442225777E-01 2.49838746811E-01 2.60619187888E-01 2.71791929403E-01 2.83364986774E-01 2.95345943221E-01 3.07741877385E-01 3.20559284307E-01 3.33803991647E-01 3.47481068317E-01 3.61594727752E-01 3.76148223708E-01 3.91143739755E-01 4.06582271068E-01 4.22463499855E-01 4.38785662713E-01 4.55545411117E-01 4.72737664355E-01 4.90355455211E-01 5.08389768359E-01 5.26829371612E-01 5.45660640534E-01 5.64867376384E-01 5.84430617705E-01 6.04328446838E-01 6.24535790672E-01 6.45024217526E-01 6.65761730175E-01 6.86712556391E-01 7.07836937377E-01 7.29090916367E-01 7.50426127229E-01 7.71789585412E-01 7.93123482535E-01 8.14364985646E-01 8.35446043420E-01 8.56293200733E-01 8.76827422910E-01 8.96963932648E-01 9.16612059664E-01 9.35675106720E-01 9.54050232081E-01 9.71628351605E-01 9.88294060714E-01 1.00392557920E+00 1.01839471912E+00 1.03156687785E+00 1.04330105840E+00 1.05344991640E+00 1.06185983821E+00 1.06837104978E+00 1.07281776014E+00 1.07502834249E+00 1.07482555744E+00 1.07202682476E+00 1.06644455214E+00 1.05788653296E+00 1.04615642809E+00 1.03105435324E+00 1.01237759797E+00 9.89921512307E-01 9.63480604678E-01 9.32849906674E-01 8.97826675452E-01 8.58212515633E-01 8.13816026115E-01 7.64456090565E-01 7.09965956194E-01 6.50198264227E-01 5.85031218999E-01 5.14376101745E-01 4.38186350865E-01 3.56468440857E-01 2.69294787796E-01 1.76818890712E-01 7.92928748823E-02 -2.29124761046E-02 -1.29285234004E-01 -2.39147604236E-01 -3.51629449010E-01 -4.65640894001E-01 -5.79845339678E-01 -6.92634826202E-01 -8.02110501491E-01 -9.06071932664E-01 -1.00202020080E+00 -1.08718109878E+00 -1.15855629170E+00 -1.21301185375E+00 -1.24741499146E+00 -1.25883059660E+00 -1.24478897916E+00 -1.20363372189E+00 -1.13495263466E+00 -1.04008303959E+00 -9.22661813142E-01 -7.89155989046E-01 -6.49254374468E-01 -5.15914807670E-01 -4.04731548461E-01 -3.32093037929E-01 -3.11320597803E-01 -3.45521656508E-01 -4.15736362134E-01 -4.57910820208E-01 -3.63781798636E-01 -2.21104569736E-01 -1.05923769886E-01 -1.59173059032E-02 4.78610703996E-02 8.63271190792E-02 1.01805864258E-01 9.82740106003E-02 8.10257560670E-02 5.65058323690E-02 3.14500728350E-02 1.19961451096E-02 1.82279426568E-03 -8.19107576262E-05 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 4 Number of nonzero Dij 1 1 3.01028983003E+00 2 2 -1.14276584899E+01 2 3 -4.03693743536E+00 3 3 4.09987461511E-01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 1 i j (l(j)) 0.00000000000E+00 Q_int 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 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 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 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 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 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