Generated using Vanderbilt code, version 6 0 0 Author: unknown Generation date: 26 March 96 Gold LDA 6s1 6p0.s0 5d 9.50 Ultrasoft 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 6S 6 0 1.00 10.00000000000 2.40000000000 -0.53922468800 6P 6 1 0.50 10.00000000000 2.70000000000 -0.12374285000 5D 5 2 9.50 10.00000000000 2.00000000000 -0.67553484800 0 Version Number Au Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 11.00000000000 Z valence -67.03931972900 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 939 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 6S 0 1.00 6P 1 0.50 5D 2 9.50 0.00000000000E+00 1.16093597256E-08 2.34532440745E-08 3.55363907584E-08 4.78636331970E-08 6.04399024518E-08 7.32702291980E-08 8.63597457375E-08 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9.68645716114E-11 1.02773966424E-10 1.09070111775E-10 1.15748930348E-10 1.22815590036E-10 1.30343368015E-10 1.38324482767E-10 1.46836729433E-10 1.55772016840E-10 1.65401739694E-10 1.75499728223E-10 1.86284775400E-10 1.97718618634E-10 2.09868791146E-10 2.22762999742E-10 2.36431431322E-10 2.51004573854E-10 2.66398202053E-10 2.82794521928E-10 3.00208717993E-10 3.18667028177E-10 3.38247094969E-10 3.59096704245E-10 3.81236056335E-10 4.04668749640E-10 4.29581899210E-10 4.56099051581E-10 4.84152636413E-10 5.14012285131E-10 5.45691472535E-10 5.79326182070E-10 6.15018305009E-10 6.52980641967E-10 6.93238732694E-10 7.35964053384E-10 7.81403911144E-10 8.29604084075E-10 8.80763492770E-10 9.35095273750E-10 9.92833290181E-10 1.05415512079E-09 1.11908331219E-09 1.18829675531E-09 1.26159680928E-09 1.33953337828E-09 1.42209984758E-09 1.51011648958E-09 1.60320883199E-09 1.70229490198E-09 1.80741329223E-09 1.91904674673E-09 2.03757162078E-09 2.16345818406E-09 2.29712789288E-09 2.43900171819E-09 2.58969935916E-09 2.74965060412E-09 2.91967491507E-09 3.09994034898E-09 3.29153194680E-09 3.49508064727E-09 3.71089839562E-09 3.94025352405E-09 4.18387334097E-09 4.44231039399E-09 4.71706591985E-09 5.00841430155E-09 5.31811933137E-09 5.64673290106E-09 5.99596367737E-09 6.36637142831E-09 6.76002474649E-09 7.17797153120E-09 7.62157664517E-09 8.09291206636E-09 8.59310960714E-09 9.12438695416E-09 9.68850139221E-09 1.02874664641E-08 1.09235354236E-08 1.15988553285E-08 1.23160467815E-08 1.30774390024E-08 1.38860855865E-08 1.47447376952E-08 1.56562604660E-08 1.66242680941E-08 1.76524715029E-08 1.87436007334E-08 1.99028370615E-08 2.11334228681E-08 2.24402000210E-08 2.38278183872E-08 2.53011325265E-08 2.68657728765E-08 2.85269586155E-08 3.02909488919E-08 3.21640392585E-08 3.41531123711E-08 3.62648859932E-08 3.85074636704E-08 4.08890289867E-08 4.34167911585E-08 4.61024119417E-08 4.89529418856E-08 5.19800728916E-08 5.51947239810E-08 5.86076908261E-08 6.22321274400E-08 6.60805181684E-08 7.01667809356E-08 7.45063282549E-08 7.91132172154E-08 8.40059813901E-08 8.92007648727E-08 9.47171506526E-08 1.00574190818E-07 1.06794197899E-07 1.13397937772E-07 1.20410652413E-07 1.27857372270E-07 1.35763739820E-07 1.44159310809E-07 1.53074577040E-07 1.62540898893E-07 1.72591982013E-07 1.83265682878E-07 1.94598908329E-07 2.06632792554E-07 2.19411527101E-07 2.32979776658E-07 2.47387213360E-07 2.62686325972E-07 2.78930607294E-07 2.96179779387E-07 3.14496094910E-07 3.33943923871E-07 3.54595705165E-07 3.76524261029E-07 3.99807549516E-07 4.24532725510E-07 4.50785699520E-07 4.78662129238E-07 5.08262062317E-07 5.39693821763E-07 5.73067778788E-07 6.08506260124E-07 6.46135586543E-07 6.86093697539E-07 7.28519081503E-07 7.73572174744E-07 8.21408773037E-07 8.72202672485E-07 9.26140080790E-07 9.83411124442E-07 1.04422389692E-06 1.10879730507E-06 1.17736306602E-06 1.25017056049E-06 1.32747723809E-06 1.40956691123E-06 1.49673148383E-06 1.58928504847E-06 1.68756351949E-06 1.79191763483E-06 1.90272571538E-06 2.02038315699E-06 2.14531943332E-06 2.27797731571E-06 2.41884090355E-06 2.56841183734E-06 2.72723473783E-06 2.89587416294E-06 3.07494333162E-06 3.26508463600E-06 3.46698179273E-06 3.68136390920E-06 3.90900031564E-06 4.15071196209E-06 4.40736930489E-06 4.67989351296E-06 4.96927348765E-06 5.27653815339E-06 5.60280588145E-06 5.94924487342E-06 6.31710275803E-06 6.70770550965E-06 7.12245677532E-06 7.56285195153E-06 8.03047442288E-06 8.52700849150E-06 9.05423850154E-06 9.61406849147E-06 1.02085041517E-05 1.08396937683E-05 1.15099031617E-05 1.22215459451E-05 1.29771874219E-05 1.37795334256E-05 1.46314910653E-05 1.55361081088E-05 1.64966511423E-05 1.75165700325E-05 1.85995374371E-05 1.97494491733E-05 2.09704416019E-05 2.22669088672E-05 2.36435113763E-05 2.51052058201E-05 2.66572490547E-05 2.83052204014E-05 3.00550497085E-05 3.19130340891E-05 3.38858476208E-05 3.59805890357E-05 3.82047960861E-05 4.05664552242E-05 4.30740711272E-05 4.57366476432E-05 4.85637654567E-05 5.15655834864E-05 5.47528936502E-05 5.81371541938E-05 6.17305206111E-05 6.55459151804E-05 6.95970466002E-05 7.38984650328E-05 7.84656365919E-05 8.33149532231E-05 8.84638506239E-05 9.39308056917E-05 9.97354663785E-05 1.05898672435E-04 1.12442547737E-04 1.19390588763E-04 1.26767746424E-04 1.34600478032E-04 1.42916911003E-04 1.51746878905E-04 1.61122060872E-04 1.71076086663E-04 1.81644659634E-04 1.92865668432E-04 2.04779357637E-04 2.17428419589E-04 2.30858203451E-04 2.45116814917E-04 2.60255349586E-04 2.76328021996E-04 2.93392393475E-04 3.11509552838E-04 3.30744350725E-04 3.51165615458E-04 3.72846405176E-04 3.95864255708E-04 4.20301475513E-04 4.46245407057E-04 4.73788768626E-04 5.03029935452E-04 5.34073343516E-04 5.67029803346E-04 6.02016927504E-04 6.39159514369E-04 6.78590015353E-04 7.20448973116E-04 7.64885525342E-04 8.12057914727E-04 8.62134083676E-04 9.15292172098E-04 9.71721242213E-04 1.03162186028E-03 1.09520680949E-03 1.16270186567E-03 1.23434650661E-03 1.31039481521E-03 1.39111629955E-03 1.47679685522E-03 1.56773970526E-03 1.66426650961E-03 1.76671836501E-03 1.87545710128E-03 1.99086635531E-03 2.11335301275E-03 2.24334851649E-03 2.38131032813E-03 2.52772348387E-03 2.68310223512E-03 2.84799174494E-03 3.02296989385E-03 3.20864927868E-03 3.40567917337E-03 3.61474766827E-03 3.83658402993E-03 4.07196095813E-03 4.32169723100E-03 4.58666028103E-03 4.86776907907E-03 5.16599700419E-03 5.48237508540E-03 5.81799514269E-03 6.17401340536E-03 6.55165402084E-03 6.95221300585E-03 7.37706220941E-03 7.82765357686E-03 8.30552362176E-03 8.81229814091E-03 9.34969706612E-03 9.91953966893E-03 1.05237499858E-02 1.11643624982E-02 1.18435279944E-02 1.25635199433E-02 1.33267408097E-02 1.41357290475E-02 1.49931660030E-02 1.59018834872E-02 1.68648713335E-02 1.78852855658E-02 1.89664565994E-02 2.01118980301E-02 2.13253154854E-02 2.26106160678E-02 2.39719178171E-02 2.54135597558E-02 2.69401119539E-02 2.85563862594E-02 3.02674466905E-02 3.20786209690E-02 3.39955111501E-02 3.60240054999E-02 3.81702898682E-02 4.04408594163E-02 4.28425301563E-02 4.53824510515E-02 4.80681151964E-02 5.09073716443E-02 5.39084363779E-02 5.70799033890E-02 6.04307547072E-02 6.39703704935E-02 6.77085379059E-02 7.16554586976E-02 7.58217567705E-02 8.02184829850E-02 8.48571193439E-02 8.97495807180E-02 9.49082147242E-02 1.00345798678E-01 1.06075533967E-01 1.12111036634E-01 1.18466324522E-01 1.25155800206E-01 1.32194227868E-01 1.39596706516E-01 1.47378635260E-01 1.55555672711E-01 1.64143687877E-01 1.73158703317E-01 1.82616827589E-01 1.92534177852E-01 2.02926790683E-01 2.13810519197E-01 2.25200916790E-01 2.37113104644E-01 2.49561622327E-01 2.62560259514E-01 2.76121867414E-01 2.90258148014E-01 3.04979419179E-01 3.20294354139E-01 3.36209692669E-01 3.52729921988E-01 3.69856926710E-01 3.87589603319E-01 4.05923438614E-01 4.24850050542E-01 4.44356687518E-01 4.64425686284E-01 4.85033885932E-01 5.06151996234E-01 5.27743920504E-01 5.49766030970E-01 5.72166398275E-01 5.94883974517E-01 6.17847732438E-01 6.40975763121E-01 6.64174336259E-01 6.87336929025E-01 7.10343229631E-01 7.33058128013E-01 7.55330701567E-01 7.76993214944E-01 7.97860150030E-01 8.17727288152E-01 8.36370872855E-01 8.53546881984E-01 8.68990450115E-01 8.82415479405E-01 8.93514495181E-01 9.01958799445E-01 9.07398990999E-01 9.09465928488E-01 9.07772218904E-01 9.01914330721E-01 8.91475435262E-01 8.76029095770E-01 8.55143930305E-01 8.28389389358E-01 7.95342794626E-01 7.55597792115E-01 7.08774383781E-01 6.54530691816E-01 5.92576614468E-01 5.22689511608E-01 4.44732040594E-01 3.58672219843E-01 2.64605751892E-01 1.62780550355E-01 5.36233214167E-02 -6.22320988588E-02 -1.83915128223E-01 -3.10288264930E-01 -4.39917383612E-01 -5.71043922211E-01 -7.01560873872E-01 -8.28995123555E-01 -9.50499436201E-01 -1.06285836725E+00 -1.16251354177E+00 -1.24561520124E+00 -1.30810867378E+00 -1.34586658306E+00 -1.35488019541E+00 -1.33152644231E+00 -1.27293091410E+00 -1.17745159810E+00 -1.04531350176E+00 -8.79430594165E-01 -6.86459204131E-01 -4.78133729516E-01 -2.72965493258E-01 -9.82080610929E-02 6.17402890370E-03 -2.63261218015E-04 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 9 Number of nonzero Dij 1 1 -8.44962554116E-02 1 2 -1.84115107140E+00 2 2 -1.66142146162E+00 3 3 -5.42891351376E-01 3 4 -2.10047200079E+00 4 4 -9.69188645267E-01 5 5 5.46096592455E+00 5 6 1.01738490038E+01 6 6 1.28679995274E+01 3 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.60000000000E+00 2 1.80000000000E+00 3 1.60000000000E+00 4 1.60000000000E+00 5 1.80000000000E+00 1 1 0 i j (l(j)) -6.78675085251E-01 Q_int 0.00000000000E+00 -1.89390326286E-16 -7.72942347744E-16 -1.77454856323E-15 -3.21923424384E-15 -5.13320684795E-15 -7.54390751737E-15 -1.04800647407E-14 -1.39717502736E-14 -1.80504374098E-14 -2.27490616999E-14 -2.81020842186E-14 -3.41455574878E-14 -4.09171941627E-14 -4.84564385973E-14 -5.68045414080E-14 -6.60046371573E-14 -7.61018252902E-14 -8.71432544530E-14 -9.91782103392E-14 -1.12258207204E-13 -1.26437083199E-13 -1.41771099692E-13 -1.58319044723E-13 -1.76142340780E-13 -1.95305157064E-13 -2.15874526435E-13 -2.37920467226E-13 -2.61516110128E-13 -2.86737830356E-13 -3.13665385315E-13 -3.42382057987E-13 -3.72974806280E-13 -4.05534418581E-13 -4.40155675770E-13 -4.76937519964E-13 -5.15983230261E-13 -5.57400605776E-13 -6.01302156272E-13 -6.47805300695E-13 -6.97032573932E-13 -7.49111842147E-13 -8.04176527027E-13 -8.62365839323E-13 -9.23825022053E-13 -9.88705603775E-13 -1.05716566234E-12 -1.12937009955E-12 -1.20549092717E-12 -1.28570756479E-12 -1.37020714997E-12 -1.45918486121E-12 -1.55284425425E-12 -1.65139761230E-12 -1.75506631068E-12 -1.86408119653E-12 -1.97868298425E-12 -2.09912266712E-12 -2.22566194606E-12 -2.35857367594E-12 -2.49814233040E-12 -2.64466448576E-12 -2.79844932489E-12 -2.95981916189E-12 -3.12910998833E-12 -3.30667204199E-12 -3.49287039912E-12 -3.68808559095E-12 -3.89271424568E-12 -4.10716975688E-12 -4.33188297935E-12 -4.56730295369E-12 -4.81389766062E-12 -5.07215480637E-12 -5.34258264034E-12 -5.62571080641E-12 -5.92209122924E-12 -6.23229903703E-12 -6.55693352216E-12 -6.89661914137E-12 -7.25200655701E-12 -7.62377372109E-12 -8.01262700379E-12 -8.41930236848E-12 -8.84456659484E-12 -9.28921855230E-12 -9.75409052577E-12 -1.02400495957E-11 -1.07479990750E-11 -1.12788800046E-11 -1.18336727108E-11 -1.24133984263E-11 -1.30191209776E-11 -1.36519485421E-11 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