Generated using Vanderbilt code, version 6 0 0 Author: unknown Generation date: March 96? Gold PBE 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 -0.52271673500 6P 6 1 0.50 10.00000000000 2.70000000000 -0.11217179200 5D 5 2 9.50 10.00000000000 2.00000000000 -0.66619605900 0 Version Number Au Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 11.00000000000 Z valence -66.97346737870 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 9.97136880513E-08 1.13337397895E-07 1.27236324933E-07 1.41416028922E-07 1.55882181933E-07 1.70640570620E-07 1.85697098535E-07 2.01057788490E-07 2.16728784966E-07 2.32716356571E-07 2.49026898545E-07 2.65666935324E-07 2.82643123144E-07 2.99962252706E-07 3.17631251894E-07 3.35657188542E-07 3.54047273266E-07 3.72808862345E-07 3.91949460663E-07 4.11476724717E-07 4.31398465672E-07 4.51722652489E-07 4.72457415116E-07 4.93611047732E-07 5.15192012074E-07 5.37208940815E-07 5.59670641019E-07 5.82586097667E-07 6.05964477246E-07 6.29815131421E-07 6.54147600770E-07 6.78971618607E-07 7.04297114868E-07 7.30134220091E-07 7.56493269462E-07 7.83384806952E-07 8.10819589535E-07 8.38808591489E-07 8.67363008789E-07 8.96494263581E-07 9.26214008758E-07 9.56534132612E-07 9.87466763597E-07 1.01902427518E-06 1.05121929078E-06 1.08406468884E-06 1.11757360796E-06 1.15175945215E-06 1.18663589619E-06 1.22221689115E-06 1.25851666988E-06 1.29554975278E-06 1.33333095358E-06 1.37187538527E-06 1.41119846613E-06 1.45131592591E-06 1.49224381214E-06 1.53399849652E-06 1.57659668148E-06 1.62005540685E-06 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1.37644477203E-10 1.46127082751E-10 1.55120711859E-10 1.64680420905E-10 1.74766419190E-10 1.85517366960E-10 1.97003699083E-10 2.09100355474E-10 2.21956578657E-10 2.35646488052E-10 2.50156789664E-10 2.65582454955E-10 2.81914253395E-10 2.99360719903E-10 3.17733754370E-10 3.37378807728E-10 3.58183626382E-10 3.80224774387E-10 4.03701561580E-10 4.28678295817E-10 4.55016332696E-10 4.83108427549E-10 5.12996808041E-10 5.44571568744E-10 5.78244354345E-10 6.13924004694E-10 6.51775757264E-10 6.92048217877E-10 7.34817948407E-10 7.80151282797E-10 8.28326057583E-10 8.79490835201E-10 9.33792084810E-10 9.91545308221E-10 1.05266123815E-09 1.11780177130E-09 1.18680696970E-09 1.26012877619E-09 1.33799715811E-09 1.42067687725E-09 1.50845593579E-09 1.60165999625E-09 1.70060610523E-09 1.80572099437E-09 1.91733298798E-09 2.03587196604E-09 2.16160187321E-09 2.29531680126E-09 2.43700729317E-09 2.58790408852E-09 2.74762778362E-09 2.91762292646E-09 3.09786743327E-09 3.28950238036E-09 3.49276335494E-09 3.70874706207E-09 3.93791301646E-09 4.18154150554E-09 4.43994761435E-09 4.71448294448E-09 5.00596679667E-09 5.31551948669E-09 5.64404041028E-09 5.99319083595E-09 6.36364679835E-09 6.75712615558E-09 7.17495576511E-09 7.61859596258E-09 8.08978311279E-09 8.58985096115E-09 9.12112420894E-09 9.68498801053E-09 1.02841348973E-08 1.09198102104E-08 1.15952211760E-08 1.23121786541E-08 1.30736303012E-08 1.38819595091E-08 1.47405592134E-08 1.56519411467E-08 1.66201218535E-08 1.76475058223E-08 1.87392277049E-08 1.98978723719E-08 2.11284561303E-08 2.24349291288E-08 2.38226332626E-08 2.52954300245E-08 2.68603203441E-08 2.85207938447E-08 3.02850484144E-08 3.21577021256E-08 3.41465658574E-08 3.62581150107E-08 3.85004868811E-08 4.08815871279E-08 4.34096574648E-08 4.60943970990E-08 4.89446758035E-08 5.19719792472E-08 5.51858582975E-08 5.85985516846E-08 6.22229157663E-08 6.60707731203E-08 7.01565764827E-08 7.44954457967E-08 7.91025657788E-08 8.39945026930E-08 8.91888020019E-08 9.47044879318E-08 1.00561551355E-07 1.06780327092E-07 1.13384047068E-07 1.20396229899E-07 1.27841585980E-07 1.35747739003E-07 1.44142734410E-07 1.53057129029E-07 1.62522048386E-07 1.72573344099E-07 1.83245575696E-07 1.94577795573E-07 2.06610945274E-07 2.19388217482E-07 2.32955961727E-07 2.47361795546E-07 2.62659662638E-07 2.78903074354E-07 2.96150396705E-07 3.14465201555E-07 3.33912328480E-07 3.54561496155E-07 3.76488593997E-07 3.99771056503E-07 4.24492879961E-07 4.50744229529E-07 4.78618776716E-07 5.08216859904E-07 5.39645307079E-07 5.73016908093E-07 6.08453361352E-07 6.46079956949E-07 6.86033205321E-07 7.28457897478E-07 7.73505610518E-07 8.21339487524E-07 8.72130340364E-07 9.26062199241E-07 9.83330196517E-07 1.04413763095E-06 1.10870679912E-06 1.17726807113E-06 1.25006814720E-06 1.32737173581E-06 1.40945332520E-06 1.49661213307E-06 1.58915954338E-06 1.68743100599E-06 1.79177621242E-06 1.90257694032E-06 2.02022660727E-06 2.14515222498E-06 2.27780271800E-06 2.41865359279E-06 2.56821608204E-06 2.72702501121E-06 2.89565395926E-06 3.07471092867E-06 3.26483728057E-06 3.46672041204E-06 3.68108743689E-06 3.90870564512E-06 4.15040318194E-06 4.40703908022E-06 4.67954745650E-06 4.96890199635E-06 5.27614936468E-06 5.60239143022E-06 5.94880501316E-06 6.31663989501E-06 6.70721039581E-06 7.12193764781E-06 7.56229759585E-06 8.02988799855E-06 8.52638578376E-06 9.05358090834E-06 9.61336846763E-06 1.02077655636E-05 1.08389067975E-05 1.15090716977E-05 1.22206627824E-05 1.29762486965E-05 1.37785436066E-05 1.46304361134E-05 1.55349921435E-05 1.64954655361E-05 1.75153141218E-05 1.85982059074E-05 1.97480332603E-05 2.09689439558E-05 2.22653153287E-05 2.36418246404E-05 2.51034160122E-05 2.66553490919E-05 2.83032046680E-05 3.00529125796E-05 3.19107625688E-05 3.38834403466E-05 3.59780348639E-05 3.82020838748E-05 4.05635815057E-05 4.30710144522E-05 4.57334120393E-05 4.85603262937E-05 5.15619357647E-05 5.47490212559E-05 5.81330447687E-05 6.17261601258E-05 6.55412896179E-05 6.95921311172E-05 7.38932542949E-05 7.84601009975E-05 8.33090828955E-05 8.84576151691E-05 9.39241887366E-05 9.97284491006E-05 1.05891214622E-04 1.12434638223E-04 1.19382190109E-04 1.26758833703E-04 1.34591014212E-04 1.42906868823E-04 1.51736220217E-04 1.61110741722E-04 1.71064076214E-04 1.81631909860E-04 1.92852131963E-04 2.04764988073E-04 2.17413172113E-04 2.30842010274E-04 2.45099631844E-04 2.60237104410E-04 2.76308657118E-04 2.93371834261E-04 3.11487733175E-04 3.30721182169E-04 3.51141027543E-04 3.72820298913E-04 3.95836547172E-04 4.20272057690E-04 4.46214181076E-04 4.73755622627E-04 5.02994748113E-04 5.34035990123E-04 5.66990154378E-04 6.01974837591E-04 6.39114833977E-04 6.78542588855E-04 7.20398629895E-04 7.64832080451E-04 8.12001192454E-04 8.62073867443E-04 9.15228249971E-04 9.71653395100E-04 1.03154984189E-03 1.09513036886E-03 1.16262071890E-03 1.23426037885E-03 1.31030340132E-03 1.39101926678E-03 1.47669386240E-03 1.56763039030E-03 1.66415048726E-03 1.76659522653E-03 1.87532639729E-03 1.99072764046E-03 2.11320580076E-03 2.24319226284E-03 2.38114451777E-03 2.52754750107E-03 2.68291548347E-03 2.84779355177E-03 3.02275957651E-03 3.20842610220E-03 3.40544234081E-03 3.61449635981E-03 3.83631736397E-03 4.07167801863E-03 4.32139701030E-03 4.58634174075E-03 4.86743111368E-03 5.16563844931E-03 5.48199468651E-03 5.81759159341E-03 6.17358528688E-03 6.55119988291E-03 6.95173127454E-03 7.37655123276E-03 7.82711157188E-03 8.30494879855E-03 8.81168848324E-03 9.34905049016E-03 9.91885400283E-03 1.05230228956E-02 1.11635915162E-02 1.18427105227E-02 1.25626532211E-02 1.33258219342E-02 1.41347549389E-02 1.49921334397E-02 1.59007889535E-02 1.68637113171E-02 1.78840561164E-02 1.89651537745E-02 2.01105174638E-02 2.13238527545E-02 2.26090663420E-02 2.39702761514E-02 2.54118207927E-02 2.69382701575E-02 2.85544357488E-02 3.02653812812E-02 3.20764341158E-02 3.39931960146E-02 3.60215548914E-02 3.81676961436E-02 4.04381145871E-02 4.28396259159E-02 4.53793785281E-02 4.80648651522E-02 5.09039344043E-02 5.39048017970E-02 5.70760607052E-02 6.04266928714E-02 6.39660778582E-02 6.77040021066E-02 7.16506671801E-02 7.58166960853E-02 8.02131393040E-02 8.48514781794E-02 8.97436270336E-02 9.49019328422E-02 1.00339172345E-01 1.06068546329E-01 1.12103670139E-01 1.18458561297E-01 1.25147621270E-01 1.32185614260E-01 1.39587638247E-01 1.47369092092E-01 1.55545633697E-01 1.64133131750E-01 1.73147608334E-01 1.82605171562E-01 1.92521938483E-01 2.02913945231E-01 2.13797044935E-01 2.25186790943E-01 2.37098304392E-01 2.49546125341E-01 2.62544043581E-01 2.76104910981E-01 2.90240430295E-01 3.04960920309E-01 3.20275055574E-01 3.36189576992E-01 3.52708974140E-01 3.69835133168E-01 3.87566953348E-01 4.05899924294E-01 4.24825667204E-01 4.44331434168E-01 4.64399566416E-01 4.85006907666E-01 5.06124173261E-01 5.27715272374E-01 5.49736584186E-01 5.72136186534E-01 5.94853039818E-01 6.17816125828E-01 6.40943545276E-01 6.64141578672E-01 6.87303714475E-01 7.10309653706E-01 7.33024299177E-01 7.55296742495E-01 7.76959263737E-01 7.97826360143E-01 8.17693829898E-01 8.36337933350E-01 8.53514666862E-01 8.68959182053E-01 8.82385400160E-01 8.93485864168E-01 9.01931893928E-01 9.07374105417E-01 9.09443372739E-01 9.07752317197E-01 9.01897419072E-01 8.91461858696E-01 8.76019204271E-01 8.55138074701E-01 8.28387915907E-01 7.95346037733E-01 7.55606067640E-01 7.08787979231E-01 6.54549856920E-01 5.92601548873E-01 5.22720352525E-01 4.44768847766E-01 3.58714960561E-01 2.64654283860E-01 1.62834603908E-01 5.36824809630E-02 -6.21684124972E-02 -1.83847676239E-01 -3.10218007036E-01 -4.39845491026E-01 -5.70971787617E-01 -7.01490114837E-01 -8.28927577906E-01 -9.50437145833E-01 -1.06280354810E+00 -1.16246853530E+00 -1.24558240191E+00 -1.30809042981E+00 -1.34586506043E+00 -1.35489720225E+00 -1.33156320396E+00 -1.27298779086E+00 -1.17752774006E+00 -1.04540643141E+00 -8.79535711565E-01 -6.86569213518E-01 -4.78237982577E-01 -2.73049278854E-01 -9.82516984877E-02 6.19473899424E-03 -2.66935903866E-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 -1.32723999459E-01 1 2 -1.86141575906E+00 2 2 -1.60960474065E+00 3 3 -5.49112004368E-01 3 4 -2.11087974995E+00 4 4 -9.78758220264E-01 5 5 5.38833989778E+00 5 6 1.01104836247E+01 6 6 1.27939497997E+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)) -6.88478988174E-01 Q_int 0.00000000000E+00 -1.93967176206E-16 -7.91621449212E-16 -1.81743270947E-15 -3.29703099448E-15 -5.25725709808E-15 -7.72621531096E-15 -1.07333283809E-14 -1.43093947846E-14 -1.84866484066E-14 -2.32988207253E-14 -2.87812056099E-14 -3.49707268357E-14 -4.19060084304E-14 -4.96274479695E-14 -5.81772929410E-14 -6.75997203074E-14 -7.79409193968E-14 -8.92491782609E-14 -1.01574973642E-13 -1.14971064701E-13 -1.29492590655E-13 -1.45197172495E-13 -1.62145018949E-13 -1.80399036853E-13 -2.00024946136E-13 -2.21091399590E-13 -2.43670107625E-13 -2.67835968227E-13 -2.93667202311E-13 -3.21245494719E-13 -3.50656141068E-13 -3.81988200710E-13 -4.15334656045E-13 -4.50792578449E-13 -4.88463301099E-13 -5.28452598956E-13 -5.70870876235E-13 -6.15833361637E-13 -6.63460311678E-13 -7.13877222454E-13 -7.67215050169E-13 -8.23610440812E-13 -8.83205969330E-13 -9.46150388720E-13 -1.01259888941E-12 -1.08271336940E-12 -1.15666271554E-12 -1.23462309649E-12 -1.31677826771E-12 -1.40331988918E-12 -1.49444785613E-12 -1.59037064348E-12 -1.69130566450E-12 -1.79747964434E-12 -1.90912900885E-12 -2.02650028957E-12 -2.14985054535E-12 -2.27944780142E-12 -2.41557150655E-12 -2.55851300902E-12 -2.70857605228E-12 -2.86607729100E-12 -3.03134682837E-12 -3.20472877561E-12 -3.38658183446E-12 -3.57727990365E-12 -3.77721271043E-12 -3.98678646801E-12 -4.20642456011E-12 -4.43656825368E-12 -4.67767744094E-12 -4.93023141193E-12 -5.19472965890E-12 -5.47169271373E-12 -5.76166301978E-12 -6.06520583966E-12 -6.38291020024E-12 -6.71538987655E-12 -7.06328441609E-12 -7.42726020526E-12 -7.80801157960E-12 -8.20626197963E-12 -8.62276515414E-12 -9.05830641301E-12 -9.51370393133E-12 -9.98981010717E-12 -1.04875129751E-11 -1.10077376776E-11 -1.15514479971E-11 -1.21196479507E-11 -1.27133834503E-11 -1.33337440313E-11 -1.39818646513E-11 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