Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 25 12 2005 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 1S 1 0 2.00 0.75000000000 1.10000000000 -3.83891108638 2S 2 0 0.80 0.75000000000 1.10000000000 -0.20875944754 2P 2 1 0.20 0.75000000000 1.10000000000 -0.07824219614 0 Version Number Li Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 3.00000000000 Z valence -14.58892280693 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 751 Number of points in mesh 3 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 1S 0 2.00 2S 0 1.00 2P 1 0.00 0.00000000000E+00 5.10846319546E-06 1.03027809112E-05 1.55843960465E-05 2.09547757508E-05 2.64154118307E-05 3.19678211647E-05 3.76135461243E-05 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4.51595092310E-01 4.64575108237E-01 4.77839738538E-01 4.91388595137E-01 5.05220653337E-01 5.19334201967E-01 5.33726778145E-01 5.48395106649E-01 5.63335028867E-01 5.78541434907E-01 5.94008182729E-01 6.09728022070E-01 6.25692505366E-01 6.41891902167E-01 6.58315100024E-01 6.74949510209E-01 6.91780958196E-01 7.08793577738E-01 7.25969695939E-01 7.43289709523E-01 7.60731966094E-01 7.78272626983E-01 7.95885537691E-01 8.13542082483E-01 8.31211042988E-01 8.48858444501E-01 8.66447405175E-01 8.83937974644E-01 9.01286972775E-01 9.18447828253E-01 9.35370403262E-01 9.52000835989E-01 9.68281360563E-01 9.84150147306E-01 9.99541129393E-01 1.01438384542E+00 1.02860327518E+00 1.04211969518E+00 1.05484853084E+00 1.06670022972E+00 1.07758014699E+00 1.08738844380E+00 1.09602001562E+00 1.10336443888E+00 1.10930595078E+00 1.11372346377E+00 1.11649061882E+00 1.11747588735E+00 1.11654272390E+00 1.11354978207E+00 1.10835119337E+00 1.10079693253E+00 1.09073325776E+00 1.07800325897E+00 1.06244750630E+00 1.04390482206E+00 1.02221318515E+00 9.97210782321E-01 9.68737216737E-01 9.36634898951E-01 9.00750622737E-01 8.60937355374E-01 8.17056247055E-01 7.68978889028E-01 7.16589824917E-01 6.59789342996E-01 5.98496557817E-01 5.32652800404E-01 4.62225326571E-01 3.87211360275E-01 3.07642466009E-01 2.23589271210E-01 1.35166515721E-01 4.25384306965E-02 -5.40755782303E-02 -1.54394979186E-01 -2.58071933798E-01 -3.64684955988E-01 -4.73732498009E-01 -5.84626567870E-01 -6.96686527460E-01 -8.09133241739E-01 -9.21083809319E-01 -1.03154714263E+00 -1.13942073409E+00 -1.24348902054E+00 -1.34242383200E+00 -1.43478752579E+00 -1.51903951528E+00 -1.59354703789E+00 -1.65660118255E+00 -1.70643936748E+00 -1.74127568810E+00 -1.75934081329E+00 -1.75893339298E+00 -1.73848530068E+00 -1.69664342393E+00 -1.63237119057E+00 -1.54507355509E+00 -1.43474980648E+00 -1.30217927981E+00 -1.14914592399E+00 -9.78708652333E-01 -7.95525564096E-01 -6.06241637212E-01 -4.19949394297E-01 -2.48750321880E-01 -1.08288478361E-01 -1.96610694457E-02 1.14788367710E-03 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 6 Number of nonzero Dij 1 1 3.31242184935E-01 1 2 9.20780741133E+00 2 2 2.52830157415E+01 3 3 7.81231200642E+00 3 4 -7.76205252034E+00 4 4 7.43876891578E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 7.50000000000E-01 2 7.50000000000E-01 3 7.50000000000E-01 1 1 0 i j (l(j)) 1.98180723630E+00 Q_int 0.00000000000E+00 2.06072041542E-09 8.38199630724E-09 1.91786700857E-08 3.46740499380E-08 5.51002166691E-08 8.06983412772E-08 1.11719013633E-07 1.48422582646E-07 1.91079508309E-07 2.39970726040E-07 2.95388023727E-07 3.57634431929E-07 4.27024627674E-07 5.03885352332E-07 5.88555844033E-07 6.81388285139E-07 7.82748265288E-07 8.93015260536E-07 1.01258312916E-06 1.14186062467E-06 1.28127192668E-06 1.43125719017E-06 1.59227311381E-06 1.76479352801E-06 1.94931000339E-06 2.14633248029E-06 2.35638992010E-06 2.58003097917E-06 2.81782470605E-06 3.07036126287E-06 3.33825267161E-06 3.62213358628E-06 3.92266209173E-06 4.24052053008E-06 4.57641635574E-06 4.93108301989E-06 5.30528088556E-06 5.69979817428E-06 6.11545194540E-06 6.55308910914E-06 7.01358747467E-06 7.49785683425E-06 8.00684008473E-06 8.54151438777E-06 9.10289236994E-06 9.69202336417E-06 1.03099946940E-05 1.09579330018E-05 1.16370056232E-05 1.23484220082E-05 1.30934351915E-05 1.38733433134E-05 1.46894911926E-05 1.55432719537E-05 1.64361287101E-05 1.73695563048E-05 1.83451031112E-05 1.93643728955E-05 2.04290267429E-05 2.15407850506E-05 2.27014295881E-05 2.39128056294E-05 2.51768241571E-05 2.64954641431E-05 2.78707749070E-05 2.93048785552E-05 3.07999725041E-05 3.23583320894E-05 3.39823132645E-05 3.56743553922E-05 3.74369841310E-05 3.92728144212E-05 4.11845535722E-05 4.31750044562E-05 4.52470688113E-05 4.74037506566E-05 4.96481598256E-05 5.19835156190E-05 5.44131505838E-05 5.69405144202E-05 5.95691780234E-05 6.23028376625E-05 6.51453193031E-05 6.81005830769E-05 7.11727279044E-05 7.43659962755E-05 7.76847791932E-05 8.11336212865E-05 8.47172260973E-05 8.84404615487E-05 9.23083655991E-05 9.63261520896E-05 1.00499216791E-04 1.04833143659E-04 1.09333711297E-04 1.14006899648E-04 1.18858896907E-04 1.23896106673E-04 1.29125155347E-04 1.34552899776E-04 1.40186435161E-04 1.46033103240E-04 1.52100500738E-04 1.58396488118E-04 1.64929198618E-04 1.71707047608E-04 1.78738742254E-04 1.86033291523E-04 1.93600016517E-04 2.01448561171E-04 2.09588903302E-04 2.18031366048E-04 2.26786629689E-04 2.35865743869E-04 2.45280140235E-04 2.55041645516E-04 2.65162495030E-04 2.75655346665E-04 2.86533295329E-04 2.97809887895E-04 3.09499138649E-04 3.21615545271E-04 3.34174105354E-04 3.47190333489E-04 3.60680278925E-04 3.74660543837E-04 3.89148302213E-04 4.04161319376E-04 4.19717972182E-04 4.35837269893E-04 4.52538875771E-04 4.69843129392E-04 4.87771069732E-04 5.06344459031E-04 5.25585807464E-04 5.45518398660E-04 5.66166316081E-04 5.87554470296E-04 6.09708627186E-04 6.32655437107E-04 6.56422465037E-04 6.81038221756E-04 7.06532196073E-04 7.32934888160E-04 7.60277844009E-04 7.88593691058E-04 8.17916175032E-04 8.48280198031E-04 8.79721857907E-04 9.12278488985E-04 9.45988704157E-04 9.80892438410E-04 1.01703099382E-03 1.05444708611E-03 1.09318489269E-03 1.13329010248E-03 1.17480996726E-03 1.21779335489E-03 1.26229080421E-03 1.30835458196E-03 1.35603874147E-03 1.40539918342E-03 1.45649371865E-03 1.50938213311E-03 1.56412625496E-03 1.62079002398E-03 1.67943956336E-03 1.74014325382E-03 1.80297181037E-03 1.86799836154E-03 1.93529853140E-03 2.00495052427E-03 2.07703521236E-03 2.15163622633E-03 2.22884004891E-03 2.30873611173E-03 2.39141689541E-03 2.47697803297E-03 2.56551841682E-03 2.65714030930E-03 2.75194945700E-03 2.85005520893E-03 2.95157063865E-03 3.05661267053E-03 3.16530221033E-03 3.27776428009E-03 3.39412815765E-03 3.51452752084E-03 3.63910059654E-03 3.76799031472E-03 3.90134446778E-03 4.03931587513E-03 4.18206255339E-03 4.32974789232E-03 4.48254083662E-03 4.64061607391E-03 4.80415422897E-03 4.97334206458E-03 5.14837268907E-03 5.32944577082E-03 5.51676776002E-03 5.71055211785E-03 5.91101955336E-03 6.11839826826E-03 6.33292420998E-03 6.55484133320E-03 6.78440187007E-03 7.02186660960E-03 7.26750518631E-03 7.52159637857E-03 7.78442841692E-03 8.05629930271E-03 8.33751713737E-03 8.62840046265E-03 8.92927861224E-03 9.24049207516E-03 9.56239287116E-03 9.89534493875E-03 1.02397245360E-02 1.05959206548E-02 1.09643354489E-02 1.13453846760E-02 1.17394981546E-02 1.21471202363E-02 1.25687102931E-02 1.30047432216E-02 1.34557099630E-02 1.39221180414E-02 1.44044921188E-02 1.49033745691E-02 1.54193260705E-02 1.59529262183E-02 1.65047741564E-02 1.70754892311E-02 1.76657116654E-02 1.82761032557E-02 1.89073480909E-02 1.95601532960E-02 2.02352497988E-02 2.09333931223E-02 2.16553642030E-02 2.24019702349E-02 2.31740455424E-02 2.39724524797E-02 2.47980823608E-02 2.56518564188E-02 2.65347267963E-02 2.74476775674E-02 2.83917257929E-02 2.93679226093E-02 3.03773543521E-02 3.14211437159E-02 3.25004509503E-02 3.36164750945E-02 3.47704552510E-02 3.59636718995E-02 3.71974482515E-02 3.84731516487E-02 3.97921950045E-02 4.11560382903E-02 4.25661900686E-02 4.40242090735E-02 4.55317058403E-02 4.70903443844E-02 4.87018439332E-02 5.03679807099E-02 5.20905897717E-02 5.38715669044E-02 5.57128705733E-02 5.76165239338E-02 5.95846169010E-02 6.16193082812E-02 6.37228279675E-02 6.58974791981E-02 6.81456408823E-02 7.04697699931E-02 7.28724040293E-02 7.53561635482E-02 7.79237547701E-02 8.05779722567E-02 8.33217016639E-02 8.61579225723E-02 8.90897113941E-02 9.21202443603E-02 9.52528005883E-02 9.84907652312E-02 1.01837632710E-01 1.05297010032E-01 1.08872620191E-01 1.12568305658E-01 1.16388031955E-01 1.20335891323E-01 1.24416106471E-01 1.28633034422E-01 1.32991170444E-01 1.37495152070E-01 1.42149763214E-01 1.46959938373E-01 1.51930766916E-01 1.57067497467E-01 1.62375542370E-01 1.67860482250E-01 1.73528070646E-01 1.79384238738E-01 1.85435100151E-01 1.91686955833E-01 1.98146299016E-01 2.04819820239E-01 2.11714412441E-01 2.18837176120E-01 2.26195424540E-01 2.33796688991E-01 2.41648724092E-01 2.49759513125E-01 2.58137273401E-01 2.66790461632E-01 2.75727779310E-01 2.84958178087E-01 2.94490865117E-01 3.04335308375E-01 3.14501241917E-01 3.24998671073E-01 3.35837877543E-01 3.47029424387E-01 3.58584160882E-01 3.70513227206E-01 3.82828058951E-01 3.95540391400E-01 4.08662263565E-01 4.22206021928E-01 4.36184323861E-01 4.50610140681E-01 4.65496760281E-01 4.80857789306E-01 4.96707154813E-01 5.13059105356E-01 5.29928211439E-01 5.47329365263E-01 5.65277779705E-01 5.83788986448E-01 6.02878833179E-01 6.22563479763E-01 6.42859393304E-01 6.63783341994E-01 6.85352387624E-01 7.07583876667E-01 7.30495429781E-01 7.54104929621E-01 7.78430506806E-01 8.03490523896E-01 8.29303557214E-01 8.55888376350E-01 8.83263921159E-01 9.11449276067E-01 9.40463641479E-01 9.70326302080E-01 1.00105659180E+00 1.03267385521E+00 1.06519740509E+00 1.09864647592E+00 1.13304017303E+00 1.16839741710E+00 1.20473688370E+00 1.24207693767E+00 1.28043556185E+00 1.31983027994E+00 1.36027807327E+00 1.40179529077E+00 1.44439755230E+00 1.48809964451E+00 1.53291540920E+00 1.57885762371E+00 1.62593787301E+00 1.67416641313E+00 1.72355202567E+00 1.77410186307E+00 1.82582128435E+00 1.87871368107E+00 1.93278029338E+00 1.98802001593E+00 2.04442919358E+00 2.10200140694E+00 2.16072724769E+00 2.22059408398E+00 2.28158581607E+00 2.34368262262E+00 2.40686069826E+00 2.47109198296E+00 2.53634388433E+00 2.60257899365E+00 2.66975479716E+00 2.73782338402E+00 2.80673115279E+00 2.87641851859E+00 2.94681962317E+00 3.01786205084E+00 3.08946655319E+00 3.16154678602E+00 3.23400906243E+00 3.30675212608E+00 3.37966694925E+00 3.45263656056E+00 3.52553590771E+00 3.59823176053E+00 3.67058266039E+00 3.74243892173E+00 3.81364269179E+00 3.88402807462E+00 3.95342132499E+00 4.02164111784E+00 4.08849889788E+00 4.15379931362E+00 4.21734073842E+00 4.27891588019E+00 4.33831247915E+00 4.39531409102E+00 4.44970095006E+00 4.50125090348E+00 4.54974040467E+00 4.59494554866E+00 4.63664312856E+00 4.67461168634E+00 4.70863252606E+00 4.73849065176E+00 4.76397558658E+00 4.78488202429E+00 4.80101025944E+00 4.81216633887E+00 4.81816187518E+00 4.81881346341E+00 4.81394164606E+00 4.80336937972E+00 4.78691997099E+00 4.76441446976E+00 4.73566853824E+00 4.70048885328E+00 4.65866915133E+00 4.60998608993E+00 4.55419517861E+00 4.49102712594E+00 4.42018505764E+00 4.34134318176E+00 4.25414760675E+00 4.15822015045E+00 4.05316610270E+00 3.93858700590E+00 3.81409957678E+00 3.67936187932E+00 3.53410773875E+00 3.37819011185E+00 3.21163364617E+00 3.03469590331E+00 2.84793562072E+00 2.65228487057E+00 2.44911998583E+00 2.24032363591E+00 2.02832748512E+00 1.81612161098E+00 1.60721364340E+00 1.40551807015E+00 1.21515548596E+00 1.04014463120E+00 8.83979875523E-01 7.49108000697E-01 6.36357779968E-01 5.44444471034E-01 4.69784461811E-01 4.07035567320E-01 3.51053973466E-01 2.99909006439E-01 2.53513068326E-01 2.11809006349E-01 1.74698031187E-01 1.42039780667E-01 1.13653173483E-01 8.93181481986E-02 6.87783730152E-02 5.17449959030E-02 3.79014809577E-02 2.69095439781E-02 1.84161566727E-02 1.20615330420E-02 7.48794196851E-03 4.34910537103E-03 2.31984049080E-03 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