Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 12 1 2006 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.90000000000 1.80000000000 -4.41631532029 2P 2 1 6.00 0.90000000000 1.80000000000 -2.36368177311 3S 3 0 0.50 0.90000000000 1.80000000000 -0.37919241485 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 9.00000000000 Z valence -95.92319250023 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 819 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 6.00 3S 0 1.00 0.00000000000E+00 5.20186466933E-09 1.05354151697E-08 1.60039851438E-08 2.16109926260E-08 2.73599421783E-08 3.32544270814E-08 3.92981315803E-08 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6.60505027991E-06 7.11871983058E-06 7.67233695745E-06 8.26900511993E-06 8.91207127789E-06 9.60513868267E-06 1.03520926837E-05 1.11571194787E-05 1.20247269163E-05 1.29597783703E-05 1.39675072737E-05 1.50535580441E-05 1.62240085605E-05 1.74854084183E-05 1.88448173710E-05 2.03098348428E-05 2.18886557117E-05 2.35901025068E-05 2.54236832329E-05 2.73996394777E-05 2.95290054438E-05 3.18236637520E-05 3.42964194272E-05 3.69610589198E-05 3.98324386335E-05 4.29265538146E-05 4.62606358311E-05 4.98532410521E-05 5.37243505551E-05 5.78954894477E-05 6.23898261578E-05 6.72323170956E-05 7.24498290529E-05 7.80712847967E-05 8.41278321525E-05 9.06529931839E-05 9.76828563773E-05 1.05256269397E-04 1.13415037132E-04 1.22204159523E-04 1.31672055488E-04 1.41870829863E-04 1.52856541589E-04 1.64689501253E-04 1.77434594109E-04 1.91161600099E-04 2.05945577458E-04 2.21867239343E-04 2.39013366177E-04 2.57477268560E-04 2.77359238941E-04 2.98767077302E-04 3.21816632896E-04 3.46632367843E-04 3.73348011100E-04 4.02107177822E-04 4.33064106608E-04 4.66384396419E-04 5.02245801032E-04 5.40839095145E-04 5.82368964342E-04 6.27054968063E-04 6.75132564569E-04 7.26854180165E-04 7.82490361540E-04 8.42330984385E-04 9.06686512546E-04 9.75889379799E-04 1.05029535961E-03 1.13028510659E-03 1.21626567761E-03 1.30867219502E-03 1.40796954590E-03 1.51465416581E-03 1.62925590097E-03 1.75233990947E-03 1.88450866465E-03 2.02640397569E-03 2.17870907357E-03 2.34215076316E-03 2.51750152345E-03 2.70558171574E-03 2.90726170776E-03 3.12346399068E-03 3.35516528086E-03 3.60339843890E-03 3.86925436758E-03 4.15388367172E-03 4.45849811354E-03 4.78437182276E-03 5.13284210090E-03 5.50530986422E-03 5.90323953210E-03 6.32815831133E-03 6.78165476382E-03 7.26537648053E-03 7.78102675967E-03 8.33036010200E-03 8.91517629038E-03 9.53731295437E-03 1.01986361795E-02 1.09010291109E-02 1.16463781155E-02 1.24365561162E-02 1.32734029707E-02 1.41587021078E-02 1.50941533555E-02 1.60813411658E-02 1.71216978318E-02 1.82164611632E-02 1.93666257351E-02 2.05728873622E-02 2.18355797913E-02 2.31546029031E-02 2.45293417968E-02 2.59585755060E-02 2.74403749216E-02 2.89719887297E-02 3.05497165052E-02 3.21687684001E-02 3.38231101276E-02 3.55052930679E-02 3.72062685605E-02 3.89151860740E-02 4.06191753947E-02 4.23031124856E-02 4.39493702712E-02 4.55375550236E-02 4.70442304191E-02 4.84426317769E-02 4.97023741637E-02 5.07891591049E-02 5.16644860596E-02 5.22853766534E-02 5.26041211667E-02 5.25680595798E-02 5.21194114625E-02 5.11951723931E-02 4.97270973166E-02 4.76417955066E-02 4.48609649113E-02 4.13017986444E-02 3.68776002879E-02 3.14986491347E-02 2.50733616857E-02 1.75097983389E-02 8.71756954947E-03 -1.38980348899E-03 -1.28920164640E-02 -2.58585426762E-02 -4.03445760125E-02 -5.63863129689E-02 -7.39955450930E-02 -9.31535528442E-02 -1.13804319756E-01 -1.35847125382E-01 -1.59128623762E-01 -1.83434579717E-01 -2.08481512898E-01 -2.33908597301E-01 -2.59270277004E-01 -2.84030191674E-01 -3.07557152944E-01 -3.29124072821E-01 -3.47910909493E-01 -3.63012852725E-01 -3.73455102715E-01 -3.78215676322E-01 -3.76257670291E-01 -3.66572274250E-01 -3.48233500214E-01 -3.20465006877E-01 -2.82718463409E-01 -2.34761524030E-01 -1.76771575962E-01 -1.09428898314E-01 -3.39996765525E-02 4.76045162477E-02 1.32808487629E-01 2.18418629185E-01 3.00757686188E-01 3.75917543294E-01 4.40157433210E-01 4.90468045028E-01 5.25305673061E-01 5.45470230665E-01 5.55051147335E-01 5.62290084320E-01 5.80104544911E-01 6.25881983980E-01 7.20001193519E-01 8.82400684882E-01 1.12647026158E+00 1.44974885346E+00 1.82166492702E+00 2.17038731096E+00 2.37471031567E+00 2.27423266998E+00 1.73020477792E+00 7.84439147475E-01 5.06481731421E-02 -3.95315015514E-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 9 Number of nonzero Dij 1 1 -4.35486269059E+00 1 2 1.57870178608E+00 2 2 3.00482779283E+00 3 3 6.12690760702E+00 3 4 -1.71054124462E+01 4 4 3.62523133995E+01 5 5 1.09331463220E+01 5 6 4.36907228118E+00 6 6 1.33485283415E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) 1.05994701670E+00 Q_int 0.00000000000E+00 3.11294080422E-16 1.27689760481E-15 2.94651761901E-15 5.37281879296E-15 8.61158541754E-15 1.27218919692E-14 1.77662826886E-14 2.38109606419E-14 3.09259867579E-14 3.91854893603E-14 4.86678847393E-14 5.94561093372E-14 7.16378641506E-14 8.53058719835E-14 1.00558148218E-13 1.17498285807E-13 1.36235755217E-13 1.56886220114E-13 1.79571869586E-13 2.04421767779E-13 2.31572221842E-13 2.61167169117E-13 2.93358584595E-13 3.28306909665E-13 3.66181503270E-13 4.07161116628E-13 4.51434392735E-13 4.99200391926E-13 5.50669144859E-13 6.06062234323E-13 6.65613407362E-13 7.29569219293E-13 7.98189711255E-13 8.71749123024E-13 9.50536642912E-13 1.03485719668E-12 1.12503227747E-12 1.22140081884E-12 1.32432011320E-12 1.43416677794E-12 1.55133777170E-12 1.67625146341E-12 1.80934875679E-12 1.95109427323E-12 2.10197759590E-12 2.26251457849E-12 2.43324872170E-12 2.61475262109E-12 2.80762948988E-12 3.01251476070E-12 3.23007777019E-12 3.46102353083E-12 3.70609459449E-12 3.96607301234E-12 4.24178239617E-12 4.53409008633E-12 4.84390943173E-12 5.17220218772E-12 5.51998103787E-12 5.88831224608E-12 6.27831844573E-12 6.69118157280E-12 7.12814595061E-12 7.59052153369E-12 8.07968731920E-12 8.59709493441E-12 9.14427240931E-12 9.72282814392E-12 1.03344550802E-11 1.09809350892E-11 1.16641435846E-11 1.23860543737E-11 1.31487447594E-11 1.39544009041E-11 1.48053234710E-11 1.57039335556E-11 1.66527789232E-11 1.76545405674E-11 1.87120396072E-11 1.98282445382E-11 2.10062788586E-11 2.22494290872E-11 2.35611531943E-11 2.49450894668E-11 2.64050658300E-11 2.79451096488E-11 2.95694580339E-11 3.12825686779E-11 3.30891312494E-11 3.49940793734E-11 3.70026032283E-11 3.91201627905E-11 4.13525017610E-11 4.37056622079E-11 4.61859999625E-11 4.88002008067E-11 5.15552974934E-11 5.44586876421E-11 5.75181525544E-11 6.07418769972E-11 6.41384700031E-11 6.77169867399E-11 7.14869515044E-11 7.54583818983E-11 7.96418142465E-11 8.40483303222E-11 8.86895854453E-11 9.35778380242E-11 9.87259806170E-11 1.04147572588E-10 1.09856874440E-10 1.15868883917E-10 1.22199373954E-10 1.28864932580E-10 1.35883004874E-10 1.43271937067E-10 1.51051022923E-10 1.59240552488E-10 1.67861863353E-10 1.76937394546E-10 1.86490743190E-10 1.96546724078E-10 2.07131432294E-10 2.18272309065E-10 2.29998210984E-10 2.42339482792E-10 2.55328033893E-10 2.68997418805E-10 2.83382921730E-10 2.98521645480E-10 3.14452604955E-10 3.31216825427E-10 3.48857445870E-10 3.67419827591E-10 3.86951668440E-10 4.07503122875E-10 4.29126928205E-10 4.51878537298E-10 4.75816258103E-10 5.01001400345E-10 5.27498429730E-10 5.55375130079E-10 5.84702773777E-10 6.15556300970E-10 6.48014507956E-10 6.82160245248E-10 7.18080625799E-10 7.55867243910E-10 7.95616405371E-10 8.37429369418E-10 8.81412603096E-10 9.27678048679E-10 9.76343404808E-10 1.02753242206E-09 1.08137521367E-09 1.13800858222E-09 1.19757636304E-09 1.26022978530E-09 1.32612785155E-09 1.39543773679E-09 1.46833520801E-09 1.54500506517E-09 1.62564160494E-09 1.71044910812E-09 1.79964235212E-09 1.89344714968E-09 1.99210091532E-09 2.09585326071E-09 2.20496662072E-09 2.31971691148E-09 2.44039422224E-09 2.56730354276E-09 2.70076552789E-09 2.84111730150E-09 2.98871330160E-09 3.14392616873E-09 3.30714768006E-09 3.47878973131E-09 3.65928536902E-09 3.84908987583E-09 4.04868191138E-09 4.25856471176E-09 4.47926735041E-09 4.71134606382E-09 4.95538564503E-09 5.21200090883E-09 5.48183823189E-09 5.76557717204E-09 6.06393217051E-09 6.37765434149E-09 6.70753335349E-09 7.05439940719E-09 7.41912531464E-09 7.80262868525E-09 8.20587422371E-09 8.62987614593E-09 9.07570071871E-09 9.54446892978E-09 1.00373592948E-08 1.05556108079E-08 1.11005260445E-08 1.16734744220E-08 1.22758956285E-08 1.29093032274E-08 1.35752884463E-08 1.42755241606E-08 1.50117690812E-08 1.57858721573E-08 1.65997772045E-08 1.74555277705E-08 1.83552722502E-08 1.93012692633E-08 2.02958933073E-08 2.13416407009E-08 2.24411358317E-08 2.35971377243E-08 2.48125469457E-08 2.60904128644E-08 2.74339412815E-08 2.88465024537E-08 3.03316395272E-08 3.18930774047E-08 3.35347320660E-08 3.52607203677E-08 3.70753703450E-08 3.89832320410E-08 4.09890888928E-08 4.30979696999E-08 4.53151612074E-08 4.76462213338E-08 5.00969930776E-08 5.26736191361E-08 5.53825572752E-08 5.82305964858E-08 6.12248739695E-08 6.43728929954E-08 6.76825416716E-08 7.11621126803E-08 7.48203240243E-08 7.86663408372E-08 8.27097983121E-08 8.69608258057E-08 9.14300721791E-08 9.61287324372E-08 1.01068575734E-07 1.06261974814E-07 1.11721936964E-07 1.17462136552E-07 1.23496949231E-07 1.29841487902E-07 1.36511640516E-07 1.43524109821E-07 1.50896455137E-07 1.58647136282E-07 1.66795559747E-07 1.75362127236E-07 1.84368286701E-07 1.93836585987E-07 2.03790729229E-07 2.14255636149E-07 2.25257504379E-07 2.36823874993E-07 2.48983701390E-07 2.61767421712E-07 2.75207034977E-07 2.89336181115E-07 3.04190225102E-07 3.19806345414E-07 3.36223627019E-07 3.53483159128E-07 3.71628137961E-07 3.90703974790E-07 4.10758409511E-07 4.31841630044E-07 4.54006397855E-07 4.77308179914E-07 5.01805287418E-07 5.27559021625E-07 5.54633827171E-07 5.83097453241E-07 6.13021123008E-07 6.44479711758E-07 6.77551934148E-07 7.12320541068E-07 7.48872526588E-07 7.87299345530E-07 8.27697142180E-07 8.70166990734E-07 9.14815148079E-07 9.61753319517E-07 1.01109893813E-06 1.06297545847E-06 1.11751266526E-06 1.17484699804E-06 1.23512189229E-06 1.29848813819E-06 1.36510425770E-06 1.43513690100E-06 1.50876126324E-06 1.58616152265E-06 1.66753130116E-06 1.75307414856E-06 1.84300405159E-06 1.93754596898E-06 2.03693639412E-06 2.14142394636E-06 2.25126999282E-06 2.36674930196E-06 2.48815073070E-06 2.61577794677E-06 2.74995018810E-06 2.89100306111E-06 3.03928937998E-06 3.19518004893E-06 3.35906498970E-06 3.53135411666E-06 3.71247836182E-06 3.90289075246E-06 4.10306754399E-06 4.31350941091E-06 4.53474269880E-06 4.76732074049E-06 5.01182523977E-06 5.26886772600E-06 5.53909108329E-06 5.82317115811E-06 6.12181844929E-06 6.43577988470E-06 6.76584068901E-06 7.11282634715E-06 7.47760466857E-06 7.86108795716E-06 8.26423529257E-06 8.68805492841E-06 9.13360681343E-06 9.60200524191E-06 1.00944216400E-05 1.06120874950E-05 1.11562974344E-05 1.17284124634E-05 1.23298633679E-05 1.29621542920E-05 1.36268664996E-05 1.43256623276E-05 1.50602893430E-05 1.58325847121E-05 1.66444797947E-05 1.74980049729E-05 1.83952947281E-05 1.93385929777E-05 2.03302586861E-05 2.13727717627E-05 2.24687392628E-05 2.36209019055E-05 2.48321409273E-05 2.61054852850E-05 2.74441192296E-05 2.88513902677E-05 3.03308175310E-05 3.18861005747E-05 3.35211286274E-05 3.52399903150E-05 3.70469838826E-05 3.89466279409E-05 4.09436727633E-05 4.30431121618E-05 4.52501959723E-05 4.75704431787E-05 5.00096557110E-05 5.25739329499E-05 5.52696869745E-05 5.81036585927E-05 6.10829341917E-05 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