Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 2 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 -4.44245760798 2P 2 1 6.00 0.90000000000 1.80000000000 -2.37792945410 3S 3 0 0.50 0.90000000000 1.80000000000 -0.38164352321 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 9.00000000000 Z valence -96.00210713911 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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6.85142304748E-06 7.38426964007E-06 7.95855586404E-06 8.57750115480E-06 9.24457724887E-06 9.96352271647E-06 1.07383670168E-05 1.15734537683E-05 1.24734591269E-05 1.34434271363E-05 1.44887887545E-05 1.56153973371E-05 1.68295594319E-05 1.81380691898E-05 1.95482489997E-05 2.10679846165E-05 2.27057750254E-05 2.44707744959E-05 2.63728448464E-05 2.84226126731E-05 3.06315228030E-05 3.30119035908E-05 3.55770383783E-05 3.83412297077E-05 4.13198895986E-05 4.45296119759E-05 4.79882726682E-05 5.17151223731E-05 5.57308913954E-05 6.00579073402E-05 6.47202108885E-05 6.97436881753E-05 7.51562143640E-05 8.09877959456E-05 8.72707462832E-05 9.40398436128E-05 1.01332529208E-04 1.09189107397E-04 1.17652948457E-04 1.26770740674E-04 1.36592719057E-04 1.47172942170E-04 1.58569573558E-04 1.70845186487E-04 1.84067101548E-04 1.98307720258E-04 2.13644919547E-04 2.30162445213E-04 2.47950341582E-04 2.67105423634E-04 2.87731760028E-04 3.09941206964E-04 3.33853971205E-04 3.59599208827E-04 3.87315680333E-04 4.17152420349E-04 4.49269482541E-04 4.83838715424E-04 5.21044584161E-04 5.61085074262E-04 6.04172605555E-04 6.50535047998E-04 7.00416771646E-04 7.54079767710E-04 8.11804845155E-04 8.73892874380E-04 9.40666122671E-04 1.01246965276E-03 1.08967279287E-03 1.17267068998E-03 1.26188594079E-03 1.35777027936E-03 1.46080637919E-03 1.57150968600E-03 1.69043036936E-03 1.81815530440E-03 1.95531014407E-03 2.10256144448E-03 2.26061883099E-03 2.43023723581E-03 2.61221911813E-03 2.80741672722E-03 3.01673437661E-03 3.24113062006E-03 3.48162047161E-03 3.73927742900E-03 4.01523545762E-03 4.31069076206E-03 4.62690331476E-03 4.96519817097E-03 5.32696634935E-03 5.71366532740E-03 6.12681901274E-03 6.56801702816E-03 7.03891336864E-03 7.54122397923E-03 8.07672349750E-03 8.64724061463E-03 9.25465209481E-03 9.90087516280E-03 1.05878579375E-02 1.13175677493E-02 1.20919769725E-02 1.29130459422E-02 1.37827028143E-02 1.47028195858E-02 1.56751841637E-02 1.67014677141E-02 1.77831868386E-02 1.89216600165E-02 2.01179574461E-02 2.13728438716E-02 2.26867133628E-02 2.40595154298E-02 2.54906715218E-02 2.69789810555E-02 2.85225160892E-02 3.01185037277E-02 3.17631952452E-02 3.34517212169E-02 3.51779316627E-02 3.69342205175E-02 3.87113339663E-02 4.04981619030E-02 4.22815128716E-02 4.40458720399E-02 4.57731434950E-02 4.74423774770E-02 4.90294847110E-02 5.05069404793E-02 5.18434819745E-02 5.30038038504E-02 5.39482586779E-02 5.46325695012E-02 5.50075656815E-02 5.50189529151E-02 5.46071338797E-02 5.37070959321E-02 5.22483883122E-02 5.01552130324E-02 4.73466586004E-02 4.37371101326E-02 3.92368731843E-02 3.37530541376E-02 2.71907440709E-02 1.94545569156E-02 1.04505774836E-02 8.87758114673E-05 -1.17140531274E-02 -2.50307678146E-02 -3.99197242402E-02 -5.64199413720E-02 -7.45455583962E-02 -9.42795743972E-02 -1.15566890200E-01 -1.38306711847E-01 -1.62344426030E-01 -1.87463123554E-01 -2.13375029056E-01 -2.39713192352E-01 -2.66023916921E-01 -2.91760533460E-01 -3.16279281706E-01 -3.38838224811E-01 -3.58600292277E-01 -3.74641705912E-01 -3.85967179712E-01 -3.91533366334E-01 -3.90282017592E-01 -3.81184185047E-01 -3.63296451410E-01 -3.35829576938E-01 -2.98228984786E-01 -2.50265096079E-01 -1.92129561359E-01 -1.24530839605E-01 -4.87792901738E-02 3.31519975672E-02 1.18608863773E-01 2.04303049183E-01 2.86451361552E-01 3.61036308581E-01 4.24216410101E-01 4.72907296988E-01 5.05537946577E-01 5.22955298543E-01 5.29399388654E-01 5.33394093423E-01 5.48290981002E-01 5.92065777140E-01 6.85810099312E-01 8.50220349087E-01 1.09934058277E+00 1.43102740027E+00 1.81437525122E+00 2.17621420240E+00 2.39273661925E+00 2.29981286349E+00 1.75467555200E+00 7.97123841498E-01 5.11284157520E-02 -3.91414593363E-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 -4.20280975680E+00 1 2 1.71270959230E+00 2 2 2.87073679181E+00 3 3 6.23366398581E+00 3 4 -1.61029569671E+01 4 4 3.18673226548E+01 5 5 1.07627815113E+01 5 6 4.48423209223E+00 6 6 1.45494089975E+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)) 9.86428642542E-01 Q_int 0.00000000000E+00 2.84652502743E-16 1.16761648170E-15 2.69434488921E-15 4.91299517848E-15 7.87457743613E-15 1.16331103494E-14 1.62457854159E-14 2.17731398241E-14 2.82792384568E-14 3.58318654904E-14 4.45027260894E-14 5.43676587209E-14 6.55068586399E-14 7.80051131261E-14 9.19520490811E-14 1.07442393629E-13 1.24576248392E-13 1.43459378157E-13 1.64203514665E-13 1.86926676327E-13 2.11753504673E-13 2.38815618411E-13 2.68251986010E-13 3.00209317753E-13 3.34842478285E-13 3.72314920704E-13 4.12799143312E-13 4.56477170203E-13 5.03541056917E-13 5.54193422452E-13 6.08648009008E-13 6.67130270883E-13 7.29877994033E-13 7.97141947886E-13 8.69186571063E-13 9.46290692771E-13 1.02874829170E-12 1.11686929435E-12 1.21098041487E-12 1.31142603849E-12 1.41856915080E-12 1.53279231535E-12 1.65449870187E-12 1.78411316788E-12 1.92208339642E-12 2.06888109272E-12 2.22500324289E-12 2.39097343785E-12 2.56734326585E-12 2.75469377709E-12 2.95363702417E-12 3.16481768227E-12 3.38891475320E-12 3.62664335761E-12 3.87875661986E-12 4.14604765046E-12 4.42935163089E-12 4.72954800629E-12 5.04756279141E-12 5.38437099578E-12 5.74099917407E-12 6.11852810830E-12 6.51809562845E-12 6.94089957883E-12 7.38820093744E-12 7.86132709650E-12 8.36167531213E-12 8.89071633215E-12 9.44999821095E-12 1.00411503212E-11 1.06658875723E-11 1.13260148469E-11 1.20234316651E-11 1.27601370905E-11 1.35382348878E-11 1.43599389473E-11 1.52275789880E-11 1.61436065552E-11 1.71106013272E-11 1.81312777460E-11 1.92084919904E-11 2.03452493080E-11 2.15447117246E-11 2.28102061505E-11 2.41452329046E-11 2.55534746764E-11 2.70388059507E-11 2.86053029159E-11 3.02572538834E-11 3.19991702423E-11 3.38357979781E-11 3.57721297846E-11 3.78134177977E-11 3.99651869855E-11 4.22332492260E-11 4.46237181098E-11 4.71430245037E-11 4.97979329142E-11 5.25955586935E-11 5.55433861291E-11 5.86492874640E-11 6.19215428948E-11 6.53688615975E-11 6.90004038342E-11 7.28258041963E-11 7.68551960422E-11 8.10992371909E-11 8.55691369357E-11 9.02766844469E-11 9.52342786330E-11 1.00454959537E-10 1.05952441345E-10 1.11741147093E-10 1.17836245152E-10 1.24253687591E-10 1.31010250512E-10 1.38123576454E-10 1.45612218975E-10 1.53495689522E-10 1.61794506719E-10 1.70530248168E-10 1.79725604929E-10 1.89404438784E-10 1.99591842449E-10 2.10314202873E-10 2.21599267794E-10 2.33476215705E-10 2.45975729415E-10 2.59130073389E-10 2.72973175056E-10 2.87540710293E-10 3.02870193293E-10 3.19001071055E-10 3.35974822714E-10 3.53835063978E-10 3.72627656925E-10 3.92400825428E-10 4.13205276514E-10 4.35094327948E-10 4.58124042362E-10 4.82353368276E-10 5.07844288347E-10 5.34661975234E-10 5.62874955455E-10 5.92555281662E-10 6.23778713746E-10 6.56624909246E-10 6.91177623518E-10 7.27524920185E-10 7.65759392383E-10 8.05978395354E-10 8.48284290981E-10 8.92784704868E-10 9.39592796605E-10 9.88827543910E-10 1.04061404134E-09 1.09508381433E-09 1.15237514935E-09 1.21263344099E-09 1.27601155687E-09 1.34267022123E-09 1.41277841826E-09 1.48651381608E-09 1.56406321246E-09 1.64562300344E-09 1.73139967597E-09 1.82161032583E-09 1.91648320213E-09 2.01625827966E-09 2.12118786075E-09 2.23153720786E-09 2.34758520870E-09 2.46962507543E-09 2.59796507975E-09 2.73292932567E-09 2.87485856193E-09 3.02411103612E-09 3.18106339255E-09 3.34611161621E-09 3.51967202514E-09 3.70218231372E-09 3.89410264941E-09 4.09591682580E-09 4.30813347482E-09 4.53128734100E-09 4.76594062122E-09 5.01268437311E-09 5.27213999570E-09 5.54496078596E-09 5.83183357525E-09 6.13348044963E-09 6.45066055846E-09 6.78417201566E-09 7.13485389856E-09 7.50358834927E-09 7.89130278370E-09 8.29897221404E-09 8.72762169019E-09 9.17832886646E-09 9.65222669993E-09 1.01505062871E-08 1.06744198463E-08 1.12252838522E-08 1.18044823325E-08 1.24134703322E-08 1.30537775565E-08 1.37270122002E-08 1.44348649731E-08 1.51791133328E-08 1.59616259332E-08 1.67843673026E-08 1.76494027605E-08 1.85589035871E-08 1.95151524578E-08 2.05205491565E-08 2.15776165814E-08 2.26890070593E-08 2.38575089836E-08 2.50860537923E-08 2.63777233046E-08 2.77357574324E-08 2.91635622888E-08 3.06647187113E-08 3.22429912221E-08 3.39023374489E-08 3.56469180272E-08 3.74811070115E-08 3.94095028200E-08 4.14369397409E-08 4.35685000274E-08 4.58095266149E-08 4.81656364886E-08 5.06427347371E-08 5.32470293272E-08 5.59850466351E-08 5.88636477752E-08 6.18900457654E-08 6.50718235727E-08 6.84169530844E-08 7.19338150515E-08 7.56312200554E-08 7.95184305492E-08 8.36051840292E-08 8.79017173944E-08 9.24187925560E-08 9.71677233582E-08 1.02160403881E-07 1.07409338195E-07 1.12927671637E-07 1.18729223695E-07 1.24828522579E-07 1.31240841559E-07 1.37982237170E-07 1.45069589379E-07 1.52520643805E-07 1.60354056106E-07 1.68589438649E-07 1.77247409557E-07 1.86349644289E-07 1.95918929855E-07 2.05979221807E-07 2.16555704161E-07 2.27674852391E-07 2.39364499641E-07 2.51653906348E-07 2.64573833424E-07 2.78156619195E-07 2.92436260281E-07 3.07448496629E-07 3.23230900898E-07 3.39822972435E-07 3.57266236065E-07 3.75604345945E-07 3.94883194748E-07 4.15151028441E-07 4.36458566946E-07 4.58859130996E-07 4.82408775487E-07 5.07166429668E-07 5.33194044527E-07 5.60556747723E-07 5.89323006468E-07 6.19564798761E-07 6.51357793397E-07 6.84781539209E-07 7.19919664012E-07 7.56860083749E-07 7.95695222355E-07 8.36522242902E-07 8.79443290586E-07 9.24565748182E-07 9.72002504587E-07 1.02187223714E-06 1.07429970842E-06 1.12941607824E-06 1.18735923165E-06 1.24827412380E-06 1.31231314239E-06 1.37963648879E-06 1.45041257867E-06 1.52481846315E-06 1.60304027158E-06 1.68527367699E-06 1.77172438544E-06 1.86260865042E-06 1.95815381365E-06 2.05859887358E-06 2.16419508311E-06 2.27520657784E-06 2.39191103663E-06 2.51460037599E-06 2.64358148006E-06 2.77917696805E-06 2.92172600100E-06 3.07158512989E-06 3.22912918728E-06 3.39475222466E-06 3.56886849776E-06 3.75191350255E-06 3.94434506419E-06 4.14664448192E-06 4.35931773259E-06 4.58289673593E-06 4.81794068469E-06 5.06503744290E-06 5.32480501596E-06 5.59789309599E-06 5.88498468640E-06 6.18679780988E-06 6.50408730380E-06 6.83764670773E-06 7.18831024780E-06 7.55695492264E-06 7.94450269641E-06 8.35192280417E-06 8.78023417552E-06 9.23050798239E-06 9.70387031759E-06 1.02015050106E-05 1.07246565875E-05 1.12746333834E-05 1.18528108134E-05 1.24606348119E-05 1.30996254483E-05 1.37713807276E-05 1.44775805862E-05 1.52199910925E-05 1.60004688628E-05 1.68209657033E-05 1.76835334908E-05 1.85903293030E-05 1.95436208118E-05 2.05457919535E-05 2.15993488892E-05 2.27069262714E-05 2.38712938308E-05 2.50953633020E-05 2.63821957034E-05 2.77350089904E-05 2.91571861013E-05 3.06522834148E-05 3.22240396425E-05 3.38763851756E-05 3.56134519117E-05 3.74395835851E-05 3.93593466264E-05 4.13775415793E-05 4.34992151016E-05 4.57296725826E-05 4.80744914058E-05 5.05395348929E-05 5.31309669611E-05 5.58552675323E-05 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