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 -3.84792392914 2S 2 0 0.80 0.75000000000 1.10000000000 -0.22057651078 2P 2 1 0.20 0.75000000000 1.10000000000 -0.08952793836 0 Version Number Li Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 3.00000000000 Z valence -14.58121131447 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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4.56236391928E-01 4.69362830770E-01 4.82778095365E-01 4.96481887161E-01 5.10473275311E-01 5.24750639144E-01 5.39311606503E-01 5.54152991464E-01 5.69270725275E-01 5.84659783197E-01 6.00314109622E-01 6.16226536321E-01 6.32388696363E-01 6.48790935941E-01 6.65422216923E-01 6.82270019303E-01 6.99320234060E-01 7.16557055601E-01 7.33962862898E-01 7.51518103809E-01 7.69201163483E-01 7.86988238607E-01 8.04853197121E-01 8.22767439337E-01 8.40699750566E-01 8.58616149579E-01 8.76479734785E-01 8.94250522887E-01 9.11885287257E-01 9.29337391396E-01 9.46556619356E-01 9.63489008006E-01 9.80076674552E-01 9.96257647578E-01 1.01196569782E+00 1.02713017453E+00 1.04167584522E+00 1.05552274088E+00 1.06858601662E+00 1.08077581400E+00 1.09199714839E+00 1.10214980771E+00 1.11112827217E+00 1.11882166525E+00 1.12511372661E+00 1.12988282719E+00 1.13300201820E+00 1.13433913166E+00 1.13375693206E+00 1.13111332482E+00 1.12626164109E+00 1.11905099294E+00 1.10932671597E+00 1.09693091471E+00 1.08170310719E+00 1.06348099967E+00 1.04210138387E+00 1.01740119187E+00 9.89218701916E-01 9.57394927855E-01 9.21775198213E-01 8.82210942586E-01 8.38561707876E-01 7.90697412226E-01 7.38500865240E-01 6.81870558670E-01 6.20723756149E-01 5.54999888154E-01 4.84664268920E-01 4.09712143821E-01 3.30173080578E-01 2.46115693881E-01 1.57652717283E-01 6.49463919919E-02 -3.17858271918E-02 -1.32265302752E-01 -2.36146007343E-01 -3.43008160045E-01 -4.52351779732E-01 -5.63590274064E-01 -6.76044196810E-01 -7.88935365457E-01 -9.01381542574E-01 -1.01239197584E+00 -1.12086411400E+00 -1.22558191869E+00 -1.32521626162E+00 -1.41832800101E+00 -1.50337445139E+00 -1.57872009661E+00 -1.64265255580E+00 -1.69340500703E+00 -1.72918648294E+00 -1.74822172028E+00 -1.74880253040E+00 -1.72935301749E+00 -1.68851136151E+00 -1.62523135692E+00 -1.53890744588E+00 -1.42952759836E+00 -1.29785915631E+00 -1.14567357526E+00 -9.76017033162E-01 -7.93534984262E-01 -6.04860305288E-01 -4.19074507404E-01 -2.48270140755E-01 -1.08082980096E-01 -1.96264961724E-02 1.15416403133E-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 4.49305723700E-01 1 2 9.28108810833E+00 2 2 2.52410819908E+01 3 3 7.78304962304E+00 3 4 -7.97259405248E+00 4 4 7.89135123763E+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)) 1.96787463761E+00 Q_int 0.00000000000E+00 2.04480098175E-09 8.31724388707E-09 1.90305114301E-08 3.44061867025E-08 5.46745576435E-08 8.00749321620E-08 1.10855964277E-07 1.47275991657E-07 1.89603384942E-07 2.38116909275E-07 2.93106098428E-07 3.54871641996E-07 4.23725786072E-07 4.99992747889E-07 5.84009144902E-07 6.76124438801E-07 7.76701394979E-07 8.86116557972E-07 1.00476074343E-06 1.13303954717E-06 1.27137387195E-06 1.42020047245E-06 1.57997251929E-06 1.75116018244E-06 1.93425123506E-06 2.12975167809E-06 2.33818638660E-06 2.56009977850E-06 2.79605650632E-06 3.04664217307E-06 3.31246407277E-06 3.59415195660E-06 3.89235882559E-06 4.20776175066E-06 4.54106272099E-06 4.89298952171E-06 5.26429664194E-06 5.65576621404E-06 6.06820898542E-06 6.50246532378E-06 6.95940625706E-06 7.43993454919E-06 7.94498581300E-06 8.47552966139E-06 9.03257089821E-06 9.61715075009E-06 1.02303481408E-05 1.08732810092E-05 1.15471076731E-05 1.22530282393E-05 1.29922860624E-05 1.37661692544E-05 1.45760122451E-05 1.54231973970E-05 1.63091566751E-05 1.72353733745E-05 1.82033839072E-05 1.92147796499E-05 2.02712088557E-05 2.13743786313E-05 2.25260569819E-05 2.37280749263E-05 2.49823286844E-05 2.62907819402E-05 2.76554681820E-05 2.90784931226E-05 3.05620372028E-05 3.21083581809E-05 3.37197938103E-05 3.53987646092E-05 3.71477767250E-05 3.89694248969E-05 4.08663955201E-05 4.28414698140E-05 4.48975271001E-05 4.70375481911E-05 4.92646188964E-05 5.15819336472E-05 5.39927992456E-05 5.65006387425E-05 5.91089954471E-05 6.18215370744E-05 6.46420600335E-05 6.75744938635E-05 7.06229058199E-05 7.37915056185E-05 7.70846503412E-05 8.05068495088E-05 8.40627703276E-05 8.77572431148E-05 9.15952669099E-05 9.55820152760E-05 9.97228423011E-05 1.04023288803E-04 1.08489088744E-04 1.13126175872E-04 1.17940690576E-04 1.22938986988E-04 1.28127640317E-04 1.33513454439E-04 1.39103469745E-04 1.44904971256E-04 1.50925497011E-04 1.57172846749E-04 1.63655090877E-04 1.70380579756E-04 1.77357953286E-04 1.84596150839E-04 1.92104421509E-04 1.99892334730E-04 2.07969791239E-04 2.16347034426E-04 2.25034662062E-04 2.34043638431E-04 2.43385306871E-04 2.53071402743E-04 2.63114066848E-04 2.73525859288E-04 2.84319773811E-04 2.95509252636E-04 3.07108201788E-04 3.19131006948E-04 3.31592549851E-04 3.44508225233E-04 3.57893958361E-04 3.71766223155E-04 3.86142060928E-04 4.01039099765E-04 4.16475574556E-04 4.32470347713E-04 4.49042930594E-04 4.66213505649E-04 4.84002949323E-04 5.02432855738E-04 5.21525561174E-04 5.41304169389E-04 5.61792577794E-04 5.83015504518E-04 6.04998516398E-04 6.27768057908E-04 6.51351481082E-04 6.75777076445E-04 7.01074105003E-04 7.27272831305E-04 7.54404557642E-04 7.82501659400E-04 8.11597621610E-04 8.41727076744E-04 8.72925843792E-04 9.05230968662E-04 9.38680765952E-04 9.73314862142E-04 1.00917424024E-03 1.04630128598E-03 1.08473983549E-03 1.12453522473E-03 1.16573434046E-03 1.20838567300E-03 1.25253937080E-03 1.29824729679E-03 1.34556308674E-03 1.39454220949E-03 1.44524202927E-03 1.49772187016E-03 1.55204308269E-03 1.60826911270E-03 1.66646557253E-03 1.72670031467E-03 1.78904350781E-03 1.85356771556E-03 1.92034797777E-03 1.98946189461E-03 2.06098971352E-03 2.13501441908E-03 2.21162182594E-03 2.29090067484E-03 2.37294273195E-03 2.45784289148E-03 2.54569928188E-03 2.63661337549E-03 2.73069010196E-03 2.82803796554E-03 2.92876916626E-03 3.03299972522E-03 3.14084961412E-03 3.25244288918E-03 3.36790782951E-03 3.48737708024E-03 3.61098780037E-03 3.73888181572E-03 3.87120577690E-03 4.00811132275E-03 4.14975524914E-03 4.29629968357E-03 4.44791226558E-03 4.60476633325E-03 4.76704111596E-03 4.93492193366E-03 5.10860040282E-03 5.28827464930E-03 5.47414952836E-03 5.66643685209E-03 5.86535562445E-03 6.07113228417E-03 6.28400095588E-03 6.50420370957E-03 6.73199082876E-03 6.96762108771E-03 7.21136203787E-03 7.46349030388E-03 7.72429188954E-03 7.99406249395E-03 8.27310783826E-03 8.56174400327E-03 8.86029777837E-03 9.16910702206E-03 9.48852103451E-03 9.81890094253E-03 1.01606200973E-02 1.05140644856E-02 1.08796331540E-02 1.12577386483E-02 1.16488074664E-02 1.20532805267E-02 1.24716136523E-02 1.29042780706E-02 1.33517609302E-02 1.38145658339E-02 1.42932133902E-02 1.47882417827E-02 1.53002073578E-02 1.58296852326E-02 1.63772699224E-02 1.69435759882E-02 1.75292387065E-02 1.81349147605E-02 1.87612829540E-02 1.94090449484E-02 2.00789260243E-02 2.07716758672E-02 2.14880693799E-02 2.22289075199E-02 2.29950181651E-02 2.37872570068E-02 2.46065084725E-02 2.54536866773E-02 2.63297364070E-02 2.72356341321E-02 2.81723890551E-02 2.91410441907E-02 3.01426774806E-02 3.11784029446E-02 3.22493718671E-02 3.33567740227E-02 3.45018389395E-02 3.56858372027E-02 3.69100817996E-02 3.81759295062E-02 3.94847823181E-02 4.08380889253E-02 4.22373462332E-02 4.36841009310E-02 4.51799511088E-02 4.67265479235E-02 4.83255973170E-02 4.99788617865E-02 5.16881622087E-02 5.34553797191E-02 5.52824576485E-02 5.71714035175E-02 5.91242910903E-02 6.11432624902E-02 6.32305303770E-02 6.53883801892E-02 6.76191724511E-02 6.99253451474E-02 7.23094161660E-02 7.47739858110E-02 7.73217393873E-02 7.99554498581E-02 8.26779805769E-02 8.54922880950E-02 8.84014250472E-02 9.14085431150E-02 9.45168960710E-02 9.77298429033E-02 1.01050851024E-01 1.04483499558E-01 1.08031482724E-01 1.11698613291E-01 1.15488826129E-01 1.19406181847E-01 1.23454870511E-01 1.27639215466E-01 1.31963677228E-01 1.36432857484E-01 1.41051503167E-01 1.45824510626E-01 1.50756929889E-01 1.55853969003E-01 1.61120998474E-01 1.66563555783E-01 1.72187349992E-01 1.77998266428E-01 1.84002371452E-01 1.90205917302E-01 1.96615347010E-01 2.03237299393E-01 2.10078614103E-01 2.17146336744E-01 2.24447724043E-01 2.31990249068E-01 2.39781606490E-01 2.47829717879E-01 2.56142737020E-01 2.64729055253E-01 2.73597306809E-01 2.82756374144E-01 2.92215393245E-01 3.01983758908E-01 3.12071129955E-01 3.22487434387E-01 3.33242874448E-01 3.44347931572E-01 3.55813371200E-01 3.67650247439E-01 3.79869907530E-01 3.92483996104E-01 4.05504459180E-01 4.18943547887E-01 4.32813821857E-01 4.47128152256E-01 4.61899724399E-01 4.77142039913E-01 4.92868918386E-01 5.09094498448E-01 5.25833238220E-01 5.43099915074E-01 5.60909624621E-01 5.79277778858E-01 5.98220103397E-01 6.17752633674E-01 6.37891710056E-01 6.58653971743E-01 6.80056349346E-01 7.02116056051E-01 7.24850577208E-01 7.48277658255E-01 7.72415290802E-01 7.97281696745E-01 8.22895310247E-01 8.49274757413E-01 8.76438833486E-01 9.04406477373E-01 9.33196743292E-01 9.62828769345E-01 9.93321742777E-01 1.02469486170E+00 1.05696729301E+00 1.09015812630E+00 1.12428632340E+00 1.15937066338E+00 1.19542968257E+00 1.23248160950E+00 1.27054429424E+00 1.30963513195E+00 1.34977098023E+00 1.39096807000E+00 1.43324190950E+00 1.47660718113E+00 1.52107763071E+00 1.56666594887E+00 1.61338364421E+00 1.66124090790E+00 1.71024646939E+00 1.76040744298E+00 1.81172916493E+00 1.86421502092E+00 1.91786626355E+00 1.97268181996E+00 2.02865808918E+00 2.08578872949E+00 2.14406443561E+00 2.20347270601E+00 2.26399760058E+00 2.32561948906E+00 2.38831479069E+00 2.45205570589E+00 2.51680994073E+00 2.58254042531E+00 2.64920502739E+00 2.71675626267E+00 2.78514100361E+00 2.85430018888E+00 2.92416853571E+00 2.99467425799E+00 3.06573879301E+00 3.13727654041E+00 3.20919461695E+00 3.28139263132E+00 3.35376248352E+00 3.42618819354E+00 3.49854576468E+00 3.57070308691E+00 3.64251988597E+00 3.71384772417E+00 3.78453005887E+00 3.85440236446E+00 3.92329232377E+00 3.99102009414E+00 4.05739865300E+00 4.12223422699E+00 4.18532680743E+00 4.24647075350E+00 4.30545548275E+00 4.36206624631E+00 4.41608498326E+00 4.46729124574E+00 4.51546318249E+00 4.56037856439E+00 4.60181583086E+00 4.63955513092E+00 4.67337932731E+00 4.70307492618E+00 4.72843288953E+00 4.74924928198E+00 4.76532569862E+00 4.77646941735E+00 4.78249321688E+00 4.78321480225E+00 4.77845578346E+00 4.76804016124E+00 4.75179228750E+00 4.72953428923E+00 4.70108297355E+00 4.66624627113E+00 4.62481932626E+00 4.57658040550E+00 4.52128687549E+00 4.45867159299E+00 4.38844015759E+00 4.31026959724E+00 4.22380918545E+00 4.12868421961E+00 4.02450371361E+00 3.91087305842E+00 3.78741276247E+00 3.65378437095E+00 3.50972454361E+00 3.35508799975E+00 3.18989955998E+00 3.01441476587E+00 2.82918746763E+00 2.63514127035E+00 2.43363975984E+00 2.22654796688E+00 2.01627460861E+00 1.80578142214E+00 1.59854272153E+00 1.39843581830E+00 1.20954228405E+00 1.03584307097E+00 8.80800216229E-01 7.46838842308E-01 6.34782409653E-01 5.43362109598E-01 4.69033272897E-01 4.06510121459E-01 3.50702929947E-01 2.99702430857E-01 2.53423658975E-01 2.11811582496E-01 1.74769717906E-01 1.42160162313E-01 1.13804410172E-01 8.94850497274E-02 6.89484249941E-02 5.19083334078E-02 3.80508058559E-02 2.70399832718E-02 1.85250608048E-02 1.21482152079E-02 7.55336215070E-03 4.39550616607E-03 2.35034595274E-03 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