Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 1.00 10.00000000000 1.50000000000 -0.21123404999 2P 2 1 0.00 10.00000000000 1.50000000000 -0.08011882409 0 Version Number Li Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 1.00000000000 Z valence -1.68310886964 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 751 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 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 4.33541550030E-05 4.91912424510E-05 5.51264299192E-05 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1.44692344321E-08 1.81333686026E-08 2.23245461233E-08 2.70887975623E-08 3.24317784528E-08 3.83843947858E-08 4.49918097930E-08 5.22505797488E-08 6.02293997111E-08 6.89329283210E-08 7.83898103327E-08 8.86631063893E-08 9.97605635311E-08 1.11736258493E-07 1.24589751992E-07 1.38454941436E-07 1.53220801347E-07 1.69098273219E-07 1.85992281200E-07 2.04034138988E-07 2.23243153438E-07 2.43637949354E-07 2.65336261097E-07 2.88325725238E-07 3.12727708622E-07 3.38466873126E-07 3.65843029904E-07 3.94600498664E-07 4.25102837280E-07 4.57198709550E-07 4.91089767736E-07 5.26767272159E-07 5.64326438563E-07 6.03883436151E-07 6.45476786443E-07 6.89139985737E-07 7.35050776811E-07 7.83274421689E-07 8.33817470396E-07 8.86903126617E-07 9.42516723778E-07 1.00081239712E-06 1.06189440009E-06 1.12588254067E-06 1.19281294265E-06 1.26287564688E-06 1.33622778864E-06 1.41283747780E-06 1.49299832136E-06 1.57671432876E-06 1.66428085248E-06 1.75566634344E-06 1.85111460558E-06 1.95075889503E-06 2.05471085546E-06 2.16333409949E-06 2.27651379166E-06 2.39450043148E-06 2.51777986306E-06 2.64601868115E-06 2.77986186774E-06 2.91924963077E-06 3.06459328949E-06 3.21586267109E-06 3.37352494961E-06 3.53758015843E-06 3.70857730428E-06 3.88635882283E-06 4.07161761905E-06 4.26428911060E-06 4.46471824387E-06 4.67349625832E-06 4.89020703690E-06 5.11614703713E-06 5.35071248265E-06 5.59479533019E-06 5.84853463369E-06 6.11226260339E-06 6.38642310303E-06 6.67140557435E-06 6.96741976121E-06 7.27520421995E-06 7.59473343615E-06 7.92694111435E-06 8.27180848148E-06 8.63015085427E-06 9.00214206970E-06 9.38871311459E-06 9.78974055512E-06 1.02063815365E-05 1.06389340692E-05 1.10877750920E-05 1.15538459252E-05 1.20374951032E-05 1.25394914742E-05 1.30602969079E-05 1.36009952797E-05 1.41618025596E-05 1.47437405232E-05 1.53473976855E-05 1.59737387088E-05 1.66233767720E-05 1.72971460375E-05 1.79962972103E-05 1.87208322594E-05 1.94726512123E-05 2.02521597326E-05 2.10604329553E-05 2.18985579645E-05 2.27674751163E-05 2.36683217233E-05 2.46023286553E-05 2.55704939401E-05 2.65740970334E-05 2.76142611892E-05 2.86926749963E-05 2.98101126886E-05 3.09683868830E-05 3.21685436514E-05 3.34127273100E-05 3.47013668015E-05 3.60371725182E-05 3.74212231255E-05 3.88550420791E-05 4.03408906519E-05 4.18800323030E-05 4.34747288034E-05 4.51268554704E-05 4.68381004906E-05 4.86109842521E-05 5.04473521101E-05 5.23495333062E-05 5.43195394469E-05 5.63602963099E-05 5.84737916462E-05 6.06626470554E-05 6.29296955715E-05 6.52771287161E-05 6.77085083509E-05 7.02261015926E-05 7.28332112333E-05 7.55326648642E-05 7.83281609173E-05 8.12225485108E-05 8.42192959687E-05 8.73223555581E-05 9.05349727915E-05 9.38608872000E-05 9.73046412335E-05 1.00869561207E-04 1.04560089114E-04 1.08381125609E-04 1.12335967274E-04 1.16430521653E-04 1.20668689676E-04 1.25055997540E-04 1.29597213073E-04 1.34297794884E-04 1.39163286501E-04 1.44199230389E-04 1.49411705346E-04 1.54806521079E-04 1.60390306264E-04 1.66168890122E-04 1.72150101426E-04 1.78339722343E-04 1.84745664789E-04 1.91375164827E-04 1.98235831626E-04 2.05335593280E-04 2.12682929559E-04 2.20285949095E-04 2.28153768416E-04 2.36295272770E-04 2.44719971717E-04 2.53437582652E-04 2.62457899884E-04 2.71791857665E-04 2.81449538553E-04 2.91442613282E-04 3.01782201677E-04 3.12480476703E-04 3.23549280070E-04 3.35001913896E-04 3.46851029056E-04 3.59110433931E-04 3.71794104834E-04 3.84916533210E-04 3.98493034220E-04 4.12538503913E-04 4.27069736270E-04 4.42102847838E-04 4.57655046639E-04 4.73744313842E-04 4.90389036593E-04 5.07607711304E-04 5.25420470474E-04 5.43847620683E-04 5.62909519790E-04 5.82628762603E-04 6.03027137611E-04 6.24127880101E-04 6.45955576541E-04 6.68534234708E-04 6.91889847455E-04 7.16049305747E-04 7.41039331003E-04 7.66888704415E-04 7.93626583188E-04 8.21283745862E-04 8.49890468657E-04 8.79480309013E-04 9.10086123318E-04 9.41742670132E-04 9.74485987162E-04 1.00835252478E-03 1.04338126870E-03 1.07961156581E-03 1.11708408959E-03 1.15584130470E-03 1.19592735044E-03 1.23738664118E-03 1.28026701080E-03 1.32461577146E-03 1.37048345329E-03 1.41792203190E-03 1.46698434258E-03 1.51772590049E-03 1.57020397995E-03 1.62447739334E-03 1.68060749265E-03 1.73865712259E-03 1.79869161480E-03 1.86077883641E-03 1.92498782516E-03 1.99139134091E-03 2.06006392985E-03 2.13108207142E-03 2.20452623485E-03 2.28047823202E-03 2.35902365855E-03 2.44025050066E-03 2.52424943353E-03 2.61111486570E-03 2.70094458947E-03 2.79383796268E-03 2.88990035336E-03 2.98923803397E-03 3.09196328351E-03 3.19818999542E-03 3.30803748874E-03 3.42162846695E-03 3.53908945515E-03 3.66055238088E-03 3.78615206572E-03 3.91602927686E-03 4.05032840515E-03 4.18919986881E-03 4.33279774407E-03 4.48128300446E-03 4.63482005960E-03 4.79358084735E-03 4.95774123804E-03 5.12748490362E-03 5.30299975060E-03 5.48448153882E-03 5.67213188262E-03 5.86615929877E-03 6.06677896358E-03 6.27421446529E-03 6.48869501171E-03 6.71045922742E-03 6.93975280787E-03 7.17682967934E-03 7.42195305077E-03 7.67539367429E-03 7.93743273206E-03 8.20835942075E-03 8.48847400192E-03 8.77808547509E-03 9.07751434183E-03 9.38709058415E-03 9.70715603550E-03 1.00380640904E-02 1.03801784687E-02 1.07338772214E-02 1.10995488288E-02 1.14775959749E-02 1.18684341874E-02 1.22724931691E-02 1.26902162791E-02 1.31220618961E-02 1.35685039802E-02 1.40300310960E-02 1.45071489788E-02 1.50003791492E-02 1.55102619158E-02 1.60373523469E-02 1.65822276833E-02 1.71454806031E-02 1.77277254226E-02 1.83295954948E-02 1.89517459979E-02 1.95948514721E-02 2.02596112625E-02 2.09467449246E-02 2.16569973156E-02 2.23911358790E-02 2.31499548273E-02 2.39342719373E-02 2.47449334900E-02 2.55828112874E-02 2.64488067879E-02 2.73438492980E-02 2.82688982376E-02 2.92249439364E-02 3.02130087006E-02 3.12341460871E-02 3.22894450968E-02 3.33800271727E-02 3.45070515320E-02 3.56717112804E-02 3.68752399638E-02 3.81189078581E-02 3.94040251520E-02 4.07319441376E-02 4.21040574167E-02 4.35218027050E-02 4.49866598733E-02 4.65001565393E-02 4.80638652072E-02 4.96794080040E-02 5.13484550945E-02 5.30727274842E-02 5.48539990587E-02 5.66940946861E-02 5.85948962253E-02 6.05583389755E-02 6.25864171516E-02 6.46811819619E-02 6.68447454996E-02 6.90792805706E-02 7.13870218203E-02 7.37702691798E-02 7.62313856003E-02 7.87728026823E-02 8.13970179718E-02 8.41065989715E-02 8.69041830352E-02 8.97924790158E-02 9.27742681123E-02 9.58524056242E-02 9.90298212302E-02 1.02309520711E-01 1.05694585123E-01 1.09188175795E-01 1.12793528704E-01 1.16513961723E-01 1.20352869499E-01 1.24313727940E-01 1.28400092794E-01 1.32615598084E-01 1.36963959350E-01 1.41448970732E-01 1.46074504943E-01 1.50844512779E-01 1.55763022027E-01 1.60834136013E-01 1.66062030914E-01 1.71450955451E-01 1.77005226586E-01 1.82729227606E-01 1.88627404984E-01 1.94704262862E-01 2.00964360731E-01 2.07412306483E-01 2.14052752250E-01 2.20890385959E-01 2.27929926518E-01 2.35176113900E-01 2.42633700202E-01 2.50307442093E-01 2.58202085513E-01 2.66322358443E-01 2.74672952621E-01 2.83258513876E-01 2.92083620667E-01 3.01152771856E-01 3.10470361931E-01 3.20040664952E-01 3.29867807366E-01 3.39955746119E-01 3.50308239059E-01 3.60928816505E-01 3.71820749193E-01 3.82987012901E-01 3.94430250515E-01 4.06152732712E-01 4.18156311605E-01 4.30442375937E-01 4.43011796715E-01 4.55864875145E-01 4.69001280874E-01 4.82419989526E-01 4.96119213732E-01 5.10096329027E-01 5.24347797208E-01 5.38869079051E-01 5.53654547726E-01 5.68697389524E-01 5.83989504385E-01 5.99521394002E-01 6.15282048805E-01 6.31258822767E-01 6.47437303271E-01 6.63801174582E-01 6.80332069980E-01 6.97009419449E-01 7.13810286607E-01 7.30709201002E-01 7.47677976808E-01 7.64685530524E-01 7.81697683866E-01 7.98676965173E-01 8.15582399609E-01 8.32369294431E-01 8.48989019646E-01 8.65388780610E-01 8.81511391676E-01 8.97295041759E-01 9.12673067072E-01 9.27573715984E-01 9.41919927786E-01 9.55629109435E-01 9.68612929382E-01 9.80777120676E-01 9.92021304035E-01 1.00223883502E+00 1.01131667746E+00 1.01913531605E+00 1.02556870638E+00 1.03048428134E+00 1.03374301046E+00 1.03519953529E+00 1.03470238021E+00 1.03209425809E+00 1.02721247960E+00 1.01988948782E+00 1.00995351876E+00 9.97229424294E-01 9.81539657062E-01 9.62705445759E-01 9.40548182063E-01 9.14891026804E-01 8.85560773451E-01 8.52389974872E-01 8.15219360715E-01 7.73900566145E-01 7.28299183854E-01 6.78298162809E-01 6.23801561003E-01 5.64738664530E-01 5.01068474030E-01 4.32784556893E-01 3.59920254686E-01 2.82554215818E-01 2.00816232761E-01 1.14893317376E-01 2.50359603633E-02 -6.84355215385E-02 -1.65124660370E-01 -2.64552671456E-01 -3.66152623294E-01 -4.69264142149E-01 -5.73128900945E-01 -6.76887173811E-01 -7.79575796430E-01 -8.80127903486E-01 -9.77374891705E-01 -1.07005108097E+00 -1.15680163721E+00 -1.23619433380E+00 -1.30673582986E+00 -1.36689314361E+00 -1.41512108663E+00 -1.44989642977E+00 -1.46975961093E+00 -1.47336480143E+00 -1.45953914106E+00 -1.42735193162E+00 -1.37619453558E+00 -1.30587166761E+00 -1.21670469938E+00 -1.10964752309E+00 -9.86415463125E-01 -8.49627699303E-01 -7.02963738839E-01 -5.51334637445E-01 -4.01070246469E-01 -2.60123155412E-01 -1.38304223193E-01 -4.74414847245E-02 -2.56488848870E-03 4.33454399481E-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 3 Number of nonzero Dij 1 1 -1.16447385008E+01 1 2 3.18512848195E+00 2 2 -3.75139398129E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 1 1 1 i j (l(j)) 2.74061672140E-01 Q_int 0.00000000000E+00 5.30224054963E-11 2.15669046570E-10 4.93467825912E-10 8.92164471152E-10 1.41773042991E-09 2.07637104106E-09 2.87453399170E-09 3.81891806968E-09 4.91648222184E-09 6.17445492844E-09 7.60034390472E-09 9.20194614083E-09 1.09873582917E-08 1.29649874287E-08 1.51435621664E-08 1.75321441755E-08 2.01401400978E-08 2.29773138738E-08 2.60537995006E-08 2.93801142317E-08 3.29671722359E-08 3.68262987306E-08 4.09692446048E-08 4.54082015503E-08 5.01558177169E-08 5.52252139102E-08 6.06300003513E-08 6.63842940167E-08 7.25027365776E-08 7.90005129620E-08 8.58933705569E-08 9.31976390766E-08 1.00930251117E-07 1.09108763418E-07 1.17751378866E-07 1.26876969254E-07 1.36505098820E-07 1.46656048614E-07 1.57350841690E-07 1.68611269173E-07 1.80459917233E-07 1.92920194973E-07 2.06016363290E-07 2.19773564730E-07 2.34217854364E-07 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