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 -4.43572636730 2P 2 1 6.00 0.90000000000 1.80000000000 -2.37603953871 3S 3 0 0.50 0.90000000000 1.80000000000 -0.37524088661 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 9.00000000000 Z valence -96.00028802215 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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6.84803328707E-06 7.38061624873E-06 7.95461819337E-06 8.57325709342E-06 9.24000304515E-06 9.95859273985E-06 1.07330542216E-05 1.15677272808E-05 1.24672876254E-05 1.34367765900E-05 1.44816209509E-05 1.56076731151E-05 1.68212350824E-05 1.81290984577E-05 1.95385820922E-05 2.10575673930E-05 2.26945494320E-05 2.44586781973E-05 2.63598105279E-05 2.84085676749E-05 3.06163890007E-05 3.29955976427E-05 3.55594690037E-05 3.83222999805E-05 4.12994945381E-05 4.45076387978E-05 4.79645995982E-05 5.16896189477E-05 5.57034166819E-05 6.00283104287E-05 6.46883279184E-05 6.97093446083E-05 7.51192210906E-05 8.09479505303E-05 8.72278295366E-05 9.39936216271E-05 1.01282750234E-04 1.09135497630E-04 1.17595218624E-04 1.26708575699E-04 1.36525781842E-04 1.47100871405E-04 1.58491978646E-04 1.70761650440E-04 1.83977173827E-04 1.98210920076E-04 2.13540728313E-04 2.30050307164E-04 2.47829659086E-04 2.66975559197E-04 2.87592025253E-04 3.09790866178E-04 3.33692235717E-04 3.59425231589E-04 3.87128556799E-04 4.16951180647E-04 4.49053085849E-04 4.83606052260E-04 5.20794463886E-04 5.60816225795E-04 6.03883671433E-04 6.50224574657E-04 7.00083212150E-04 7.53721466653E-04 8.11420040727E-04 8.73479688544E-04 9.40222554124E-04 1.01199357547E-03 1.08916193995E-03 1.17212266384E-03 1.26129818624E-03 1.35714009432E-03 1.46013090355E-03 1.57078588645E-03 1.68965505563E-03 1.81732509707E-03 1.95442149748E-03 2.10161062197E-03 2.25960191894E-03 2.42915013265E-03 2.61105754144E-03 2.80617621688E-03 3.01541029935E-03 3.23971817558E-03 3.48011471343E-03 3.73767327601E-03 4.01352771532E-03 4.30887415138E-03 4.62497250670E-03 4.96314783502E-03 5.32479119001E-03 5.71136016241E-03 6.12437883594E-03 6.56543710801E-03 7.03618933174E-03 7.53835196857E-03 8.07370027230E-03 8.64406375271E-03 9.25132016739E-03 9.89738797101E-03 1.05842167650E-02 1.13137756703E-02 1.20880391863E-02 1.29089701883E-02 1.37784998117E-02 1.46985035636E-02 1.56707734455E-02 1.66969853994E-02 1.77786615837E-02 1.89171268812E-02 2.01134589079E-02 2.13684309235E-02 2.26824468118E-02 2.40554672598E-02 2.54869265691E-02 2.69756387409E-02 2.85196925060E-02 3.01163338385E-02 3.17618354434E-02 3.34513521601E-02 3.51787613480E-02 3.69364878349E-02 3.87153125206E-02 4.05041642979E-02 4.22898954020E-02 4.40570398990E-02 4.57875564516E-02 4.74605560753E-02 4.90520170764E-02 5.05344897026E-02 5.18767939950E-02 5.30437161789E-02 5.39957094821E-02 5.46886075209E-02 5.50733605829E-02 5.50958063258E-02 5.46964907577E-02 5.38105565087E-02 5.23677201668E-02 5.02923633946E-02 4.75037664730E-02 4.39165181661E-02 3.94411388194E-02 3.39849597962E-02 2.74533057617E-02 1.97510309148E-02 1.07844642095E-02 4.63820521337E-04 -1.12938640569E-02 -2.45612156727E-02 -3.93963729255E-02 -5.58381597004E-02 -7.39005508643E-02 -9.35664218050E-02 -1.14780601241E-01 -1.37442287053E-01 -1.61396935120E-01 -1.86427797263E-01 -2.12247365907E-01 -2.38489080787E-01 -2.64699772213E-01 -2.90333448311E-01 -3.14747188044E-01 -3.37200063527E-01 -3.56856185262E-01 -3.72793123661E-01 -3.84017095117E-01 -3.89486383038E-01 -3.88144458949E-01 -3.78964127063E-01 -3.61003681147E-01 -3.33475456462E-01 -2.95826200337E-01 -2.47827273863E-01 -1.89670736223E-01 -1.22064769989E-01 -4.63186271340E-02 3.55966611989E-02 1.21030010400E-01 2.06697231629E-01 2.88820043833E-01 3.63386370665E-01 4.26560080103E-01 4.75261225993E-01 5.07921109824E-01 5.25385414395E-01 5.31887624768E-01 5.35938021435E-01 5.50866104265E-01 5.94616551090E-01 6.88242259224E-01 8.52397570405E-01 1.10108995757E+00 1.43215960977E+00 1.81472589301E+00 2.17571082098E+00 2.39148845517E+00 2.29819972372E+00 1.75330201215E+00 7.96431591220E-01 5.18200233980E-02 -4.23405745409E-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 -4.23392135127E+00 1 2 1.65709659273E+00 2 2 3.08983586381E+00 3 3 6.31034078174E+00 3 4 -1.73431354960E+01 4 4 3.66308922593E+01 5 5 1.09104793297E+01 5 6 4.51452498751E+00 6 6 1.45465874235E+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)) 1.00919535397E+00 Q_int 0.00000000000E+00 2.92451815118E-16 1.19960849156E-15 2.76816836603E-15 5.04760837781E-15 8.09033626014E-15 1.19518507808E-14 1.66909104508E-14 2.23697111426E-14 2.90540730791E-14 3.68136376837E-14 4.57220748004E-14 5.58573008261E-14 6.73017083191E-14 8.01424076808E-14 9.44714815378E-14 1.10386252482E-13 1.27989564862E-13 1.47390081357E-13 1.68702595094E-13 1.92048358118E-13 2.17555427064E-13 2.45359026918E-13 2.75601933802E-13 3.08434877776E-13 3.44016966686E-13 3.82516132148E-13 4.24109598818E-13 4.68984378143E-13 5.17337787873E-13 5.69377998650E-13 6.25324609084E-13 6.85409250787E-13 7.49876224915E-13 8.18983171830E-13 8.93001775617E-13 9.72218505241E-13 1.05693539423E-12 1.14747086090E-12 1.24416057118E-12 1.34735834624E-12 1.45743711727E-12 1.57478992984E-12 1.69983100028E-12 1.83299682699E-12 1.97474735924E-12 2.12556722670E-12 2.28596703263E-12 2.45648471402E-12 2.63768697234E-12 2.83017077820E-12 3.03456495409E-12 3.25153183892E-12 3.48176903875E-12 3.72601126811E-12 3.98503228656E-12 4.25964693533E-12 4.55071327941E-12 4.85913486022E-12 5.18586306477E-12 5.53189961729E-12 5.89829919944E-12 6.28617220603E-12 6.69668764295E-12 7.13107617470E-12 7.59063332937E-12 8.07672286894E-12 8.59078033355E-12 9.13431676863E-12 9.70892264435E-12 1.03162719772E-11 1.09581266643E-11 1.16363410407E-11 1.23528666726E-11 1.31097573965E-11 1.39091746192E-11 1.47533928901E-11 1.56448057613E-11 1.65859319491E-11 1.75794218132E-11 1.86280641699E-11 1.97347934556E-11 2.09026972600E-11 2.21350242465E-11 2.34351924809E-11 2.48067981884E-11 2.62536249626E-11 2.77796534466E-11 2.93890715140E-11 3.10862849735E-11 3.28759288235E-11 3.47628790870E-11 3.67522652544E-11 3.88494833672E-11 4.10602097744E-11 4.33904155960E-11 4.58463819315E-11 4.84347158496E-11 5.11623672005E-11 5.40366462927E-11 5.70652424789E-11 6.02562436970E-11 6.36181570160E-11 6.71599302383E-11 7.08909746119E-11 7.48211887104E-11 7.89609835403E-11 8.33213089385E-11 8.79136813264E-11 9.27502128908E-11 9.78436422630E-11 1.03207366776E-10 1.08855476376E-10 1.14802789281E-10 1.21064889468E-10 1.27658166083E-10 1.34599854883E-10 1.41908081803E-10 1.49601908756E-10 1.57701381794E-10 1.66227581736E-10 1.75202677400E-10 1.84649981568E-10 1.94594009819E-10 2.05060542396E-10 2.16076689236E-10 2.27670958347E-10 2.39873327695E-10 2.52715320783E-10 2.66230086101E-10 2.80452480672E-10 2.95419157868E-10 3.11168659752E-10 3.27741514146E-10 3.45180336690E-10 3.63529938137E-10 3.82837437158E-10 4.03152378933E-10 4.24526859832E-10 4.47015658494E-10 4.70676373637E-10 4.95569568935E-10 5.21758925332E-10 5.49311401181E-10 5.78297400588E-10 6.08790950403E-10 6.40869886296E-10 6.74616048375E-10 7.10115486843E-10 7.47458678217E-10 7.86740752629E-10 8.28061732799E-10 8.71526785265E-10 9.17246484510E-10 9.65337090630E-10 1.01592084126E-09 1.06912625849E-09 1.12508847145E-09 1.18394955560E-09 1.24585888925E-09 1.31097352850E-09 1.37945860134E-09 1.45148772204E-09 1.52724342671E-09 1.60691763127E-09 1.69071211290E-09 1.77883901617E-09 1.87152138517E-09 1.96899372288E-09 2.07150257928E-09 2.17930716963E-09 2.29268002442E-09 2.41190767273E-09 2.53729136055E-09 2.66914780605E-09 2.80780999350E-09 2.95362800797E-09 3.10696991281E-09 3.26822267217E-09 3.43779312079E-09 3.61610898359E-09 3.80361994751E-09 4.00079878833E-09 4.20814255533E-09 4.42617381662E-09 4.65544196843E-09 4.89652461152E-09 5.15002899815E-09 5.41659355331E-09 5.69688947392E-09 5.99162241014E-09 6.30153423276E-09 6.62740489137E-09 6.97005436776E-09 7.33034472950E-09 7.70918228886E-09 8.10751987242E-09 8.52635920712E-09 8.96675342863E-09 9.42980971836E-09 9.91669207577E-09 1.04286242327E-08 1.09668927175E-08 1.15328500755E-08 1.21279182560E-08 1.27535921713E-08 1.34114434397E-08 1.41031243195E-08 1.48303718451E-08 1.55950121752E-08 1.63989651640E-08 1.72442491665E-08 1.81329860909E-08 1.90674067091E-08 2.00498562405E-08 2.10828002217E-08 2.21688306767E-08 2.33106726048E-08 2.45111907995E-08 2.57733970187E-08 2.71004575213E-08 2.84957009913E-08 2.99626268670E-08 3.15049140989E-08 3.31264303550E-08 3.48312416994E-08 3.66236227668E-08 3.85080674582E-08 4.04893001859E-08 4.25722876944E-08 4.47622514881E-08 4.70646808955E-08 4.94853468038E-08 5.20303160978E-08 5.47059668388E-08 5.75190042220E-08 6.04764773524E-08 6.35857968801E-08 6.68547535413E-08 7.02915376480E-08 7.39047595792E-08 7.77034713210E-08 8.16971891121E-08 8.58959172507E-08 9.03101731209E-08 9.49510135037E-08 9.98300622364E-08 1.04959539290E-07 1.10352291338E-07 1.16021823893E-07 1.21982335089E-07 1.28248751200E-07 1.34836763974E-07 1.41762869888E-07 1.49044411407E-07 1.56699620372E-07 1.64747663595E-07 1.73208690808E-07 1.82103885061E-07 1.91455515708E-07 2.01286994107E-07 2.11622932181E-07 2.22489203973E-07 2.33913010367E-07 2.45922947121E-07 2.58549076392E-07 2.71823001920E-07 2.85777948084E-07 3.00448842992E-07 3.15872405842E-07 3.32087238764E-07 3.49133923363E-07 3.67055122221E-07 3.85895685593E-07 4.05702763584E-07 4.26525924071E-07 4.48417276674E-07 4.71431603082E-07 4.95626494062E-07 5.21062493491E-07 5.47803249776E-07 5.75915675036E-07 6.05470112446E-07 6.36540512158E-07 6.69204616247E-07 7.03544153139E-07 7.39645042001E-07 7.77597607622E-07 8.17496806297E-07 8.59442463309E-07 9.03539522574E-07 9.49898309089E-07 9.98634804843E-07 1.04987093886E-06 1.10373489215E-06 1.16036141820E-06 1.21989218007E-06 1.28247610457E-06 1.34826975473E-06 1.41743772135E-06 1.49015303459E-06 1.56659759666E-06 1.64696263675E-06 1.73144918921E-06 1.82026859633E-06 1.91364303681E-06 2.01180608140E-06 2.11500327697E-06 2.22349276058E-06 2.33754590501E-06 2.45744799734E-06 2.58349895242E-06 2.71601406284E-06 2.85532478738E-06 3.00177957987E-06 3.15574476058E-06 3.31760543228E-06 3.48776644319E-06 3.66665339943E-06 3.85471372927E-06 4.05241780202E-06 4.26026010421E-06 4.47876047616E-06 4.70846541186E-06 4.94994942559E-06 5.20381648852E-06 5.47070153900E-06 5.75127207029E-06 6.04622979971E-06 6.35631242329E-06 6.68229546047E-06 7.02499419333E-06 7.38526570525E-06 7.76401102407E-06 8.16217737518E-06 8.58076055006E-06 9.02080739633E-06 9.48341843535E-06 9.96975061412E-06 1.04810201982E-05 1.10185058131E-05 1.15835516413E-05 1.21775707833E-05 1.28020487912E-05 1.34585473834E-05 1.41487083489E-05 1.48742576535E-05 1.56370097544E-05 1.64388721380E-05 1.72818500887E-05 1.81680517034E-05 1.90996931619E-05 2.00791042689E-05 2.11087342787E-05 2.21911580196E-05 2.33290823313E-05 2.45253528334E-05 2.57829610398E-05 2.71050518383E-05 2.84949313539E-05 2.99560752147E-05 3.14921372416E-05 3.31069585837E-05 3.48045773217E-05 3.65892385640E-05 3.84654050595E-05 4.04377683552E-05 4.25112605254E-05 4.46910665021E-05 4.69826370374E-05 4.93917023303E-05 5.19242863519E-05 5.45867219049E-05 5.73856664551E-05 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