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 -4.40230539309 2P 2 1 6.00 0.90000000000 1.80000000000 -2.37994181583 3S 3 0 0.50 0.90000000000 1.80000000000 -0.38340760705 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -95.68216852479 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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1.12056276844E-07 1.20683290148E-07 1.29979404481E-07 1.39997158034E-07 1.50792316178E-07 1.62425455934E-07 1.74961778350E-07 1.88471646467E-07 2.03030445744E-07 2.18720208167E-07 2.35628741652E-07 2.53850819043E-07 2.73488906631E-07 2.94652519869E-07 3.17461384217E-07 3.42042513548E-07 3.68534627549E-07 3.97085898612E-07 4.27856634938E-07 4.61019826149E-07 4.96761527410E-07 5.35282196245E-07 5.76798512465E-07 6.21542910173E-07 6.69767541932E-07 7.21742455269E-07 7.77759836308E-07 8.38134446293E-07 9.03204721978E-07 9.73336959372E-07 1.04892434634E-06 1.13039188065E-06 1.21819713277E-06 1.31283233202E-06 1.41483053167E-06 1.52476360614E-06 1.64324902007E-06 1.77095289829E-06 1.90859149810E-06 2.05693883134E-06 2.21682727369E-06 2.38915512993E-06 2.57489042789E-06 2.77507500818E-06 2.99083446924E-06 3.22337916851E-06 3.47401519547E-06 3.74414987762E-06 4.03529864773E-06 4.34909745943E-06 4.68730608131E-06 5.05182359261E-06 5.44469565616E-06 5.86812571031E-06 6.32449068763E-06 6.81634991154E-06 7.34646291702E-06 7.91780264304E-06 8.53357214308E-06 9.19722502777E-06 9.91248121392E-06 1.06833489954E-05 1.15141500326E-05 1.24095356098E-05 1.33745252080E-05 1.44145204826E-05 1.55353458843E-05 1.67432745477E-05 1.80450662634E-05 1.94480057574E-05 2.09599380404E-05 2.25893181574E-05 2.43452541016E-05 2.62375559214E-05 2.82767966392E-05 3.04743608768E-05 3.28425148063E-05 3.53944727586E-05 3.81444637998E-05 4.11078205770E-05 4.43010518222E-05 4.77419400469E-05 5.14496395070E-05 5.54447703815E-05 5.97495480031E-05 6.43878877587E-05 6.93855423176E-05 7.47702436181E-05 8.05718437726E-05 8.68224882784E-05 9.35567767189E-05 1.00811958073E-04 1.08628126109E-04 1.17048429422E-04 1.26119315189E-04 1.35890756908E-04 1.46416535774E-04 1.57754513010E-04 1.69966941027E-04 1.83120787156E-04 1.97288083816E-04 2.12546300555E-04 2.28978751730E-04 2.46675012733E-04 2.65731398885E-04 2.86251437717E-04 3.08346403165E-04 3.32135881207E-04 3.57748352370E-04 3.85321858807E-04 4.15004657855E-04 4.46955968559E-04 4.81346745809E-04 5.18360490935E-04 5.58194155031E-04 6.01059048509E-04 6.47181847460E-04 6.96805645956E-04 7.50191056484E-04 8.07617416656E-04 8.69384014771E-04 9.35811421358E-04 1.00724288343E-03 1.08404577293E-03 1.16661315568E-03 1.25536538568E-03 1.35075179940E-03 1.45325251071E-03 1.56338021126E-03 1.68168214305E-03 1.80874203390E-03 1.94518218559E-03 2.09166556814E-03 2.24889797959E-03 2.41763027351E-03 2.59866054404E-03 2.79283641582E-03 3.00105724126E-03 3.22427633139E-03 3.46350309112E-03 3.71980508908E-03 3.99430996584E-03 4.28820724383E-03 4.60274979111E-03 4.93925517589E-03 5.29910645521E-03 5.68375274657E-03 6.09470911097E-03 6.53355587864E-03 7.00193724542E-03 7.50155891855E-03 8.03418476846E-03 8.60163225721E-03 9.20576643598E-03 9.84849234868E-03 1.05317454640E-02 1.12574800530E-02 1.20276550196E-02 1.28442168818E-02 1.37090796714E-02 1.46241010263E-02 1.55910543455E-02 1.66115962400E-02 1.76872287964E-02 1.88192562072E-02 2.00087347311E-02 2.12564157319E-02 2.25626806929E-02 2.39274675321E-02 2.53501874459E-02 2.68296312632E-02 2.83638644508E-02 2.99501099857E-02 3.15846179326E-02 3.32625211416E-02 3.49776758821E-02 3.67224871410E-02 3.84877174955E-02 4.02622795131E-02 4.20330114073E-02 4.37844361506E-02 4.54985045247E-02 4.71543236374E-02 4.87278723030E-02 5.01917062945E-02 5.15146569586E-02 5.26615280794E-02 5.35927974953E-02 5.42643310950E-02 5.46271196493E-02 5.46270502333E-02 5.42047275514E-02 5.32953627494E-02 5.18287508554E-02 4.97293620850E-02 4.69165751671E-02 4.33050866650E-02 3.88055333912E-02 3.33253704534E-02 2.67700518443E-02 1.90445643376E-02 1.00553697376E-02 -2.87187712916E-04 -1.20659505320E-02 -2.53534367198E-02 -4.02076963140E-02 -5.66674911673E-02 -7.47467686492E-02 -9.44284196530E-02 -1.15657340539E-01 -1.38332858232E-01 -1.62300628121E-01 -1.87344180259E-01 -2.13176370759E-01 -2.39431092901E-01 -2.65655720766E-01 -2.91304892582E-01 -3.15736392148E-01 -3.38210052285E-01 -3.57890769695E-01 -3.73856884342E-01 -3.85115308492E-01 -3.90624874573E-01 -3.89329365905E-01 -3.80201553348E-01 -3.62299227883E-01 -3.34833615938E-01 -2.97249606650E-01 -2.49315813886E-01 -1.91220539202E-01 -1.23667114009E-01 -4.79588263400E-02 3.39402918681E-02 1.19386979919E-01 2.05105312110E-01 2.87325110835E-01 3.62041397342E-01 4.25423024874E-01 4.74391570096E-01 5.07374870319E-01 5.25208601452E-01 5.32108352777E-01 5.36557845271E-01 5.51851637016E-01 5.95893009343E-01 6.89691185056E-01 8.53861415452E-01 1.10238613579E+00 1.43310545544E+00 1.81517281508E+00 2.17557961305E+00 2.39078655361E+00 2.29698511280E+00 1.75180841576E+00 7.95644197123E-01 5.11760656265E-02 -3.90090648685E-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 -4.17334366726E+00 1 2 1.43327583319E+00 2 2 2.96750383790E+00 3 3 6.31229710187E+00 3 4 -1.64141832732E+01 4 4 3.28510155894E+01 5 5 1.05861404048E+01 5 6 4.39514269934E+00 6 6 1.41627880345E+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)) 1.02904886417E+00 Q_int 0.00000000000E+00 2.98529647601E-16 1.22453916076E-15 2.82569737678E-15 5.15250948144E-15 8.25847236320E-15 1.22002381840E-14 1.70377865941E-14 2.28346060415E-14 2.96578846474E-14 3.75787111467E-14 4.66722864150E-14 5.70181461342E-14 6.87003951724E-14 8.18079542890E-14 9.64348198027E-14 1.12680336896E-13 1.30649487265E-13 1.50453191852E-13 1.72208629454E-13 1.96039572017E-13 2.22076737493E-13 2.50458161158E-13 2.81329586356E-13 3.14844875670E-13 3.51166443580E-13 3.90465711714E-13 4.32923587868E-13 4.78730970028E-13 5.28089276664E-13 5.81211004693E-13 6.38320316497E-13 6.99653657536E-13 7.65460406113E-13 8.36003556960E-13 9.11560440393E-13 9.92423478871E-13 1.07890098289E-12 1.17131798823E-12 1.27001713675E-12 1.37535960286E-12 1.48772606812E-12 1.60751774651E-12 1.73515746275E-12 1.87109078668E-12 2.01578722641E-12 2.16974148334E-12 2.33347477226E-12 2.50753620975E-12 2.69250427465E-12 2.88898834404E-12 3.09763030878E-12 3.31910627276E-12 3.55412833991E-12 3.80344649385E-12 4.06785057466E-12 4.34817235789E-12 4.64528774113E-12 4.96011904349E-12 5.29363742404E-12 5.64686542516E-12 6.02087964729E-12 6.41681356183E-12 6.83586046932E-12 7.27927661038E-12 7.74838443720E-12 8.24457605390E-12 8.76931683451E-12 9.32414922752E-12 9.91069675680E-12 1.05306682288E-11 1.11858621570E-11 1.18781714138E-11 1.26095881236E-11 1.33822088064E-11 1.41982397880E-11 1.50600028885E-11 1.59699414033E-11 1.69306263936E-11 1.79447632999E-11 1.90151988966E-11 2.01449286045E-11 2.13371041806E-11 2.25950418031E-11 2.39222305731E-11 2.53223414542E-11 2.67992366715E-11 2.83569795953E-11 2.99998451331E-11 3.17323306564E-11 3.35591674899E-11 3.54853329916E-11 3.75160632548E-11 3.96568664635E-11 4.19135369341E-11 4.42921698808E-11 4.67991769390E-11 4.94413024875E-11 5.22256408108E-11 5.51596541428E-11 5.82511916387E-11 6.15085093228E-11 6.49402910609E-11 6.85556706116E-11 7.23642548106E-11 7.63761479471E-11 8.06019773926E-11 8.50529205472E-11 8.97407331705E-11 9.46777791688E-11 9.98770619121E-11 1.05352257161E-10 1.11117747684E-10 1.17188659657E-10 1.23580900926E-10 1.30311201244E-10 1.37397154568E-10 1.44857263530E-10 1.52710986196E-10 1.60978785220E-10 1.69682179532E-10 1.78843798668E-10 1.88487439905E-10 1.98638128313E-10 2.09322179908E-10 2.20567268035E-10 2.32402493166E-10 2.44858456280E-10 2.57967336008E-10 2.71762969749E-10 2.86280938931E-10 3.01558658672E-10 3.17635472028E-10 3.34552749085E-10 3.52353991134E-10 3.71084940201E-10 3.90793694194E-10 4.11530827956E-10 4.33349520542E-10 4.56305689021E-10 4.80458129144E-10 5.05868663241E-10 5.32602295697E-10 5.60727376413E-10 5.90315772657E-10 6.21443049733E-10 6.54188660916E-10 6.88636147143E-10 7.24873346942E-10 7.62992617143E-10 8.03091064905E-10 8.45270791652E-10 8.89639149532E-10 9.36309011022E-10 9.85399052376E-10 1.03703405162E-09 1.09134520180E-09 1.14847044040E-09 1.20855479550E-09 1.27175074985E-09 1.33821862354E-09 1.40812697632E-09 1.48165303055E-09 1.55898311588E-09 1.64031313669E-09 1.72584906357E-09 1.81580744994E-09 1.91041597526E-09 2.00991401604E-09 2.11455324615E-09 2.22459826794E-09 2.34032727572E-09 2.46203275332E-09 2.59002220733E-09 2.72461893805E-09 2.86616284996E-09 3.01501130370E-09 3.17154001184E-09 3.33614398056E-09 3.50923849956E-09 3.69126018290E-09 3.88266806306E-09 4.08394474121E-09 4.29559759647E-09 4.51816005713E-09 4.75219293718E-09 4.99828584126E-09 5.25705864175E-09 5.52916303160E-09 5.81528415679E-09 6.11614233253E-09 6.43249484741E-09 6.76513786021E-09 7.11490839386E-09 7.48268643169E-09 7.86939712127E-09 8.27601309115E-09 8.70355688650E-09 9.15310352959E-09 9.62578321168E-09 1.01227841228E-08 1.06453554269E-08 1.11948103893E-08 1.17725296645E-08 1.23799647530E-08 1.30186416352E-08 1.36901645911E-08 1.43962202167E-08 1.51385816463E-08 1.59191129902E-08 1.67397740018E-08 1.76026249822E-08 1.85098319378E-08 1.94636720012E-08 2.04665391309E-08 2.15209501031E-08 2.26295508102E-08 2.37951228832E-08 2.50205906529E-08 2.63090284685E-08 2.76636683912E-08 2.90879082826E-08 3.05853203078E-08 3.21596598743E-08 3.38148750295E-08 3.55551163397E-08 3.73847472764E-08 3.93083551345E-08 4.13307625105E-08 4.34570393697E-08 4.56925157314E-08 4.80427950051E-08 5.05137680108E-08 5.31116277172E-08 5.58428847365E-08 5.87143836138E-08 6.17333199506E-08 6.49072584082E-08 6.82441516319E-08 7.17523601481E-08 7.54406732792E-08 7.93183311328E-08 8.33950477176E-08 8.76810352441E-08 9.21870296725E-08 9.69243175695E-08 1.01904764343E-07 1.07140843923E-07 1.12645669968E-07 1.18433028666E-07 1.24517413222E-07 1.30914060111E-07 1.37638987195E-07 1.44709033784E-07 1.52141902762E-07 1.59956204869E-07 1.68171505248E-07 1.76808372390E-07 1.85888429579E-07 1.95434408978E-07 2.05470208487E-07 2.16020951522E-07 2.27113049851E-07 2.38774269654E-07 2.51033800978E-07 2.63922330738E-07 2.77472119479E-07 2.91717082056E-07 3.06692872466E-07 3.22436973019E-07 3.38988788086E-07 3.56389742655E-07 3.74683385933E-07 3.93915500270E-07 4.14134215661E-07 4.35390130119E-07 4.57736436224E-07 4.81229054156E-07 5.05926771553E-07 5.31891390536E-07 5.59187882275E-07 5.87884549479E-07 6.18053197219E-07 6.49769312503E-07 6.83112253072E-07 7.18165445856E-07 7.55016595625E-07 7.93757904328E-07 8.34486301676E-07 8.77303687554E-07 9.22317186858E-07 9.69639417397E-07 1.01938877154E-06 1.07168971228E-06 1.12667308452E-06 1.18447644226E-06 1.24524439263E-06 1.30912895749E-06 1.37628995363E-06 1.44689539244E-06 1.52112190002E-06 1.59915515896E-06 1.68119037264E-06 1.76743275336E-06 1.85809803562E-06 1.95341301549E-06 2.05361611788E-06 2.15895799271E-06 2.26970214173E-06 2.38612557747E-06 2.50851951596E-06 2.63719010499E-06 2.77245918965E-06 2.91466511722E-06 3.06416358323E-06 3.22132852095E-06 3.38655303646E-06 3.56025039172E-06 3.74285503792E-06 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