Generated using Vanderbilt code, version 7 3 4 Author: P. Giannozzi, using CAMPOS data Generation date: 4 6 2003 rinner=0.9, rpcor=1.2 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.50000000000 -1.52084169822 3P 3 1 5.00 10.00000000000 1.50000000000 -0.63173986866 0 Version Number Cl Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 7.00000000000 Z valence -31.88004128905 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 909 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 5.00 0.00000000000E+00 9.01493505081E-07 1.81813780785E-06 2.75018753762E-06 3.69790160308E-06 4.66154326424E-06 5.64138020553E-06 6.63768461018E-06 7.65073323582E-06 8.68080749136E-06 9.72819351516E-06 1.07931822545E-05 1.18760695465E-05 1.29771562001E-05 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0.00000000000E+00 4 1 Beta L 639 0.00000000000E+00 5.00005201580E-12 -2.26935511989E-09 -2.00285916702E-09 -1.96803328395E-09 -1.89076462992E-09 -1.79590048375E-09 -1.68088016386E-09 -1.54665178293E-09 -1.38760066586E-09 -1.20716903406E-09 -1.00379035927E-09 -7.72125985645E-10 -5.15002088440E-10 -2.34701872857E-10 8.18579982822E-11 4.25302375063E-10 7.93355777623E-10 1.20908599649E-09 1.64684363229E-09 2.12380310251E-09 2.64222582328E-09 3.19322372976E-09 3.78687612366E-09 4.43211032936E-09 5.10563452700E-09 5.83479956056E-09 6.61877794698E-09 7.43026396977E-09 8.32767603987E-09 9.24558130452E-09 1.02387756178E-08 1.12958714231E-08 1.23931427767E-08 1.35804086077E-08 1.48110257649E-08 1.61306868548E-08 1.75059776351E-08 1.89764126126E-08 2.04932276709E-08 2.21219844980E-08 2.38240357826E-08 2.56084567319E-08 2.74922197068E-08 2.94756267148E-08 3.15336751041E-08 3.37213666064E-08 3.60028599439E-08 3.83940290194E-08 4.09109512623E-08 4.35344717519E-08 4.62857493535E-08 4.91694886521E-08 5.21935599373E-08 5.53226112827E-08 5.86505053348E-08 6.20935237975E-08 6.56953961604E-08 6.94444003208E-08 7.34116582028E-08 7.74946703089E-08 8.17901014653E-08 8.62645631091E-08 9.09446218623E-08 9.58106030326E-08 1.00902728351E-07 1.06165400403E-07 1.11745597897E-07 1.17454046392E-07 1.23484799207E-07 1.29734229699E-07 1.36230736178E-07 1.43045556504E-07 1.50069917238E-07 1.57461321566E-07 1.65080341308E-07 1.73089050135E-07 1.81373706179E-07 1.89973322825E-07 1.98990768465E-07 2.08291494098E-07 2.18048684087E-07 2.28105216940E-07 2.38648087821E-07 2.49538041558E-07 2.60919771596E-07 2.72691637039E-07 2.84971754139E-07 2.97710766715E-07 3.10931997882E-07 3.24747266290E-07 3.38983687850E-07 3.53847566010E-07 3.69299339415E-07 3.85246826185E-07 4.01957210870E-07 4.19167581806E-07 4.37120178126E-07 4.55721457214E-07 4.75046293212E-07 4.95127848848E-07 5.15907484295E-07 5.37557771133E-07 5.59923068521E-07 5.83240097094E-07 6.07319246176E-07 6.32448425932E-07 6.58378875697E-07 6.85319332572E-07 7.13342340008E-07 7.42278626766E-07 7.72383197596E-07 8.03611804373E-07 8.35906557986E-07 8.69504089499E-07 9.04283006257E-07 9.40365248903E-07 9.77708652821E-07 1.01655100306E-06 1.05672928340E-06 1.09836770248E-06 1.14162185847E-06 1.18632253129E-06 1.23279645261E-06 1.28085647102E-06 1.33073493135E-06 1.38238284668E-06 1.43589538020E-06 1.49143645904E-06 1.54885420371E-06 1.60847873971E-06 1.67016248705E-06 1.73411235778E-06 1.80039087601E-06 1.86898643173E-06 1.94012752456E-06 2.01375652342E-06 2.09005775381E-06 2.16912908946E-06 2.25101557462E-06 2.33576498881E-06 2.42359982970E-06 2.51458908251E-06 2.60880424324E-06 2.70633224637E-06 2.80744206038E-06 2.91204220363E-06 3.02041814721E-06 3.13262896828E-06 3.24883987736E-06 3.36913791414E-06 3.49367717711E-06 3.62277375654E-06 3.75622807086E-06 3.89454792318E-06 4.03770319599E-06 4.18592711545E-06 4.33935939933E-06 4.49822010758E-06 4.66267316490E-06 4.83292603539E-06 5.00909617462E-06 5.19161433552E-06 5.38039196142E-06 5.57583402140E-06 5.77824463238E-06 5.98758784369E-06 6.20439800568E-06 6.42873713893E-06 6.66097499195E-06 6.90125510431E-06 7.15003259609E-06 7.40747877014E-06 7.67389950442E-06 7.94964952633E-06 8.23494661137E-06 8.53032921951E-06 8.83591075254E-06 9.15213432186E-06 9.47943904657E-06 9.81808449051E-06 1.01685644613E-05 1.05311302207E-05 1.09064695152E-05 1.12946860994E-05 1.16965057236E-05 1.21121963205E-05 1.25423409887E-05 1.29874729651E-05 1.34479039716E-05 1.39244848321E-05 1.44173863639E-05 1.49274909379E-05 1.54552267428E-05 1.60012088577E-05 1.65660717096E-05 1.71505382364E-05 1.77551521853E-05 1.83806871040E-05 1.90278375592E-05 1.96973858199E-05 2.03899338518E-05 2.11065266501E-05 2.18477930911E-05 2.26145958812E-05 2.34078822753E-05 2.42285573187E-05 2.50774286101E-05 2.59556728994E-05 2.68640387410E-05 2.78038100064E-05 2.87758678643E-05 2.97813753535E-05 3.08215357797E-05 3.18974329869E-05 3.30104645237E-05 3.41615032899E-05 3.53524204484E-05 3.65840238529E-05 3.78580965692E-05 3.91759144365E-05 4.05389585504E-05 4.19487893646E-05 4.34071061617E-05 4.49153578862E-05 4.64755125351E-05 4.80890482980E-05 4.97580272825E-05 5.14842589380E-05 5.32695912676E-05 5.51161698658E-05 5.70260883457E-05 5.90013551400E-05 6.10444334481E-05 6.31573479705E-05 6.53427558365E-05 6.76029221805E-05 6.99405304338E-05 7.23581008336E-05 7.48584452231E-05 7.74443690405E-05 8.01187232633E-05 8.28846199362E-05 8.57450851358E-05 8.87033835120E-05 9.17628393225E-05 9.49268991681E-05 9.81991200775E-05 1.01583152445E-04 1.05082861722E-04 1.08702114678E-04 1.12445092236E-04 1.16315819276E-04 1.20318823678E-04 1.24458563712E-04 1.28739534456E-04 1.33166827651E-04 1.37745112626E-04 1.42479748076E-04 1.47375952165E-04 1.52439224762E-04 1.57675324605E-04 1.63089964147E-04 1.68689410430E-04 1.74479755074E-04 1.80467687661E-04 1.86659713569E-04 1.93062998635E-04 1.99684461300E-04 2.06531737429E-04 2.13612445535E-04 2.20934470369E-04 2.28505923505E-04 2.36335561491E-04 2.44431930094E-04 2.52804069153E-04 2.61461535044E-04 2.70413887762E-04 2.79671116525E-04 2.89243644191E-04 2.99142235107E-04 3.09377802839E-04 3.19961962342E-04 3.30906433460E-04 3.42223431469E-04 3.53925811696E-04 3.66026468674E-04 3.78538843014E-04 3.91477216785E-04 4.04855769147E-04 4.18689587439E-04 4.32994121653E-04 4.47785274961E-04 4.63079644712E-04 4.78894216395E-04 4.95246845042E-04 5.12155459233E-04 5.29639270975E-04 5.47717559175E-04 5.66410681516E-04 5.85739306981E-04 6.05725118197E-04 6.26390416809E-04 6.47758225581E-04 6.69852333822E-04 6.92697467001E-04 7.16319022549E-04 7.40743359935E-04 7.65997746175E-04 7.92110278830E-04 8.19110073925E-04 8.47027202440E-04 8.75892883804E-04 9.05739020708E-04 9.36599246535E-04 9.68507444368E-04 1.00149964153E-03 1.03561222485E-03 1.07088331509E-03 1.10735219294E-03 1.14505939963E-03 1.18404696598E-03 1.22435808805E-03 1.26603792394E-03 1.30913262515E-03 1.35369011847E-03 1.39976012105E-03 1.44739369429E-03 1.49664390147E-03 1.54756547774E-03 1.60021496623E-03 1.65465101925E-03 1.71093391963E-03 1.76912644029E-03 1.82929294388E-03 1.89150055970E-03 1.95581817660E-03 2.02231716474E-03 2.09107165720E-03 2.16215750154E-03 2.23565396619E-03 2.31164245654E-03 2.39020728001E-03 2.47143553131E-03 2.55541738060E-03 2.64224580967E-03 2.73201730711E-03 2.82483103978E-03 2.92079003864E-03 3.02000064392E-03 3.12257266711E-03 3.22861958215E-03 3.33825899993E-03 3.45161210171E-03 3.56880440746E-03 3.68996546540E-03 3.81522932507E-03 3.94473457359E-03 4.07862409868E-03 4.21704617085E-03 4.36015344624E-03 4.50810414216E-03 4.66106151087E-03 4.81919432866E-03 4.98267728994E-03 5.15169035313E-03 5.32642023484E-03 5.50705931871E-03 5.69380651269E-03 5.88686794356E-03 6.08645561490E-03 6.29278960195E-03 6.50609659906E-03 6.72661144621E-03 6.95457611159E-03 7.19024151340E-03 7.43386601669E-03 7.68571736633E-03 7.94607157335E-03 8.21521436322E-03 8.49344037021E-03 8.78105473108E-03 9.07837198008E-03 9.38571748396E-03 9.70342747131E-03 1.00318488104E-02 1.03713403355E-02 1.07222725559E-02 1.10850280071E-02 1.14600022920E-02 1.18476035056E-02 1.22482534821E-02 1.26623879989E-02 1.30904568578E-02 1.35329247581E-02 1.39902716998E-02 1.44629931568E-02 1.49516011257E-02 1.54566238857E-02 1.59786072610E-02 1.65181147719E-02 1.70757280241E-02 1.76520478881E-02 1.82476942839E-02 1.88633074185E-02 1.94995481622E-02 2.01570984975E-02 2.08366625805E-02 2.15389669889E-02 2.22647616747E-02 2.30148205574E-02 2.37899421621E-02 2.45909505750E-02 2.54186959556E-02 2.62740554396E-02 2.71579338233E-02 2.80712645284E-02 2.90150103878E-02 2.99901640407E-02 3.09977497385E-02 3.20388230932E-02 3.31144729837E-02 3.42258216517E-02 3.53740261615E-02 3.65602793055E-02 3.77858098550E-02 3.90518849636E-02 4.03598094521E-02 4.17109282679E-02 4.31066264421E-02 4.45483310498E-02 4.60375112202E-02 4.75756802675E-02 4.91643958530E-02 5.08052617663E-02 5.24999282245E-02 5.42500940508E-02 5.60575064999E-02 5.79239633110E-02 5.98513134784E-02 6.18414581444E-02 6.38963518308E-02 6.60180038734E-02 6.82084785683E-02 7.04698973441E-02 7.28044386951E-02 7.52143400616E-02 7.77018982538E-02 8.02694705849E-02 8.29194756747E-02 8.56543942612E-02 8.84767706668E-02 9.13892118019E-02 9.43943902924E-02 9.74950425765E-02 1.00693971703E-01 1.03994045593E-01 1.07398199310E-01 1.10909433615E-01 1.14530816669E-01 1.18265482228E-01 1.22116630908E-01 1.26087529311E-01 1.30181508853E-01 1.34401966419E-01 1.38752361720E-01 1.43236218087E-01 1.47857118900E-01 1.52618707781E-01 1.57524685477E-01 1.62578807970E-01 1.67784883959E-01 1.73146771549E-01 1.78668375115E-01 1.84353641628E-01 1.90206556044E-01 1.96231136630E-01 2.02431430264E-01 2.08811505812E-01 2.15375448381E-01 2.22127351930E-01 2.29071311800E-01 2.36211415897E-01 2.43551736138E-01 2.51096317792E-01 2.58849168828E-01 2.66814248520E-01 2.74995453726E-01 2.83396606318E-01 2.92021436789E-01 3.00873569588E-01 3.09956504730E-01 3.19273599879E-01 3.28828049895E-01 3.38622865721E-01 3.48660851030E-01 3.58944578413E-01 3.69476362268E-01 3.80258231692E-01 3.91291899712E-01 4.02578732729E-01 4.14119715742E-01 4.25915417331E-01 4.37965950971E-01 4.50270935553E-01 4.62829452437E-01 4.75640000293E-01 4.88700448348E-01 5.02007985517E-01 5.15559068732E-01 5.29349366838E-01 5.43373703169E-01 5.57625994063E-01 5.72099186429E-01 5.86785189636E-01 6.01674807762E-01 6.16757666363E-01 6.32022138150E-01 6.47455264816E-01 6.63042676858E-01 6.78768510115E-01 6.94615320626E-01 7.10563996486E-01 7.26593667270E-01 7.42681612589E-01 7.58803168164E-01 7.74931630097E-01 7.91038159362E-01 8.07091684535E-01 8.23058805070E-01 8.38903694179E-01 8.54588004276E-01 8.70070771294E-01 8.85308325178E-01 9.00254199420E-01 9.14859048688E-01 9.29070568277E-01 9.42833422309E-01 9.56089178079E-01 9.68776249285E-01 9.80829850316E-01 9.92181960987E-01 1.00276130608E+00 1.01249334916E+00 1.02130030369E+00 1.02910116366E+00 1.03581175508E+00 1.04134481155E+00 1.04561007485E+00 1.04851442559E+00 1.04996204416E+00 1.04985460430E+00 1.04809150763E+00 1.04457015244E+00 1.03918625053E+00 1.03183418710E+00 1.02240743108E+00 1.01079899881E+00 9.96901973385E-01 9.80610083726E-01 9.61818348604E-01 9.40423786106E-01 9.16326196132E-01 8.89429016326E-01 8.59640259090E-01 8.26873530338E-01 7.91049138294E-01 7.52095292785E-01 7.09949404840E-01 6.64559487432E-01 6.15885667258E-01 5.63901810103E-01 5.08597271159E-01 4.49978773423E-01 3.88072426776E-01 3.22925894343E-01 2.54610717387E-01 1.83224810746E-01 1.08895136760E-01 3.17805762717E-02 -4.79249998516E-02 -1.29989438362E-01 -2.14138790184E-01 -3.00053561136E-01 -3.87364733970E-01 -4.75649563146E-01 -5.64427165994E-01 -6.53153944356E-01 -7.41218897855E-01 -8.27938920796E-01 -9.12554216294E-01 -9.94224021784E-01 -1.07202290811E+00 -1.14493801984E+00 -1.21186773739E+00 -1.27162241232E+00 -1.32292801859E+00 -1.36443382388E+00 -1.39472550014E+00 -1.41234549681E+00 -1.41582298761E+00 -1.40371633105E+00 -1.37467172480E+00 -1.32750268624E+00 -1.26129611799E+00 -1.17555212383E+00 -1.07036643940E+00 -9.46666409212E-01 -8.06513962734E-01 -6.53492054991E-01 -4.93194986963E-01 -3.33845096490E-01 -1.87086779247E-01 -6.87930604390E-02 -1.87438353569E-03 2.77341386228E-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 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 9.26279586867E-01 1 2 3.93489895673E+00 2 2 -3.65556699746E+00 3 3 2.80992652544E+00 3 4 -3.04326490589E-01 4 4 1.57489060215E+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 1 1 0 i j (l(j)) -5.68832413819E-01 Q_int 0.00000000000E+00 -4.29288077924E-12 -1.74613259436E-11 -3.99528939725E-11 -7.22327792192E-11 -1.14784451122E-10 -1.68110315779E-10 -2.32732400654E-10 -3.09193063210E-10 -3.98055724299E-10 -4.99905627145E-10 -6.15350622822E-10 -7.45021983115E-10 -8.89575241723E-10 -1.04969106476E-09 -1.22607615160E-09 -1.41946416702E-09 -1.63061670585E-09 -1.86032429111E-09 -2.10940740687E-09 -2.37871756701E-09 -2.66913842106E-09 -2.98158689849E-09 -3.31701439263E-09 -3.67640798576E-09 -4.06079171660E-09 -4.47122789173E-09 -4.90881844256E-09 -5.37470632915E-09 -5.87007699272E-09 -6.39615985844E-09 -6.95422989016E-09 -7.54560919895E-09 -8.17166870728E-09 -8.83382987062E-09 -9.53356645863E-09 -1.02724063978E-08 -1.10519336779E-08 -1.18737903237E-08 -1.27396784356E-08 -1.36513622997E-08 -1.46106705715E-08 -1.56194985342E-08 -1.66798104352E-08 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