Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: Hande Ustunel Generation date: 10Mar2006 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1 3.0000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 4D 3 2 10.00 1.00000000000 2.00000000000 -1.37524736006 4D 3 2 0.00 1.00000000000 2.00000000000 1.50000000000 5S 1 0 0.00 2.00000000000 2.50000000000 -0.35000000000 5S 1 0 2.00 2.00000000000 2.50000000000 -0.62374923652 5P 2 1 1.00 3.00000000000 3.00000000000 -0.19866755225 0 Version Number In Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 13.00000000000 Z valence -114.86650168195 Total energy 30.00000 300.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1241 Number of points in mesh 3 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4D 2 10.00 5S 0 2.00 5P 1 1.00 1.86098360317E-05 1.88439189524E-05 1.90809462738E-05 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-3.30850594164E+01 -3.39632830226E+01 -3.46506201299E+01 -3.51356869170E+01 -3.54082089976E+01 -3.54592644905E+01 -3.52815374981E+01 -3.48695786401E+01 -3.42200687393E+01 -3.33320807676E+01 -3.22073345041E+01 -3.08504374310E+01 -2.92691045811E+01 -2.74743493321E+01 -2.54806363558E+01 -2.33059873205E+01 -2.09720301837E+01 -1.85039760159E+01 -1.59305714894E+01 -1.32834526077E+01 -1.06013769881E+01 -7.88602682215E+00 -5.52719226922E+00 -5.08443476615E+00 -4.79066917137E+00 -4.34057685933E+00 -3.80862577557E+00 -3.22966947861E+00 -2.63939412752E+00 -2.06915340129E+00 -1.54534656372E+00 -1.08842220721E+00 -7.12066875271E-01 -4.22615457414E-01 -2.18797722918E-01 -9.19595922745E-02 -2.69345525625E-02 -3.78479336600E-03 -6.84915714102E-04 -6.76178999340E-04 -6.66161005343E-04 -6.55027434974E-04 -6.42870573473E-04 -6.30381248692E-04 2.00 2.50 5S 6 Number of nonzero Dij 1 1 -3.37699697860E+00 1 2 3.09055928639E-01 2 2 2.94832237262E-01 3 3 -1.18789670138E-01 3 4 -9.78315349369E-02 4 4 -8.01636804383E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 2 i j (l(j)) 4.88239120597E-01 Q_int 1.46885968678E-27 1.58326057622E-27 1.70657148180E-27 1.83948635254E-27 1.98275318513E-27 2.13717823333E-27 2.30363054527E-27 2.48304685419E-27 2.67643684997E-27 2.88488886137E-27 3.10957598066E-27 3.35176266544E-27 3.61281185452E-27 3.89419263801E-27 4.19748852490E-27 4.52440635439E-27 4.87678590143E-27 5.25661023026E-27 5.66601685441E-27 6.10730976584E-27 6.58297240094E-27 7.09568161647E-27 7.64832275387E-27 8.24400587698E-27 8.88608327431E-27 9.57816832449E-27 1.03241558311E-26 1.11282439412E-26 1.19949577710E-26 1.29291748714E-26 1.39361526774E-26 1.50215580946E-26 1.61914993911E-26 1.74525605721E-26 1.88118384322E-26 2.02769824942E-26 2.18562380572E-26 2.35584925988E-26 2.53933257898E-26 2.73710634057E-26 2.95028354364E-26 3.18006387215E-26 3.42774044641E-26 3.69470710033E-26 3.98246622539E-26 4.29263722555E-26 4.62696563065E-26 4.98733291967E-26 5.37576710897E-26 5.79445416525E-26 6.24575030736E-26 6.73219526624E-26 7.25652657766E-26 7.82169498800E-26 8.43088106003E-26 9.08751307194E-26 9.79528631048E-26 1.05581838666E-25 1.13804990511E-25 1.22668595554E-25 1.32222534948E-25 1.42520574798E-25 1.53620668737E-25 1.65585284065E-25 1.78481753297E-25 1.92382653084E-25 2.07366212644E-25 2.23516754017E-25 2.40925166588E-25 2.59689418588E-25 2.79915108419E-25 3.01716058926E-25 3.25214957948E-25 3.50544048763E-25 3.77845874305E-25 4.07274079342E-25 4.38994275136E-25 4.73184971439E-25 5.10038581086E-25 5.49762502820E-25 5.92580288461E-25 6.38732900971E-25 6.88480070508E-25 7.42101756093E-25 7.99899721117E-25 8.62199231558E-25 9.29350886457E-25 1.00173259096E-24 1.07975168305E-24 1.16384722585E-24 1.25449247858E-24 1.35219755982E-24 1.45751231834E-24 1.57102942736E-24 1.69338772000E-24 1.82527578434E-24 1.96743583854E-24 2.12066790781E-24 2.28583432663E-24 2.46386459169E-24 2.65576059273E-24 2.86260225079E-24 3.08555359570E-24 3.32586931672E-24 3.58490182353E-24 3.86410885709E-24 4.16506169328E-24 4.48945398545E-24 4.83911129574E-24 5.21600136860E-24 5.62224520461E-24 6.06012899667E-24 6.53211699587E-24 7.04086537942E-24 7.58923719861E-24 8.18031849105E-24 8.81743564778E-24 9.50417413297E-24 1.02443986616E-23 1.10422749488E-23 1.19022931527E-23 1.28292931436E-23 1.38284917413E-23 1.49055120727E-23 1.60664152175E-23 1.73177343173E-23 1.86665113419E-23 2.01203367190E-23 2.16873920502E-23 2.33764961543E-23 2.51971546961E-23 2.71596136813E-23 2.92749171168E-23 3.15549691627E-23 3.40126011246E-23 3.66616436631E-23 3.95170046283E-23 4.25947529555E-23 4.59122090953E-23 4.94880424869E-23 5.33423766228E-23 5.74969022968E-23 6.19749996715E-23 6.68018698537E-23 7.20046767169E-23 7.76126997698E-23 8.36574989307E-23 9.01730921355E-23 9.71961467777E-23 1.04766186060E-22 1.12925811415E-22 1.21720942254E-22 1.31201074380E-22 1.41419558535E-22 1.52433900640E-22 1.64306085414E-22 1.77102925202E-22 1.90896435975E-22 2.05764242604E-22 2.21790015707E-22 2.39063942518E-22 2.57683234426E-22 2.77752674047E-22 2.99385204901E-22 3.22702567018E-22 3.47835982048E-22 3.74926891725E-22 4.04127753853E-22 4.35602900283E-22 4.69529461712E-22 5.06098364508E-22 5.45515405179E-22 5.88002408519E-22 6.33798475955E-22 6.83161331125E-22 7.36368770254E-22 7.93720225489E-22 8.55538449994E-22 9.22171334286E-22 9.93993864042E-22 1.07141023038E-21 1.15485610448E-21 1.24480108943E-21 1.34175136294E-21 1.44625252593E-21 1.55889267298E-21 1.68030570195E-21 1.81117488124E-21 1.95223669507E-21 2.10428498808E-21 2.26817543284E-21 2.44483034522E-21 2.63524387490E-21 2.84048760004E-21 3.06171655776E-21 3.30017574426E-21 3.55720712120E-21 3.83425716776E-21 4.13288502095E-21 4.45477124979E-21 4.80172731303E-21 5.17570575327E-21 5.57881118528E-21 6.01331213992E-21 6.48165383063E-21 6.98647191422E-21 7.53060732335E-21 8.11712225430E-21 8.74931739990E-21 9.43075052457E-21 1.01652564862E-20 1.09569688173E-20 1.18103429869E-20 1.27301814746E-20 1.37216607968E-20 1.47903606387E-20 1.59422952542E-20 1.71839473124E-20 1.85223043793E-20 1.99648982418E-20 2.15198472932E-20 2.31959022211E-20 2.50024952527E-20 2.69497932364E-20 2.90487548564E-20 3.13111923050E-20 3.37498377565E-20 3.63784150201E-20 3.92117167716E-20 4.22656878018E-20 4.55575147478E-20 4.91057228130E-20 5.29302800202E-20 5.70527095847E-20 6.14962110385E-20 6.62857907892E-20 7.14484028468E-20 7.70131005109E-20 8.30111998726E-20 8.94764560490E-20 9.64452531458E-20 1.03956809013E-19 1.12053395948E-19 1.20780578591E-19 1.30187470344E-19 1.40327009762E-19 1.51256258476E-19 1.63036722310E-19 1.75734697417E-19 1.89421643368E-19 2.04174585300E-19 2.20076547385E-19 2.37217020061E-19 2.55692463650E-19 2.75606851203E-19 2.97072253619E-19 3.20209470343E-19 3.45148709177E-19 3.72030319045E-19 4.01005579822E-19 4.32237553683E-19 4.65902002761E-19 5.02188378263E-19 5.41300886638E-19 5.83459638776E-19 6.28901888708E-19 6.77883368783E-19 7.30679728843E-19 7.87588087470E-19 8.48928704065E-19 9.15046781146E-19 9.86314407027E-19 1.06313264978E-18 1.14593381433E-18 1.23518387525E-18 1.33138509915E-18 1.43507887123E-18 1.54684874199E-18 1.66732371121E-18 1.79718176779E-18 1.93715370517E-18 2.08802723398E-18 2.25065141499E-18 2.42594143730E-18 2.61488376867E-18 2.81854170703E-18 3.03806136431E-18 3.27467811629E-18 3.52972355492E-18 3.80463298194E-18 4.10095348627E-18 4.42035265044E-18 4.76462793511E-18 5.13571679452E-18 5.53570757976E-18 5.96685129121E-18 6.43157424635E-18 6.93249173415E-18 7.47242273293E-18 8.05440577454E-18 8.68171604403E-18 9.35788381122E-18 1.00867142977E-17 1.08723090911E-17 1.17190892274E-17 1.26318200709E-17 1.36156381317E-17 1.46760799722E-17 1.58191133645E-17 1.70511708754E-17 1.83791860655E-17 1.98106325096E-17 2.13535658544E-17 2.30166691531E-17 2.48093017300E-17 2.67415518514E-17 2.88242934984E-17 3.10692475615E-17 3.34890478015E-17 3.60973119471E-17 3.89087183304E-17 4.19390884912E-17 4.52054762138E-17 4.87262635001E-17 5.25212640155E-17 5.66118345930E-17 6.10209954214E-17 6.57735595932E-17 7.08962727438E-17 7.64179635652E-17 8.23697060428E-17 8.87849943271E-17 9.56999312265E-17 1.03153431379E-16 1.11187440249E-16 1.19847170179E-16 1.29181354829E-16 1.39242523427E-16 1.50087296386E-16 1.61776703937E-16 1.74376529588E-16 1.87957680324E-16 2.02596585644E-16 2.18375627674E-16 2.35383604785E-16 2.53716231309E-16 2.73476676183E-16 2.94776143545E-16 3.17734498539E-16 3.42480941873E-16 3.69154736907E-16 3.97905993368E-16 4.28896512106E-16 4.62300695645E-16 4.98306529648E-16 5.37116640819E-16 5.78949437207E-16 6.24040337311E-16 6.72643094920E-16 7.25031227131E-16 7.81499553588E-16 8.42365855606E-16 9.07972664503E-16 9.78689189227E-16 1.05491339410E-15 1.13707423840E-15 1.22563409035E-15 1.32109132912E-15 1.42398314952E-15 1.53488858506E-15 1.65443176652E-15 1.78328543428E-15 1.92217472419E-15 2.07188124835E-15 2.23324749363E-15 2.40718156284E-15 2.59466228513E-15 2.79674472435E-15 3.01456611654E-15 3.24935226972E-15 3.50242446218E-15 3.77520687808E-15 4.06923462202E-15 4.38616235794E-15 4.72777362080E-15 5.09599085344E-15 5.49288622520E-15 5.92069329309E-15 6.38181957118E-15 6.87886007895E-15 7.41461194474E-15 7.99209014669E-15 8.61454447949E-15 9.28547784267E-15 1.00086659531E-14 1.07881785930E-14 1.16284025122E-14 1.25340661152E-14 1.35102660696E-14 1.45624959877E-14 1.56966773418E-14 1.69191927871E-14 1.82369220797E-14 1.96572807926E-14 2.11882620462E-14 2.28384814893E-14 2.46172257835E-14 2.65345048630E-14 2.86011082655E-14 3.08286658491E-14 3.32297132389E-14 3.58177623704E-14 3.86073775265E-14 4.16142572973E-14 4.48553229220E-14 4.83488135122E-14 5.21143886902E-14 5.61732392218E-14 6.05482062647E-14 6.52639099048E-14 7.03468877023E-14 7.58257440286E-14 8.17313110334E-14 8.80968221483E-14 9.49580991028E-14 1.02353753505E-13 1.10325404124E-13 1.18917911088E-13 1.28179628333E-13 1.38162675697E-13 1.48923232224E-13 1.60521852291E-13 1.73023806370E-13 1.86499448322E-13 2.01024611294E-13 2.16681034457E-13 2.33556822970E-13 2.51746943765E-13 2.71353759954E-13 2.92487606844E-13 3.15267412821E-13 3.39821368576E-13 3.66287648466E-13 3.94815188041E-13 4.25564522127E-13 4.58708688184E-13 4.94434200005E-13 5.32942097262E-13 5.74449076768E-13 6.19188711859E-13 6.67412766729E-13 7.19392613123E-13 7.75420757363E-13 8.35812486294E-13 9.00907641410E-13 9.71072531146E-13 1.04670199209E-12 1.12822161074E-12 1.21609011835E-12 1.31080197153E-12 1.41289013591E-12 1.52292908407E-12 1.64153802765E-12 1.76938440243E-12 1.90718762409E-12 2.05572313454E-12 2.21582676802E-12 2.38839945109E-12 2.57441227534E-12 2.77491195594E-12 2.99102672923E-12 3.22397269324E-12 3.47506065528E-12 3.74570350521E-12 4.03742416616E-12 4.35186416138E-12 4.69079285514E-12 5.05611740076E-12 5.44989348050E-12 5.87433686366E-12 6.33183587711E-12 6.82496484253E-12 7.35649856266E-12 7.92942793020E-12 8.54697675590E-12 9.21261990932E-12 9.93010286335E-12 1.07034627811E-11 1.15370512247E-11 1.24355586014E-11 1.34040406233E-11 1.44479466881E-11 1.55731505688E-11 1.67859834683E-11 1.80932696010E-11 1.95023646049E-11 2.10211969622E-11 2.26583125279E-11 2.44229226614E-11 2.63249560406E-11 2.83751145038E-11 3.05849332686E-11 3.29668458097E-11 3.55342538003E-11 3.83016025395E-11 4.12844621586E-11 4.44996152960E-11 4.79651513599E-11 5.17005684614E-11 5.57268829472E-11 6.00667477360E-11 6.47445796120E-11 6.97866967290E-11 7.52214665255E-11 8.10794653510E-11 8.73936503938E-11 9.41995451629E-11 1.01535439121E-10 1.09442603289E-10 1.17965522152E-10 1.27152143957E-10 1.37054150459E-10 1.47727247415E-10 1.59231478095E-10 1.71631560782E-10 1.84997252890E-10 1.99403743209E-10 2.14932074761E-10 2.31669600588E-10 2.49710474928E-10 2.69156182840E-10 2.90116110744E-10 3.12708161577E-10 3.37059417870E-10 3.63306856281E-10 3.91598117783E-10 4.22092337952E-10 4.54961041675E-10 4.90389107327E-10 5.28575806807E-10 5.69735925101E-10 6.14100969248E-10 6.61920468655E-10 7.13463377238E-10 7.69019589144E-10 8.28901562552E-10 8.93446080831E-10 9.63016145227E-10 1.03800301279E-09 1.11882839931E-09 1.20594684621E-09 1.29984827638E-09 1.40106075015E-09 1.51015343104E-09 1.62773978380E-09 1.75448102295E-09 1.89108982999E-09 2.03833435856E-09 2.19704254604E-09 2.36810677381E-09 2.55248887216E-09 2.75122553381E-09 2.96543413338E-09 3.19631900626E-09 3.44517821213E-09 3.71341083417E-09 4.00252482891E-09 4.31414550402E-09 4.65002464852E-09 5.01205036328E-09 5.40225767512E-09 5.82283996060E-09 6.27616126757E-09 6.76476958624E-09 7.29141115938E-09 7.85904590335E-09 8.47086402589E-09 9.13030393294E-09 9.84107154187E-09 1.06071610779E-08 1.14328774939E-08 1.23228606376E-08 1.32821112877E-08 1.43160192279E-08 1.54303934853E-08 1.66314949280E-08 1.79260713985E-08 1.93213955667E-08 2.08253057376E-08 2.24462498146E-08 2.41933326842E-08 2.60763672960E-08 2.81059296695E-08 3.02934182348E-08 3.26511177189E-08 3.51922680323E-08 3.79311384938E-08 4.08831078227E-08 4.40647503229E-08 4.74939287986E-08 5.11898946118E-08 5.51733956089E-08 5.94667923108E-08 6.40941832046E-08 6.90815397239E-08 7.44568516930E-08 8.02502840881E-08 8.64943459145E-08 9.32240722227E-08 1.00477220231E-07 1.08294480639E-07 1.16719705344E-07 1.25800152812E-07 1.35586752471E-07 1.46134389583E-07 1.57502212217E-07 1.69753962000E-07 1.82958330496E-07 1.97189343182E-07 2.12526773210E-07 2.29056587161E-07 2.46871425353E-07 2.66071119356E-07 2.86763249478E-07 3.09063745562E-07 3.33097534120E-07 3.58999235635E-07 3.86913915814E-07 4.16997894876E-07 4.49419619501E-07 4.84360602209E-07 5.22016433286E-07 5.62597871003E-07 6.06332016045E-07 6.53463576688E-07 7.04256231735E-07 7.58994098642E-07 8.17983315076E-07 8.81553742526E-07 9.50060801383E-07 1.02388744761E-06 1.10344630193E-06 1.18918194315E-06 1.28157337832E-06 1.38113670334E-06 1.48842796845E-06 1.60404626457E-06 1.72863704726E-06 1.86289571663E-06 2.00757147265E-06 2.16347146728E-06 2.33146527567E-06 2.51248971139E-06 2.70755401157E-06 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