Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 2 12 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.24780152603E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 9.00 10.00000000000 1.80000000000 -0.45580116731 6S 6 0 1.00 10.00000000000 2.26000000000 -0.42106301908 6P 6 1 0.00 10.00000000000 2.32399141017 -0.06697420374 0 Version Number pt Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 10.00000000000 Z valence -88.64879046471 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 985 Number of points in mesh 3 3 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 9.00 6S 0 1.00 6P 1 0.00 0.00000000000E+00 1.96479353672E-07 3.96260804275E-07 5.99399847942E-07 8.05952913492E-07 1.01597737810E-06 1.22953158326E-06 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1.67545044285E-11 1.75065217863E-11 1.82904225229E-11 1.91197948721E-11 1.99894214380E-11 2.08980607959E-11 2.18653767754E-11 2.28672799164E-11 2.39285862370E-11 2.50426143745E-11 2.62156522074E-11 2.74429476510E-11 2.87374420733E-11 3.00967300728E-11 3.15253189442E-11 3.30283008777E-11 3.46097992842E-11 3.62678729798E-11 3.80157154485E-11 3.98490119817E-11 4.17867030449E-11 4.38115203781E-11 4.59469962494E-11 4.81892095706E-11 5.05612885063E-11 5.30357062445E-11 5.56442286672E-11 5.83964056425E-11 6.12821778804E-11 6.43232157503E-11 6.75162319243E-11 7.08779250259E-11 7.44110717978E-11 7.81283924086E-11 8.20421604242E-11 8.61587270769E-11 9.04750652525E-11 9.50368378400E-11 9.98189949742E-11 1.04861494916E-10 1.10149427350E-10 1.15726591627E-10 1.21593786399E-10 1.27748202223E-10 1.34247009477E-10 1.41066287940E-10 1.48239833958E-10 1.55798607675E-10 1.63736979569E-10 1.72095668106E-10 1.80888590438E-10 1.90122195517E-10 1.99868951564E-10 2.10083873813E-10 2.20870724165E-10 2.32173400203E-10 2.44093371224E-10 2.56633922465E-10 2.69811113943E-10 2.83679539070E-10 2.98266986222E-10 3.13625704397E-10 3.29747698813E-10 3.46750656473E-10 3.64606497063E-10 3.83410860628E-10 4.03160479318E-10 4.23987186095E-10 4.45848692555E-10 4.68854694923E-10 4.93075148055E-10 5.18546471322E-10 5.45304769336E-10 5.73523971854E-10 6.03136971043E-10 6.34332618226E-10 6.67121397765E-10 7.01633900953E-10 7.37914411113E-10 7.76093036292E-10 8.16245801571E-10 8.58495824653E-10 9.02920293684E-10 9.49631233177E-10 9.98830998898E-10 1.05050535198E-09 1.10489461657E-09 1.16212894245E-09 1.22225825991E-09 1.28559216958E-09 1.35213605883E-09 1.42217005357E-09 1.49581160179E-09 1.57329558637E-09 1.65473945392E-09 1.74047561492E-09 1.83057521006E-09 1.92541086687E-09 2.02510443601E-09 2.12999341445E-09 2.24030287862E-09 2.35628088028E-09 2.47832937959E-09 2.60667274507E-09 2.74159531019E-09 2.88362109854E-09 3.03286774587E-09 3.18990785981E-09 3.35505426639E-09 3.52873098372E-09 3.71139994362E-09 3.90352281596E-09 4.10552535900E-09 4.31804752268E-09 4.54150797252E-09 4.77652796623E-09 5.02367316910E-09 5.28360016331E-09 5.55698945730E-09 5.84446676558E-09 6.14676604431E-09 6.46476973696E-09 6.79908324230E-09 7.15077075319E-09 7.52053087015E-09 7.90941861424E-09 8.31838909914E-09 8.74844774818E-09 9.20072452990E-09 9.67633796048E-09 1.01764849307E-08 1.07024265694E-08 1.12555747220E-08 1.18371466413E-08 1.24488515400E-08 1.30919658818E-08 1.37684038600E-08 1.44795841629E-08 1.52275509776E-08 1.60139890384E-08 1.68410831611E-08 1.77107478546E-08 1.86252112396E-08 1.95869169866E-08 2.05980899127E-08 2.16614720887E-08 2.27796016328E-08 2.39553346432E-08 2.51916764328E-08 2.64917381525E-08 2.78587321014E-08 2.92962064784E-08 3.08076770925E-08 3.23970011104E-08 3.40682650431E-08 3.58255080950E-08 3.76732919962E-08 3.96161450061E-08 4.16592701613E-08 4.38073036207E-08 4.60661230338E-08 4.84411510948E-08 5.09384327306E-08 5.35643159349E-08 5.63253149453E-08 5.92285108104E-08 6.22809516115E-08 6.54906379141E-08 6.88654095897E-08 7.24139165543E-08 7.61448892800E-08 8.00680255342E-08 8.41927124475E-08 8.85297956610E-08 9.30900344042E-08 9.78847312690E-08 1.02926109891E-07 1.08226742041E-07 1.13800109339E-07 1.19659972228E-07 1.25821386441E-07 1.32299404462E-07 1.39110771399E-07 1.46272249444E-07 1.53802000988E-07 1.61718825953E-07 1.70042823607E-07 1.78794620313E-07 1.87996461210E-07 1.97671261926E-07 2.07843335814E-07 2.18538409774E-07 2.29783135211E-07 2.41605860854E-07 2.54036070412E-07 2.67105363306E-07 2.80846203047E-07 2.95292983318E-07 3.10482560334E-07 3.26452377410E-07 3.43242773907E-07 3.60896161499E-07 3.79456230282E-07 3.98970171029E-07 4.19486683609E-07 4.41056837098E-07 4.63735696270E-07 4.87579102241E-07 5.12647736145E-07 5.39003850965E-07 5.66713836068E-07 5.95847174007E-07 6.26477005995E-07 6.58679701927E-07 6.92536764738E-07 7.28132407518E-07 7.65556115745E-07 8.04901895313E-07 8.46268231920E-07 8.89758739408E-07 9.35482499441E-07 9.83554382537E-07 1.03409430211E-06 1.08722975815E-06 1.14309309800E-06 1.20182493774E-06 1.26357204008E-06 1.32848944319E-06 1.39673976283E-06 1.46849412104E-06 1.54393130627E-06 1.62324250226E-06 1.70662413853E-06 1.79428631516E-06 1.88644872901E-06 1.98334127431E-06 2.08520829898E-06 2.19230293708E-06 2.30489543643E-06 2.42326626136E-06 2.54771294581E-06 2.67854613608E-06 2.81609517201E-06 2.96070230649E-06 3.11273133201E-06 3.27256243098E-06 3.44059570086E-06 3.61725171413E-06 3.80297374228E-06 3.99822526991E-06 4.20349659279E-06 4.41930066265E-06 4.64617785376E-06 4.88469668008E-06 5.13545323675E-06 5.39907661405E-06 5.67622463560E-06 5.96759286511E-06 6.27390981756E-06 6.59594192010E-06 6.93449499053E-06 7.29041677235E-06 7.66459750019E-06 8.05797401013E-06 8.47152956048E-06 8.90629981741E-06 9.36337210919E-06 9.84389058386E-06 1.03490562324E-05 1.08801334594E-05 1.14384512230E-05 1.20254050816E-05 1.26424634913E-05 1.32911709585E-05 1.39731473834E-05 1.46901007151E-05 1.54438234458E-05 1.62361986482E-05 1.70692101868E-05 1.79449387324E-05 1.88655757432E-05 1.98334212956E-05 2.08508954415E-05 2.19205425169E-05 2.30450358808E-05 2.42271856020E-05 2.54699466976E-05 2.67764264778E-05 2.81498874401E-05 2.95937642425E-05 3.11116642304E-05 3.27073773898E-05 3.43848953317E-05 3.61484048615E-05 3.80023136892E-05 3.99512515141E-05 4.20000876314E-05 4.41539368769E-05 4.64181813566E-05 4.87984709549E-05 5.13007547542E-05 5.39312736159E-05 5.66966019615E-05 5.96036356797E-05 6.26596364274E-05 6.58722286877E-05 6.92494308908E-05 7.27996689391E-05 7.65318024670E-05 8.04551423564E-05 8.45794744883E-05 8.89150869159E-05 9.34727924265E-05 9.82639572156E-05 1.03300524970E-04 1.08595055681E-04 1.14160744742E-04 1.20011464995E-04 1.26161798071E-04 1.32627067288E-04 1.39423378356E-04 1.46567665622E-04 1.54077718469E-04 1.61972239014E-04 1.70270884903E-04 1.78994313317E-04 1.88164233753E-04 1.97803470195E-04 2.07936001021E-04 2.18587032554E-04 2.29783055578E-04 2.41551905183E-04 2.53922844218E-04 2.66926614233E-04 2.80595533885E-04 2.94963553803E-04 3.10066366963E-04 3.25941470028E-04 3.42628274190E-04 3.60168189844E-04 3.78604738172E-04 3.97983650722E-04 4.18352972254E-04 4.39763206061E-04 4.62267403945E-04 4.85921318850E-04 5.10783528961E-04 5.36915584700E-04 5.64382154489E-04 5.93251189111E-04 6.23594081888E-04 6.55485834748E-04 6.89005243230E-04 7.24235114497E-04 7.61262406237E-04 8.00178502461E-04 8.41079387487E-04 8.84065893233E-04 9.29243957798E-04 9.76724830018E-04 1.02662541080E-03 1.07906844066E-03 1.13418289105E-03 1.19210418201E-03 1.25297457487E-03 1.31694345413E-03 1.38416773088E-03 1.45481217074E-03 1.52904981250E-03 1.60706236516E-03 1.68904063198E-03 1.77518496783E-03 1.86570572626E-03 1.96082379298E-03 2.06077104301E-03 2.16579093820E-03 2.27613904236E-03 2.39208364836E-03 2.51390636578E-03 2.64190280325E-03 2.77638319912E-03 2.91767319586E-03 3.06611449420E-03 3.22206571388E-03 3.38590316010E-03 3.55802166011E-03 3.73883548461E-03 3.92877925764E-03 4.12830891480E-03 4.33790271052E-03 4.55806232667E-03 4.78931387722E-03 5.03220917097E-03 5.28732680197E-03 5.55527349761E-03 5.83668536058E-03 6.13222926937E-03 6.44260424332E-03 6.76854302623E-03 7.11081348143E-03 7.47022033775E-03 7.84760675863E-03 8.24385612742E-03 8.65989383358E-03 9.09668916398E-03 9.55525724789E-03 1.00366610568E-02 1.05420135645E-02 1.10724798565E-02 1.16292794562E-02 1.22136886073E-02 1.28270427706E-02 1.34707390274E-02 1.41462388187E-02 1.48550704867E-02 1.55988321192E-02 1.63791944330E-02 1.71979036024E-02 1.80567844418E-02 1.89577434117E-02 1.99027718631E-02 2.08939493443E-02 2.19334469607E-02 2.30235308103E-02 2.41665655533E-02 2.53650179996E-02 2.66214607862E-02 2.79385761080E-02 2.93191595761E-02 3.07661239506E-02 3.22825032057E-02 3.38714562907E-02 3.55362711716E-02 3.72803688466E-02 3.91073071913E-02 4.10207849769E-02 4.30246458198E-02 4.51228819757E-02 4.73196381954E-02 4.96192154045E-02 5.20260742632E-02 5.45448386967E-02 5.71802990514E-02 5.99374152476E-02 6.28213194865E-02 6.58373190106E-02 6.89908980071E-02 7.22877197313E-02 7.57336278326E-02 7.93346472924E-02 8.30969849365E-02 8.70270293117E-02 9.11313497837E-02 9.54166951878E-02 9.98899914527E-02 1.04558338449E-01 1.09429005905E-01 1.14509428193E-01 1.19807198233E-01 1.25330059658E-01 1.31085898412E-01 1.37082732071E-01 1.43328698241E-01 1.49832041138E-01 1.56601096098E-01 1.63644272658E-01 1.70970035184E-01 1.78586881644E-01 1.86503319824E-01 1.94727841569E-01 2.03268893664E-01 2.12134847178E-01 2.21333962741E-01 2.30874354050E-01 2.40763947308E-01 2.51010438406E-01 2.61621245997E-01 2.72603461881E-01 2.83963797464E-01 2.95708527089E-01 3.07843427336E-01 3.20373713306E-01 3.33303970684E-01 3.46638084746E-01 3.60379165503E-01 3.74529469401E-01 3.89090318050E-01 4.04062012753E-01 4.19443747634E-01 4.35233517960E-01 4.51428027579E-01 4.68022593166E-01 4.85011046542E-01 5.02385635754E-01 5.20136924702E-01 5.38253691700E-01 5.56722827891E-01 5.75529235690E-01 5.94655727081E-01 6.14082923021E-01 6.33789153638E-01 6.53750359744E-01 6.73939994839E-01 6.94328929533E-01 7.14885355292E-01 7.35574689613E-01 7.56359479939E-01 7.77199305973E-01 7.98050678560E-01 8.18866932813E-01 8.39598113240E-01 8.60190846377E-01 8.80588199072E-01 9.00729514659E-01 9.20550224348E-01 9.39981625160E-01 9.58950618625E-01 9.77379401114E-01 9.95185098168E-01 1.01227933250E+00 1.02856771668E+00 1.04394926119E+00 1.05831568782E+00 1.07155064186E+00 1.08352879563E+00 1.09411484148E+00 1.10316237439E+00 1.11051267119E+00 1.11599338082E+00 1.11941714918E+00 1.12058021433E+00 1.11926102421E+00 1.11521894463E+00 1.10819315020E+00 1.09790181444E+00 1.08404174512E+00 1.06628864560E+00 1.04429821866E+00 1.01770836897E+00 9.86142804607E-01 9.49216374112E-01 9.06542520818E-01 8.57743260507E-01 8.02462113654E-01 7.40380419208E-01 6.71237430825E-01 5.94854526761E-01 5.11163740461E-01 4.20240623339E-01 3.22341159784E-01 2.17942044380E-01 1.07783074051E-01 -7.09032428496E-03 -1.25287352504E-01 -2.45038971928E-01 -3.64177405968E-01 -4.80135147678E-01 -5.89972423722E-01 -6.90443930172E-01 -7.78117355090E-01 -8.49557324687E-01 -9.01588330733E-01 -9.31647883133E-01 -9.38235039381E-01 -9.21447258343E-01 -8.83576727915E-01 -8.29700929817E-01 -7.68143916207E-01 -7.10594280249E-01 -6.71528470464E-01 -6.66382858503E-01 -7.07622179462E-01 -7.97368238832E-01 -9.15086173022E-01 -9.93499877674E-01 -9.19694694422E-01 -7.78648416706E-01 -6.45355998773E-01 -5.18911976858E-01 -4.02761934672E-01 -2.99445190557E-01 -2.11032384673E-01 -1.38808036452E-01 -8.32414985734E-02 -4.37517722170E-02 -1.87621631071E-02 -5.59502928115E-03 -7.39928042217E-04 -5.00830042515E-05 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 4 Number of nonzero Dij 1 1 9.66460861873E+00 2 2 -9.14826535741E+00 2 3 -4.50747567154E+00 3 3 -2.89999880111E+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 4 1.00000000000E+00 5 1.00000000000E+00 1 1 1 i j (l(j)) 0.00000000000E+00 Q_int 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 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 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