Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 9 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 3.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 10.00000000000 2.60000000000 -2.47490300184 5P 5 1 6.00 10.00000000000 2.00000000000 -1.37714143592 5D 5 2 0.00 10.00000000000 2.20000000000 -0.14837886205 6S 6 0 2.00 10.00000000000 2.60000000000 -0.23739477760 6P 6 1 0.00 10.00000000000 2.00000000000 -0.09137617534 0 Version Number Ba Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -90.05998828379 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 907 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 0.00 6S 0 2.00 6P 1 0.00 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6.10260897660E-01 6.29943417645E-01 6.49782455640E-01 6.69731985711E-01 6.89741201524E-01 7.09754291547E-01 7.29710227489E-01 7.49542563530E-01 7.69179257650E-01 7.88542513136E-01 8.07548649670E-01 8.26108008086E-01 8.44124894071E-01 8.61497570124E-01 8.78118299017E-01 8.93873450359E-01 9.08643676022E-01 9.22304162432E-01 9.34724971719E-01 9.45771476717E-01 9.55304902443E-01 9.63182980903E-01 9.69260730106E-01 9.73391364817E-01 9.75427346933E-01 9.75221583144E-01 9.72628776148E-01 9.67506930346E-01 9.59719019630E-01 9.49134809137E-01 9.35632834107E-01 9.19102522504E-01 8.99446452504E-01 8.76582725082E-01 8.50447430641E-01 8.20997175650E-01 7.88211637632E-01 7.52096095625E-01 7.12683888520E-01 6.70038733099E-01 6.24256829482E-01 5.75468673951E-01 5.23840480751E-01 4.69575118616E-01 4.12912447447E-01 3.54128944536E-01 2.93536500202E-01 2.31480268142E-01 1.68335459335E-01 1.04502981429E-01 4.04038463265E-02 -2.35276963251E-02 -8.68523031841E-02 -1.49134893026E-01 -2.09955072990E-01 -2.68918383843E-01 -3.25667981279E-01 -3.79896194453E-01 -4.31355198948E-01 -4.79865769714E-01 -5.25322767491E-01 -5.67695613732E-01 -6.07021538033E-01 -6.43388809463E-01 -6.76906467049E-01 -7.07656248492E-01 -7.35621352595E-01 -7.60586074297E-01 -7.81993215725E-01 -7.98799507677E-01 -8.09036543814E-01 -8.11926552018E-01 -8.06927947891E-01 -7.93770987950E-01 -7.72224760633E-01 -7.42183080903E-01 -7.03647349973E-01 -6.56801826074E-01 -6.01988645649E-01 -5.39828198892E-01 -4.71186577103E-01 -3.97352094822E-01 -3.20003360275E-01 -2.41452045245E-01 -1.64623378417E-01 -9.33737806134E-02 -3.24959796529E-02 1.18833570074E-02 5.20868073184E-06 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 2.93778938980E+00 1 2 -3.06268747660E+00 2 2 6.70892956349E+00 3 3 1.82527385895E+00 3 4 4.06351633181E-01 4 4 8.74575075875E-01 5 5 2.48344108032E+00 5 6 -9.85000034652E-01 6 6 1.21182537553E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.19955665491E-02 Q_int 0.00000000000E+00 5.11380932978E-13 2.08063852639E-12 4.76202926160E-12 8.61198430125E-12 1.36891896666E-11 2.00546692680E-11 2.77718708888E-11 3.69067552255E-11 4.75278880916E-11 5.97065358956E-11 7.35167645077E-11 8.90355416334E-11 1.06342842817E-10 1.25521761204E-10 1.46658621184E-10 1.69843096069E-10 1.95168329926E-10 2.22731063722E-10 2.52631765933E-10 2.84974767764E-10 3.19868403149E-10 3.57425153690E-10 3.97761798718E-10 4.40999570647E-10 4.87264315802E-10 5.36686660923E-10 5.89402185533E-10 6.45551600381E-10 7.05280932167E-10 7.68741714768E-10 8.36091187197E-10 9.07492498519E-10 9.83114919986E-10 1.06313406461E-09 1.14773211447E-09 1.23709805598E-09 1.33142792347E-09 1.43092505124E-09 1.53580033454E-09 1.64627249964E-09 1.76256838342E-09 1.88492322276E-09 2.01358095402E-09 2.14879452309E-09 2.29082620625E-09 2.43994794230E-09 2.59644167629E-09 2.76059971531E-09 2.93272509671E-09 3.11313196921E-09 3.30214598736E-09 3.50010471975E-09 3.70735807157E-09 3.92426872181E-09 4.15121257591E-09 4.38857923404E-09 4.63677247591E-09 4.89621076237E-09 5.16732775462E-09 5.45057285146E-09 5.74641174541E-09 6.05532699807E-09 6.37781863572E-09 6.71440476555E-09 7.06562221349E-09 7.43202718419E-09 7.81419594411E-09 8.21272552825E-09 8.62823447170E-09 9.06136356654E-09 9.51277664517E-09 9.98316139086E-09 1.04732301766E-08 1.09837209331E-08 1.15153980471E-08 1.20690532906E-08 1.26455067831E-08 1.32456079866E-08 1.38702367354E-08 1.45203043025E-08 1.51967545015E-08 1.59005648285E-08 1.66327476425E-08 1.73943513876E-08 1.81864618568E-08 1.90102035011E-08 1.98667407823E-08 2.07572795747E-08 2.16830686138E-08 2.26454009963E-08 2.36456157324E-08 2.46850993507E-08 2.57652875605E-08 2.68876669705E-08 2.80537768679E-08 2.92652110589E-08 3.05236197732E-08 3.18307116344E-08 3.31882556995E-08 3.45980835678E-08 3.60620915644E-08 3.75822429984E-08 3.91605705000E-08 4.07991784384E-08 4.25002454235E-08 4.42660268946E-08 4.60988577985E-08 4.80011553610E-08 4.99754219534E-08 5.20242480598E-08 5.41503153459E-08 5.63563998352E-08 5.86453751941E-08 6.10202161324E-08 6.34840019198E-08 6.60399200257E-08 6.86912698844E-08 7.14414667907E-08 7.42940459303E-08 7.72526665507E-08 8.03211162751E-08 8.35033155668E-08 8.68033223476E-08 9.02253367764E-08 9.37737061929E-08 9.74529302331E-08 1.01267666121E-07 1.05222734142E-07 1.09323123314E-07 1.13573997238E-07 1.17980700171E-07 1.22548763296E-07 1.27283911210E-07 1.32192068641E-07 1.37279367398E-07 1.42552153554E-07 1.48016994885E-07 1.53680688562E-07 1.59550269114E-07 1.65633016656E-07 1.71936465417E-07 1.78468412548E-07 1.85236927245E-07 1.92250360179E-07 1.99517353263E-07 2.07046849743E-07 2.14848104652E-07 2.22930695613E-07 2.31304534023E-07 2.39979876624E-07 2.48967337467E-07 2.58277900297E-07 2.67922931364E-07 2.77914192671E-07 2.88263855693E-07 2.98984515554E-07 3.10089205704E-07 3.21591413106E-07 3.33505093935E-07 3.45844689833E-07 3.58625144715E-07 3.71861922168E-07 3.85571023433E-07 3.99769006030E-07 4.14473003006E-07 4.29700742863E-07 4.45470570167E-07 4.61801466868E-07 4.78713074362E-07 4.96225716310E-07 5.14360422250E-07 5.33138952016E-07 5.52583821010E-07 5.72718326341E-07 5.93566573870E-07 6.15153506183E-07 6.37504931539E-07 6.60647553808E-07 6.84609003452E-07 7.09417869567E-07 7.35103733036E-07 7.61697200828E-07 7.89229941478E-07 8.17734721792E-07 8.47245444819E-07 8.77797189138E-07 9.09426249498E-07 9.42170178855E-07 9.76067831872E-07 1.01115940991E-06 1.04748650759E-06 1.08509216091E-06 1.12402089712E-06 1.16431878620E-06 1.20603349421E-06 1.24921433843E-06 1.29391234442E-06 1.34018030507E-06 1.38807284160E-06 1.43764646681E-06 1.48895965037E-06 1.54207288644E-06 1.59704876364E-06 1.65395203734E-06 1.71284970455E-06 1.77381108134E-06 1.83690788292E-06 1.90221430654E-06 1.96980711717E-06 2.03976573618E-06 2.11217233311E-06 2.18711192054E-06 2.26467245225E-06 2.34494492484E-06 2.42802348271E-06 2.51400552679E-06 2.60299182699E-06 2.69508663844E-06 2.79039782188E-06 2.88903696810E-06 2.99111952669E-06 3.09676493924E-06 3.20609677715E-06 3.31924288415E-06 3.43633552377E-06 3.55751153187E-06 3.68291247442E-06 3.81268481078E-06 3.94698006251E-06 4.08595498808E-06 4.22977176355E-06 4.37859816953E-06 4.53260778451E-06 4.69198018493E-06 4.85690115207E-06 5.02756288613E-06 5.20416422763E-06 5.38691088652E-06 5.57601567905E-06 5.77169877296E-06 5.97418794097E-06 6.18371882310E-06 6.40053519796E-06 6.62488926343E-06 6.85704192699E-06 7.09726310603E-06 7.34583203849E-06 7.60303760428E-06 7.86917865760E-06 8.14456437092E-06 8.42951459056E-06 8.72436020472E-06 9.02944352401E-06 9.34511867519E-06 9.67175200839E-06 1.00097225184E-05 1.03594222803E-05 1.07212569002E-05 1.10956459819E-05 1.14830236083E-05 1.18838388411E-05 1.22985562362E-05 1.27276563777E-05 1.31716364301E-05 1.36310107091E-05 1.41063112722E-05 1.45980885300E-05 1.51069118781E-05 1.56333703504E-05 1.61780732957E-05 1.67416510766E-05 1.73247557933E-05 1.79280620312E-05 1.85522676354E-05 1.91980945105E-05 1.98662894488E-05 2.05576249866E-05 2.12729002896E-05 2.20129420689E-05 2.27786055287E-05 2.35707753459E-05 2.43903666836E-05 2.52383262391E-05 2.61156333284E-05 2.70233010068E-05 2.79623772289E-05 2.89339460478E-05 2.99391288549E-05 3.09790856634E-05 3.20550164341E-05 3.31681624478E-05 3.43198077238E-05 3.55112804873E-05 3.67439546867E-05 3.80192515629E-05 3.93386412718E-05 4.07036445626E-05 4.21158345129E-05 4.35768383234E-05 4.50883391730E-05 4.66520781383E-05 4.82698561772E-05 4.99435361806E-05 5.16750450941E-05 5.34663761112E-05 5.53195909415E-05 5.72368221559E-05 5.92202756110E-05 6.12722329563E-05 6.33950542262E-05 6.55911805194E-05 6.78631367697E-05 7.02135346101E-05 7.26450753339E-05 7.51605529561E-05 7.77628573775E-05 8.04549776565E-05 8.32400053903E-05 8.61211382107E-05 8.91016833974E-05 9.21850616124E-05 9.53748107604E-05 9.86745899787E-05 1.02088183761E-04 1.05619506218E-04 1.09272605485E-04 1.13051668268E-04 1.16961024555E-04 1.21005152468E-04 1.25188683295E-04 1.29516406670E-04 1.33993275944E-04 1.38624413718E-04 1.43415117572E-04 1.48370865976E-04 1.53497324398E-04 1.58800351615E-04 1.64286006233E-04 1.69960553415E-04 1.75830471838E-04 1.81902460873E-04 1.88183448001E-04 1.94680596472E-04 2.01401313212E-04 2.08353256988E-04 2.15544346837E-04 2.22982770768E-04 2.30676994748E-04 2.38635771971E-04 2.46868152430E-04 2.55383492795E-04 2.64191466603E-04 2.73302074777E-04 2.82725656475E-04 2.92472900287E-04 3.02554855782E-04 3.12982945415E-04 3.23768976814E-04 3.34925155449E-04 3.46464097685E-04 3.58398844256E-04 3.70742874137E-04 3.83510118855E-04 3.96714977231E-04 4.10372330565E-04 4.24497558294E-04 4.39106554107E-04 4.54215742548E-04 4.69842096113E-04 4.86003152848E-04 5.02717034470E-04 5.20002465009E-04 5.37878789991E-04 5.56365996178E-04 5.75484731858E-04 5.95256327723E-04 6.15702818317E-04 6.36846964089E-04 6.58712274046E-04 6.81323029022E-04 7.04704305573E-04 7.28882000510E-04 7.53882856063E-04 7.79734485712E-04 8.06465400662E-04 8.34105036994E-04 8.62683783479E-04 8.92233010071E-04 9.22785097080E-04 9.54373465021E-04 9.87032605155E-04 1.02079811070E-03 1.05570670873E-03 1.09179629275E-03 1.12910595594E-03 1.16767602505E-03 1.20754809496E-03 1.24876506387E-03 1.29137116913E-03 1.33541202363E-03 1.38093465281E-03 1.42798753220E-03 1.47662062547E-03 1.52688542305E-03 1.57883498106E-03 1.63252396072E-03 1.68800866815E-03 1.74534709438E-03 1.80459895563E-03 1.86582573374E-03 1.92909071669E-03 1.99445903911E-03 2.06199772269E-03 2.13177571635E-03 2.20386393611E-03 2.27833530456E-03 2.35526478961E-03 2.43472944261E-03 2.51680843551E-03 2.60158309691E-03 2.68913694687E-03 2.77955573015E-03 2.87292744772E-03 2.96934238635E-03 3.06889314575E-03 3.17167466334E-03 3.27778423598E-03 3.38732153847E-03 3.50038863849E-03 3.61709000740E-03 3.73753252667E-03 3.86182548922E-03 3.99008059541E-03 4.12241194290E-03 4.25893601000E-03 4.39977163160E-03 4.54503996732E-03 4.69486446082E-03 4.84937078969E-03 5.00868680498E-03 5.17294245943E-03 5.34226972355E-03 5.51680248827E-03 5.69667645326E-03 5.88202899957E-03 6.07299904535E-03 6.26972688328E-03 6.47235399819E-03 6.68102286332E-03 6.89587671355E-03 7.11705929376E-03 7.34471458046E-03 7.57898647458E-03 7.82001846333E-03 8.06795324869E-03 8.32293234020E-03 8.58509560936E-03 8.85458080279E-03 9.13152301133E-03 9.41605409179E-03 9.70830203818E-03 1.00083902987E-02 1.03164370348E-02 1.06325543185E-02 1.09568472637E-02 1.12894130867E-02 1.16303400919E-02 1.19797065769E-02 1.23375796530E-02 1.27040139744E-02 1.30790503706E-02 1.34627143766E-02 1.38550146542E-02 1.42559412966E-02 1.46654640115E-02 1.50835301735E-02 1.55100627390E-02 1.59449580148E-02 1.63880832744E-02 1.68392742093E-02 1.72983322112E-02 1.77650214712E-02 1.82390658905E-02 1.87201457893E-02 1.92078944064E-02 1.97018941773E-02 2.02016727813E-02 2.07066989468E-02 2.12163780028E-02 2.17300471669E-02 2.22469705585E-02 2.27663339256E-02 2.32872390752E-02 2.38086979959E-02 2.43296266641E-02 2.48488385212E-02 2.53650376164E-02 2.58768114028E-02 2.63826231833E-02 2.68808041966E-02 2.73695453414E-02 2.78468885339E-02 2.83107176983E-02 2.87587493917E-02 2.91885230667E-02 2.95973909793E-02 2.99825077523E-02 3.03408196097E-02 3.06690532997E-02 3.09637047329E-02 3.12210273643E-02 3.14370203572E-02 3.16074165733E-02 3.17276704411E-02 3.17929457654E-02 3.17981035503E-02 3.17376899180E-02 3.16059242221E-02 3.13966874634E-02 3.11035111348E-02 3.07195666373E-02 3.02376554286E-02 2.96502000830E-02 2.89492364670E-02 2.81264072557E-02 2.71729570416E-02 2.60797293151E-02 2.48371656254E-02 2.34353072622E-02 2.18637998326E-02 2.01119011429E-02 1.81684928335E-02 1.60220962553E-02 1.36608931163E-02 1.10727514729E-02 8.24525768195E-03 5.16575497835E-03 1.82138938754E-03 -1.80083627129E-03 -5.71399948947E-03 -9.93118543518E-03 -1.44654036950E-02 -1.93294934664E-02 -2.45360162446E-02 -3.00971350229E-02 -3.60244790075E-02 -4.23289928469E-02 -4.90207693818E-02 -5.61088649508E-02 -6.36010963352E-02 -7.15038184969E-02 -7.98216823686E-02 -8.85573720908E-02 -9.77113212698E-02 -1.07281408053E-01 -1.17262629099E-01 -1.27646752861E-01 -1.38421953015E-01 -1.49572423340E-01 -1.61077975965E-01 -1.72913625554E-01 -1.85049162778E-01 -1.97448721381E-01 -2.10070344108E-01 -2.22865554026E-01 -2.35778939021E-01 -2.48747758788E-01 -2.61701585254E-01 -2.74561989181E-01 -2.87242287648E-01 -2.99647369250E-01 -3.11673616048E-01 -3.23208943668E-01 -3.34132983319E-01 -3.44317431897E-01 -3.53626598612E-01 -3.61918178689E-01 -3.69044286442E-01 -3.74852781243E-01 -3.79188920407E-01 -3.81897372438E-01 -3.82824622149E-01 -3.81821795385E-01 -3.78747924918E-01 -3.73473669949E-01 -3.65885488694E-01 -3.55890245850E-01 -3.43420213257E-01 -3.28438391399E-01 -3.10944040104E-01 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