Generated using Vanderbilt code, version 7 3 5 Author: Antonio Suriano Generation date: 6 6 4 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 -0.45139209942 6S 6 0 1.00 10.00000000000 2.26000000000 -0.41592695909 6P 6 1 0.00 10.00000000000 2.32399141017 -0.06174414968 0 Version Number pt Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -88.39607465395 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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1.69013140041E-11 1.76586015859E-11 1.84566742462E-11 1.92888016785E-11 2.01694486709E-11 2.10891198777E-11 2.20643586453E-11 2.30795720763E-11 2.41481034955E-11 2.52780969734E-11 2.64598258785E-11 2.77022175815E-11 2.90102946897E-11 3.03843861898E-11 3.18275423132E-11 3.33462030137E-11 3.49428061848E-11 3.66271228741E-11 3.83822079667E-11 4.02443363541E-11 4.21975853685E-11 4.42416662125E-11 4.64102640577E-11 4.86722915688E-11 5.10629540875E-11 5.35751101444E-11 5.62020177986E-11 5.89896782218E-11 6.19143221359E-11 6.49720189692E-11 6.82142906159E-11 7.16021562561E-11 7.51801548892E-11 7.89386031913E-11 8.28957982162E-11 8.70483376738E-11 9.14257427410E-11 9.60259807746E-11 1.00874225617E-10 1.05952758408E-10 1.11319534421E-10 1.16943727818E-10 1.22884190291E-10 1.29108341978E-10 1.35663736844E-10 1.42572655504E-10 1.49833167362E-10 1.57451788020E-10 1.65500732210E-10 1.73935957202E-10 1.82828684776E-10 1.92182892617E-10 2.02014347960E-10 2.12362629453E-10 2.23249725263E-10 2.34694178897E-10 2.46751077442E-10 2.59406716396E-10 2.72754747231E-10 2.86767732847E-10 3.01517765339E-10 3.17050022499E-10 3.33354310594E-10 3.50543812913E-10 3.68607885566E-10 3.87609267526E-10 4.07588678041E-10 4.28646637668E-10 4.50741687232E-10 4.74028352066E-10 4.98497199763E-10 5.24267496707E-10 5.51329800702E-10 5.79848185319E-10 6.09803079637E-10 6.41356158340E-10 6.74497431302E-10 7.09402362771E-10 7.46101088213E-10 7.84697525263E-10 8.25307767480E-10 8.68019654355E-10 9.12944285205E-10 9.60214068520E-10 1.00991850021E-09 1.06218858559E-09 1.11722879445E-09 1.17503394018E-09 1.23591896212E-09 1.29989665215E-09 1.36722369153E-09 1.43803725882E-09 1.51252215486E-09 1.59084825856E-09 1.67325076691E-09 1.75988916033E-09 1.85108339357E-09 1.94691137826E-09 2.04777263284E-09 2.15383248815E-09 2.26536424451E-09 2.38270599238E-09 2.50606892642E-09 2.63585578973E-09 2.77236599298E-09 2.91591258637E-09 3.06688070929E-09 3.22570440179E-09 3.39267694157E-09 3.56833250867E-09 3.75305706181E-09 3.94734675238E-09 4.15163048943E-09 4.36653077709E-09 4.59251658333E-09 4.83019647803E-09 5.08011896863E-09 5.34300023748E-09 5.61945106648E-09 5.91015278552E-09 6.21592651604E-09 6.53740286064E-09 6.87562671238E-09 7.23119181981E-09 7.60512939181E-09 7.99843184945E-09 8.41200806328E-09 8.84689457607E-09 9.30431918572E-09 9.78524913653E-09 1.02910790025E-08 1.08229235880E-08 1.13823499265E-08 1.19704635246E-08 1.25890705844E-08 1.32394354844E-08 1.39235313364E-08 1.46427375226E-08 1.53990984860E-08 1.61944966443E-08 1.70308313904E-08 1.79103714881E-08 1.88351517283E-08 1.98076786344E-08 2.08303620672E-08 2.19056071147E-08 2.30364568971E-08 2.42254688997E-08 2.54756856495E-08 2.67904994793E-08 2.81729145964E-08 2.96265809881E-08 3.11551431432E-08 3.27624295374E-08 3.44525305446E-08 3.62295841997E-08 3.80983091274E-08 4.00630992386E-08 4.21291769006E-08 4.43016055744E-08 4.65858252831E-08 4.89877332153E-08 5.15131834362E-08 5.41687754927E-08 5.69608523739E-08 5.98969097037E-08 6.29837207044E-08 6.62297907716E-08 6.96426518706E-08 7.32311187799E-08 7.70043220374E-08 8.09715696469E-08 8.51431857885E-08 8.95290121307E-08 9.41407673911E-08 9.89896333445E-08 1.04087988240E-07 1.09448353044E-07 1.15084814135E-07 1.21010825384E-07 1.27241757812E-07 1.33792901764E-07 1.40681398985E-07 1.47923498265E-07 1.55538451718E-07 1.63544668874E-07 1.71962582171E-07 1.80813435187E-07 1.90118852349E-07 1.99903161726E-07 2.10190161398E-07 2.21005869497E-07 2.32377790432E-07 2.44333772665E-07 2.56904572003E-07 2.70121449554E-07 2.84017350768E-07 2.98627516064E-07 3.13988508778E-07 3.30138568537E-07 3.47118996082E-07 3.64971295280E-07 3.83741268926E-07 4.03475575580E-07 4.24223641262E-07 4.46037746767E-07 4.68972401515E-07 4.93085377303E-07 5.18436977585E-07 5.45090727533E-07 5.73113841876E-07 6.02576064562E-07 6.33551872138E-07 6.66118562905E-07 7.00357653507E-07 7.36355305723E-07 7.74202088865E-07 8.13991811000E-07 8.55825594178E-07 8.99807189426E-07 9.46047438368E-07 9.94662245975E-07 1.04577302331E-06 1.09950843516E-06 1.15600284493E-06 1.21539800099E-06 1.27784234327E-06 1.34349312518E-06 1.41251415080E-06 1.48507878510E-06 1.56136838453E-06 1.64157468506E-06 1.72589842454E-06 1.81455057781E-06 1.90775374885E-06 2.00574082763E-06 2.10875789891E-06 2.21706226599E-06 2.33092642508E-06 2.45063376129E-06 2.57648615082E-06 2.70879688118E-06 2.84789881796E-06 2.99413956286E-06 3.14788526405E-06 3.30952112002E-06 3.47945219547E-06 3.65810330683E-06 3.84592210888E-06 4.04337923040E-06 4.25096801022E-06 4.46920901656E-06 4.69864847340E-06 4.93986053217E-06 5.19344890772E-06 5.46004833973E-06 5.74032656185E-06 6.03498465887E-06 6.34476005271E-06 6.67042863197E-06 7.01280429862E-06 7.37274451930E-06 7.75115072843E-06 8.14896790048E-06 8.56719337551E-06 9.00687173623E-06 9.46910528526E-06 9.95504765553E-06 1.04659174340E-05 1.10029898710E-05 1.15676106949E-05 1.21611906670E-05 1.27852149162E-05 1.34412456212E-05 1.41309203094E-05 1.48559667056E-05 1.56181971451E-05 1.64195166946E-05 1.72619305187E-05 1.81475435043E-05 1.90785709156E-05 2.00573405549E-05 2.10862976627E-05 2.21680171489E-05 2.33051994515E-05 2.45006910330E-05 2.57574757716E-05 2.70786983540E-05 2.84676562980E-05 2.99278271622E-05 3.14628504147E-05 3.30765704956E-05 3.47730126583E-05 3.65564178452E-05 3.84312407525E-05 4.04021644919E-05 4.24741113760E-05 4.46522543991E-05 4.69420382623E-05 4.93491747341E-05 5.18796765114E-05 5.45398635449E-05 5.73363718992E-05 6.02761879001E-05 6.33666458990E-05 6.66154560655E-05 7.00307353282E-05 7.36209937740E-05 7.73951982779E-05 8.13627586692E-05 8.55335762548E-05 8.99180493255E-05 9.45271154816E-05 9.93722665405E-05 1.04465582771E-04 1.09819761426E-04 1.15448147057E-04 1.21364773018E-04 1.27584373349E-04 1.34122453795E-04 1.40995296186E-04 1.48220024470E-04 1.55814625726E-04 1.63798015130E-04 1.72190065253E-04 1.81011670044E-04 1.90284776761E-04 2.00032468308E-04 2.10278985690E-04 2.21049824188E-04 2.32371762175E-04 2.44272954497E-04 2.56782977937E-04 2.69932931809E-04 2.83755479786E-04 2.98284965403E-04 3.13557466385E-04 3.29610901469E-04 3.46485125144E-04 3.64221998029E-04 3.82865536566E-04 4.02461965081E-04 4.23059879858E-04 4.44710327201E-04 4.67466958457E-04 4.91386138009E-04 5.16527092416E-04 5.42952059736E-04 5.70726412692E-04 5.99918862016E-04 6.30601581116E-04 6.62850401998E-04 6.96744995938E-04 7.32369064947E-04 7.69810539987E-04 8.09161791048E-04 8.50519882317E-04 8.93986721597E-04 9.39669429470E-04 9.87680462805E-04 1.03813799686E-03 1.09116612434E-03 1.14689521001E-03 1.20546216362E-03 1.26701077082E-03 1.33169206718E-03 1.39966464485E-03 1.47109506357E-03 1.54615823483E-03 1.62503782267E-03 1.70792669924E-03 1.79502736183E-03 1.88655244111E-03 1.98272518291E-03 2.08377994628E-03 2.18996279600E-03 2.30153202727E-03 2.41875878024E-03 2.54192766818E-03 2.67133742100E-03 2.80730157070E-03 2.95014918217E-03 3.10022556712E-03 3.25789310605E-03 3.42353203519E-03 3.59754132051E-03 3.78033953920E-03 3.97236583200E-03 4.17408083813E-03 4.38596778088E-03 4.60853346099E-03 4.84230942192E-03 5.08785307908E-03 5.34574892789E-03 5.61660984973E-03 5.90107835578E-03 6.19982803283E-03 6.51356491276E-03 6.84302900704E-03 7.18899583537E-03 7.55227802164E-03 7.93372705467E-03 8.33423490698E-03 8.75473597717E-03 9.19620890452E-03 9.65967855142E-03 1.01462180404E-02 1.06569508839E-02 1.11930531247E-02 1.17557556824E-02 1.23463466355E-02 1.29661737136E-02 1.36166467741E-02 1.42992404342E-02 1.50154967672E-02 1.57670280384E-02 1.65555196404E-02 1.73827329542E-02 1.82505084919E-02 1.91607689127E-02 2.01155223186E-02 2.11168655161E-02 2.21669873608E-02 2.32681722553E-02 2.44228036544E-02 2.56333676804E-02 2.69024567544E-02 2.82327733680E-02 2.96271338567E-02 3.10884721834E-02 3.26198438986E-02 3.42244299672E-02 3.59055406823E-02 3.76666196828E-02 3.95112477483E-02 4.14431468110E-02 4.34661836951E-02 4.55843740403E-02 4.78018859082E-02 5.01230434765E-02 5.25523304774E-02 5.50943935812E-02 5.77540454542E-02 6.05362678203E-02 6.34462139702E-02 6.64892112834E-02 6.96707631912E-02 7.29965508163E-02 7.64724342649E-02 8.01044532958E-02 8.38988275965E-02 8.78619562137E-02 9.20004167098E-02 9.63209631001E-02 1.00830523391E-01 1.05536195945E-01 1.10445245023E-01 1.15565095212E-01 1.20903324646E-01 1.26467657026E-01 1.32265952357E-01 1.38306195990E-01 1.44596486273E-01 1.51145020561E-01 1.57960079130E-01 1.65050007538E-01 1.72423196505E-01 1.80088060112E-01 1.88053011089E-01 1.96326434248E-01 2.04916656875E-01 2.13831916792E-01 2.23080327239E-01 2.32669839172E-01 2.42608200274E-01 2.52902910815E-01 2.63561176516E-01 2.74589857515E-01 2.85995414837E-01 2.97783852306E-01 3.09960655913E-01 3.22530729165E-01 3.35498325082E-01 3.48866974806E-01 3.62639412774E-01 3.76817498577E-01 3.91402135950E-01 4.06393188306E-01 4.21789392334E-01 4.37588268008E-01 4.53786027749E-01 4.70377482456E-01 4.87355946967E-01 5.04713144111E-01 5.22439107930E-01 5.40522087219E-01 5.58948448748E-01 5.77702581771E-01 5.96766803140E-01 6.16121264587E-01 6.35743861301E-01 6.55610143030E-01 6.75693227266E-01 6.95963714594E-01 7.16389605635E-01 7.36936220040E-01 7.57566114753E-01 7.78239002487E-01 7.98911666881E-01 8.19537872938E-01 8.40068269725E-01 8.60450281730E-01 8.80627984124E-01 9.00541957697E-01 9.20129116203E-01 9.39322500511E-01 9.58051030434E-01 9.76239206097E-01 9.93806749779E-01 1.01066817665E+00 1.02673228544E+00 1.04190155696E+00 1.05607145119E+00 1.06912959306E+00 1.08095483973E+00 1.09141622515E+00 1.10037178070E+00 1.10766723803E+00 1.11313462684E+00 1.11659078992E+00 1.11783585178E+00 1.11665169040E+00 1.11280048310E+00 1.10602341736E+00 1.09603968718E+00 1.08254592277E+00 1.06521623967E+00 1.04370312944E+00 1.01763945754E+00 9.86641876773E-01 9.50316009362E-01 9.08263789858E-01 8.60093398342E-01 8.05432231042E-01 7.43943361702E-01 6.75345918054E-01 5.99439730188E-01 5.16134484579E-01 4.25483417957E-01 3.27721288542E-01 2.23305945728E-01 1.12962247886E-01 -2.27367631973E-03 -1.21012789521E-01 -2.41478302335E-01 -3.61483251169E-01 -4.78427813777E-01 -5.89325562280E-01 -6.90869792421E-01 -7.79552848255E-01 -8.51852553894E-01 -9.04499855910E-01 -9.34839462529E-01 -9.41289137394E-01 -9.23890855526E-01 -8.84924842333E-01 -8.29520267774E-01 -7.66136757890E-01 -7.06698108108E-01 -6.66018809952E-01 -6.59953330376E-01 -7.01394415780E-01 -7.92750240839E-01 -9.13354042949E-01 -9.94835592123E-01 -9.21990938670E-01 -7.80759823002E-01 -6.47299314418E-01 -5.20644903760E-01 -4.04256898031E-01 -3.00684018609E-01 -2.12009206811E-01 -1.39530393606E-01 -8.37314990168E-02 -4.40452702251E-02 -1.89068697098E-02 -5.64504750857E-03 -7.47310786422E-04 -5.01256542900E-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 9.68872554988E+00 2 2 -9.13785913319E+00 2 3 -4.50809063345E+00 3 3 -2.89926705883E+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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