Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.35417311679E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5P 5 1 6.00 0.00000000000 1.62000000000 -4.06135566600 5D 5 2 8.50 0.00000000000 1.65000000000 -0.63311973900 6S 6 0 0.00 0.00000000000 2.55000000000 -0.65036564400 6P 6 1 0.00 0.00000000000 1.62000000000 -0.25960200800 0 Version Number Ir Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 15.00000000000 Z valence -180.85141475600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 983 Number of points in mesh 4 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5P 1 6.00 5D 2 8.50 6S 0 0.00 6P 1 0.00 0.00000000000E+00 1.99031033589E-07 4.01407048486E-07 6.07184261552E-07 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2.08272546769E-01 2.15823508314E-01 2.23529368848E-01 2.31382396566E-01 2.39373600256E-01 2.47492641068E-01 2.55727745538E-01 2.64065615072E-01 2.72491338748E-01 2.80988304090E-01 2.89538112619E-01 2.98120496510E-01 3.06713241546E-01 3.15292115528E-01 3.23830804948E-01 3.32300861594E-01 3.40671661835E-01 3.48910380556E-01 3.56981982275E-01 3.64849233601E-01 3.72472739018E-01 3.79811004890E-01 3.86820533335E-01 3.93455954589E-01 3.99670195814E-01 4.05414697731E-01 4.10639678571E-01 4.15294454524E-01 4.19327818368E-01 4.22688484174E-01 4.25325601886E-01 4.27189346592E-01 4.28231588334E-01 4.28406644675E-01 4.27672121674E-01 4.25989843768E-01 4.23326874795E-01 4.19656629914E-01 4.14960076237E-01 4.09227015825E-01 4.02457447874E-01 3.94662993278E-01 3.85868373180E-01 3.76112917607E-01 3.65452082727E-01 3.53958944288E-01 3.41725632491E-01 3.28864663565E-01 3.15510113039E-01 3.01818577326E-01 2.87969843167E-01 2.74167198343E-01 2.60637282230E-01 2.47629390033E-01 2.35414113766E-01 2.24281214947E-01 2.14536601291E-01 2.06498291235E-01 2.00491240495E-01 1.96840916569E-01 1.95865516360E-01 1.97866745727E-01 2.03119105941E-01 2.11857678238E-01 2.24264455723E-01 2.40453341577E-01 2.60454033877E-01 2.84195127182E-01 3.11486909231E-01 3.42004488303E-01 3.75272094408E-01 4.10649599303E-01 4.47322561632E-01 4.84297342046E-01 5.20403118712E-01 5.54302868475E-01 5.84515620289E-01 6.09452439388E-01 6.27468655748E-01 6.36934756250E-01 6.36328016727E-01 6.24346313721E-01 6.00044481626E-01 5.62991987565E-01 5.13448402596E-01 4.52550066937E-01 3.82497273866E-01 3.06726178880E-01 2.30043368153E-01 1.58693685168E-01 1.00323721294E-01 6.37948937633E-02 5.87922430908E-02 9.51696918160E-02 1.81972244049E-01 3.26084701457E-01 5.30481225522E-01 7.92099911153E-01 1.09945490752E+00 1.43024502310E+00 1.74944954312E+00 2.00875777246E+00 2.14871187764E+00 2.10572939567E+00 1.82729267172E+00 1.30039274514E+00 5.98999912484E-01 -2.46809208336E-02 -1.34047862333E-01 9.47524066544E-03 1.44018901918E-01 2.82085407791E-01 4.16191376734E-01 5.41585607408E-01 6.53148227190E-01 7.45747721724E-01 8.14800844025E-01 8.56166149313E-01 8.66908832521E-01 8.45267394056E-01 7.91530546094E-01 7.08008292714E-01 5.99866962305E-01 4.74862939724E-01 3.43741599111E-01 2.19152315043E-01 1.14749801728E-01 4.20646783766E-02 6.56693622020E-03 6.23450147687E-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 12 Number of nonzero Dij 1 1 3.86583183188E+00 1 2 -1.69161394317E+00 2 2 2.03299686718E+00 3 3 6.09240692718E+00 3 4 -1.15029188883E+01 3 5 2.39849037118E+00 4 4 1.78553117298E+01 4 5 -2.97137263416E+00 5 5 -3.00147662062E-01 6 6 5.62762755415E+00 6 7 -2.59363135867E+00 7 7 1.00459595853E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -3.47081230472E-01 Q_int 0.00000000000E+00 1.22609099870E-13 4.98713466921E-13 1.14109583264E-12 2.06304262726E-12 3.27836223627E-12 4.80140389569E-12 6.64707724797E-12 8.83087258132E-12 1.13688817760E-11 1.42778199818E-11 1.75750480520E-11 2.12785957594E-11 2.54071858222E-11 2.99802587664E-11 3.50179986543E-11 4.05413597086E-11 4.65720938625E-11 5.31327792685E-11 6.02468497976E-11 6.79386255639E-11 7.62333445091E-11 8.51571950837E-11 9.47373500627E-11 1.05002001533E-10 1.15980397097E-10 1.27702877326E-10 1.40200914516E-10 1.53507152786E-10 1.67655449559E-10 1.82680918485E-10 1.98619973847E-10 2.15510376502E-10 2.33391281406E-10 2.52303286796E-10 2.72288485052E-10 2.93390515332E-10 3.15654618014E-10 3.39127691022E-10 3.63858348098E-10 3.89896979074E-10 4.17295812235E-10 4.46108978825E-10 4.76392579778E-10 5.08204754748E-10 5.41605753516E-10 5.76658009857E-10 6.13426217954E-10 6.51977411432E-10 6.92381045124E-10 7.34709079640E-10 7.79036068850E-10 8.25439250374E-10 8.73998639180E-10 9.24797124402E-10 9.77920569486E-10 1.03345791577E-09 1.09150128963E-09 1.15214611329E-09 1.21549121945E-09 1.28163896988E-09 1.35069537798E-09 1.42277023567E-09 1.49797724453E-09 1.57643415154E-09 1.65826288937E-09 1.74358972153E-09 1.83254539251E-09 1.92526528304E-09 2.02188957067E-09 2.12256339584E-09 2.22743703369E-09 2.33666607170E-09 2.45041159340E-09 2.56884036845E-09 2.69212504914E-09 2.82044437365E-09 2.95398337625E-09 3.09293360474E-09 3.23749334526E-09 3.38786785483E-09 3.54426960181E-09 3.70691851462E-09 3.87604223896E-09 4.05187640373E-09 4.23466489623E-09 4.42466014652E-09 4.62212342171E-09 4.82732513017E-09 5.04054513620E-09 5.26207308538E-09 5.49220874113E-09 5.73126233263E-09 5.97955491475E-09 6.23741874017E-09 6.50519764426E-09 6.78324744304E-09 7.07193634476E-09 7.37164537555E-09 7.68276881950E-09 8.00571467382E-09 8.34090511953E-09 8.68877700818E-09 9.04978236515E-09 9.42438891013E-09 9.81308059538E-09 1.02163581623E-08 1.06347397169E-08 1.10687613251E-08 1.15189776280E-08 1.19859624787E-08 1.24703095997E-08 1.29726332642E-08 1.34935689992E-08 1.40337743137E-08 1.45939294508E-08 1.51747381659E-08 1.57769285315E-08 1.64012537690E-08 1.70484931090E-08 1.77194526810E-08 1.84149664337E-08 1.91358970855E-08 1.98831371086E-08 2.06576097463E-08 2.14602700641E-08 2.22921060378E-08 2.31541396777E-08 2.40474281915E-08 2.49730651869E-08 2.59321819143E-08 2.69259485529E-08 2.79555755400E-08 2.90223149452E-08 3.01274618918E-08 3.12723560270E-08 3.24583830404E-08 3.36869762366E-08 3.49596181590E-08 3.62778422702E-08 3.76432346890E-08 3.90574359870E-08 4.05221430453E-08 4.20391109752E-08 4.36101551042E-08 4.52371530285E-08 4.69220467370E-08 4.86668448056E-08 5.04736246676E-08 5.23445349603E-08 5.42817979521E-08 5.62877120514E-08 5.83646544012E-08 6.05150835619E-08 6.27415422847E-08 6.50466603803E-08 6.74331576840E-08 6.99038471220E-08 7.24616378822E-08 7.51095386920E-08 7.78506612082E-08 8.06882235216E-08 8.36255537808E-08 8.66660939390E-08 8.98134036284E-08 9.30711641657E-08 9.64431826941E-08 9.99333964657E-08 1.03545877270E-07 1.07284836010E-07 1.11154627441E-07 1.15159755058E-07 1.19304876164E-07 1.23594807097E-07 1.28034528644E-07 1.32629191632E-07 1.37384122714E-07 1.42304830351E-07 1.47397010991E-07 1.52666555466E-07 1.58119555601E-07 1.63762311050E-07 1.69601336362E-07 1.75643368288E-07 1.81895373336E-07 1.88364555582E-07 1.95058364748E-07 2.01984504551E-07 2.09150941338E-07 2.16565913013E-07 2.24237938269E-07 2.32175826126E-07 2.40388685807E-07 2.48885936933E-07 2.57677320074E-07 2.66772907658E-07 2.76183115244E-07 2.85918713184E-07 2.95990838678E-07 3.06411008238E-07 3.17191130573E-07 3.28343519917E-07 3.39880909805E-07 3.51816467316E-07 3.64163807799E-07 3.76937010107E-07 3.90150632331E-07 4.03819728088E-07 4.17959863345E-07 4.32587133822E-07 4.47718182986E-07 4.63370220651E-07 4.79561042213E-07 4.96309048535E-07 5.13633266509E-07 5.31553370313E-07 5.50089703391E-07 5.69263301178E-07 5.89095914596E-07 6.09610034347E-07 6.30828916032E-07 6.52776606116E-07 6.75477968784E-07 6.98958713697E-07 7.23245424696E-07 7.48365589481E-07 7.74347630289E-07 8.01220935624E-07 8.29015893050E-07 8.57763923109E-07 8.87497514378E-07 9.18250259728E-07 9.50056893798E-07 9.82953331752E-07 1.01697670934E-06 1.05216542434E-06 1.08855917937E-06 1.12619902618E-06 1.16512741143E-06 1.20538822404E-06 1.24702684414E-06 1.29009019364E-06 1.33462678858E-06 1.38068679322E-06 1.42832207597E-06 1.47758626718E-06 1.52853481899E-06 1.58122506709E-06 1.63571629464E-06 1.69206979836E-06 1.75034895687E-06 1.81061930125E-06 1.87294858814E-06 1.93740687523E-06 2.00406659929E-06 2.07300265694E-06 2.14429248805E-06 2.21801616204E-06 2.29425646710E-06 2.37309900239E-06 2.45463227342E-06 2.53894779063E-06 2.62614017132E-06 2.71630724504E-06 2.80955016257E-06 2.90597350855E-06 3.00568541798E-06 3.10879769663E-06 3.21542594554E-06 3.32568968978E-06 3.43971251152E-06 3.55762218762E-06 3.67955083197E-06 3.80563504248E-06 3.93601605327E-06 4.07083989181E-06 4.21025754157E-06 4.35442511004E-06 4.50350400253E-06 4.65766110184E-06 4.81706895401E-06 4.98190596038E-06 5.15235657615E-06 5.32861151568E-06 5.51086796475E-06 5.69932980000E-06 5.89420781582E-06 6.09571995895E-06 6.30409157099E-06 6.51955563916E-06 6.74235305553E-06 6.97273288510E-06 7.21095264289E-06 7.45727858048E-06 7.71198598222E-06 7.97535947148E-06 8.24769332736E-06 8.52929181198E-06 8.82046950906E-06 9.12155167376E-06 9.43287459455E-06 9.75478596728E-06 1.00876452819E-05 1.04318242223E-05 1.07877070796E-05 1.11556911800E-05 1.15361873262E-05 1.19296202542E-05 1.23364291062E-05 1.27570679184E-05 1.31920061263E-05 1.36417290865E-05 1.41067386162E-05 1.45875535518E-05 1.50847103250E-05 1.55987635600E-05 1.61302866895E-05 1.66798725927E-05 1.72481342539E-05 1.78357054448E-05 1.84432414280E-05 1.90714196863E-05 1.97209406753E-05 2.03925286021E-05 2.10869322303E-05 2.18049257122E-05 2.25473094493E-05 2.33149109818E-05 2.41085859081E-05 2.49292188361E-05 2.57777243658E-05 2.66550481058E-05 2.75621677241E-05 2.85000940343E-05 2.94698721188E-05 3.04725824899E-05 3.15093422902E-05 3.25813065338E-05 3.36896693894E-05 3.48356655068E-05 3.60205713882E-05 3.72457068065E-05 3.85124362706E-05 3.98221705414E-05 4.11763681983E-05 4.25765372591E-05 4.40242368546E-05 4.55210789597E-05 4.70687301835E-05 4.86689136198E-05 5.03234107597E-05 5.20340634698E-05 5.38027760366E-05 5.56315172804E-05 5.75223227405E-05 5.94772969345E-05 6.14986156939E-05 6.35885285785E-05 6.57493613732E-05 6.79835186676E-05 7.02934865251E-05 7.26818352399E-05 7.51512221888E-05 7.77043947787E-05 8.03441934938E-05 8.30735550458E-05 8.58955156305E-05 8.88132142945E-05 9.18298964155E-05 9.49489173000E-05 9.81737459030E-05 1.01507968673E-04 1.04955293526E-04 1.08519553955E-04 1.12204713279E-04 1.16014869031E-04 1.19954257499E-04 1.24027258418E-04 1.28238399820E-04 1.32592363050E-04 1.37093987944E-04 1.41748278193E-04 1.46560406879E-04 1.51535722198E-04 1.56679753380E-04 1.61998216808E-04 1.67497022336E-04 1.73182279830E-04 1.79060305923E-04 1.85137630997E-04 1.91421006402E-04 1.97917411921E-04 2.04634063476E-04 2.11578421103E-04 2.18758197192E-04 2.26181365002E-04 2.33856167462E-04 2.41791126271E-04 2.49995051303E-04 2.58477050318E-04 2.67246539017E-04 2.76313251416E-04 2.85687250577E-04 2.95378939701E-04 3.05399073583E-04 3.15758770460E-04 3.26469524250E-04 3.37543217201E-04 3.48992132966E-04 3.60828970113E-04 3.73066856081E-04 3.85719361615E-04 3.98800515669E-04 4.12324820810E-04 4.26307269146E-04 4.40763358765E-04 4.55709110740E-04 4.71161086687E-04 4.87136406912E-04 5.03652769164E-04 5.20728468004E-04 5.38382414819E-04 5.56634158503E-04 5.75503906818E-04 5.95012548468E-04 6.15181675894E-04 6.36033608836E-04 6.57591418656E-04 6.79878953479E-04 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