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 -4.04049883700 5D 5 2 8.50 0.00000000000 1.65000000000 -0.61469194200 6S 6 0 0.00 0.00000000000 2.55000000000 -0.62649988700 6P 6 1 0.00 0.00000000000 1.62000000000 -0.24236437800 0 Version Number Ir Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 15.00000000000 Z valence -180.68343340000 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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1.86992158265E-02 1.96158030662E-02 2.05757961576E-02 2.15811182351E-02 2.26337659626E-02 2.37358113116E-02 2.48894029296E-02 2.60967683075E-02 2.73602144561E-02 2.86821301282E-02 3.00649861995E-02 3.15113373340E-02 3.30238225274E-02 3.46051657829E-02 3.62581765984E-02 3.79857498894E-02 3.97908661309E-02 4.16765903274E-02 4.36460715383E-02 4.57025412222E-02 4.78493114520E-02 5.00897726258E-02 5.24273903423E-02 5.48657019085E-02 5.74083119530E-02 6.00588874498E-02 6.28211514731E-02 6.56988768815E-02 6.86958778157E-02 7.18160013978E-02 7.50631169699E-02 7.84411053440E-02 8.19538455511E-02 8.56052008718E-02 8.93990029122E-02 9.33390342730E-02 9.74290088292E-02 1.01672551093E-01 1.06073172170E-01 1.10634244960E-01 1.15358975882E-01 1.20250374545E-01 1.25311221604E-01 1.30544032149E-01 1.35951018467E-01 1.41534047546E-01 1.47294598099E-01 1.53233711355E-01 1.59351941893E-01 1.65649302122E-01 1.72125205779E-01 1.78778406051E-01 1.85606931900E-01 1.92608019732E-01 1.99778042375E-01 2.07112434591E-01 2.14605615338E-01 2.22250907808E-01 2.30040455619E-01 2.37965138369E-01 2.46014483684E-01 2.54176579925E-01 2.62437985822E-01 2.70783643407E-01 2.79196788504E-01 2.87658866960E-01 2.96149450581E-01 3.04646161472E-01 3.13124599033E-01 3.21558278566E-01 3.29918577089E-01 3.38174693446E-01 3.46293622693E-01 3.54240147215E-01 3.61976851266E-01 3.69464155289E-01 3.76660382920E-01 3.83521854247E-01 3.90003020268E-01 3.96056631888E-01 4.01633959319E-01 4.06685056267E-01 4.11159082610E-01 4.15004685069E-01 4.18170444169E-01 4.20605390286E-01 4.22259596692E-01 4.23084851607E-01 4.23035413503E-01 4.22068856806E-01 4.20147003318E-01 4.17236950265E-01 4.13312183202E-01 4.08353784370E-01 4.02351718515E-01 3.95306201936E-01 3.87229131398E-01 3.78145570595E-01 3.68095263003E-01 3.57134157284E-01 3.45335907161E-01 3.32793313714E-01 3.19619663044E-01 3.05949908946E-01 2.91941639406E-01 2.77775755471E-01 2.63656786861E-01 2.49812750477E-01 2.36494459022E-01 2.23974168528E-01 2.12543452811E-01 2.02510184122E-01 1.94194497477E-01 1.87923615533E-01 1.84025419179E-01 1.82820658214E-01 1.84613719577E-01 1.89681900494E-01 1.98263172810E-01 2.10542492281E-01 2.26636766688E-01 2.46578706244E-01 2.70299884512E-01 2.97613486560E-01 3.28197384925E-01 3.61578379168E-01 3.97118652588E-01 4.34005746216E-01 4.71247602734E-01 5.07674505722E-01 5.41949988204E-01 5.72593017083E-01 5.98013914521E-01 6.16566537808E-01 6.26619139501E-01 6.26645989928E-01 6.15341210539E-01 5.91755186748E-01 5.55452338184E-01 5.06686735668E-01 4.46588954602E-01 3.77353500631E-01 3.02410997609E-01 2.26563072623E-01 1.56050504114E-01 9.85170199692E-02 6.28226207348E-02 5.86525029733E-02 9.58622528074E-02 1.83499707418E-01 3.28452956426E-01 5.33698714106E-01 7.96175154992E-01 1.10439167791E+00 1.43603461178E+00 1.75605974800E+00 2.01611867686E+00 2.15669938202E+00 2.11414884428E+00 1.83586785577E+00 1.30876559061E+00 6.06788016424E-01 -1.80577889345E-02 -1.27935511454E-01 1.34584943982E-02 1.47760418458E-01 2.84741228048E-01 4.18150348490E-01 5.42945852128E-01 6.54045263225E-01 7.46312500561E-01 8.15155921765E-01 8.56418529658E-01 8.67145146917E-01 8.45547658084E-01 7.91886201056E-01 7.08440031078E-01 6.00349010171E-01 4.75348392649E-01 3.44175427806E-01 2.19484824446E-01 1.14954952503E-01 4.21516402581E-02 6.58261409556E-03 6.27008012762E-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 3.86287873341E+00 1 2 -1.67889033978E+00 2 2 2.02523679058E+00 3 3 5.98954832158E+00 3 4 -1.15149921592E+01 3 5 2.27027141049E+00 4 4 1.82292540113E+01 4 5 -2.82046092615E+00 5 5 -4.00064697335E-01 6 6 5.66413890313E+00 6 7 -2.64740865827E+00 7 7 1.04626862645E+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)) -3.48599802129E-01 Q_int 0.00000000000E+00 1.22300459694E-13 4.97458070603E-13 1.13822338663E-12 2.05784939248E-12 3.27010971422E-12 4.78931746696E-12 6.63034476157E-12 8.80864289302E-12 1.13402632340E-11 1.42418788577E-11 1.75308069154E-11 2.12250317942E-11 2.53432290822E-11 2.99047903683E-11 3.49298489060E-11 4.04393061707E-11 4.64548593400E-11 5.29990297312E-11 6.00951922258E-11 6.77676057177E-11 7.60414446179E-11 8.49428314536E-11 9.44988705984E-11 1.04737683173E-10 1.15688443153E-10 1.27381414737E-10 1.39847990997E-10 1.53120733875E-10 1.67233415569E-10 1.82221061337E-10 1.98119993798E-10 2.14967878753E-10 2.32803772596E-10 2.51668171367E-10 2.71603061489E-10 2.92651972266E-10 3.14860030196E-10 3.38274015149E-10 3.62942418489E-10 3.88915503207E-10 4.16245366115E-10 4.44986002193E-10 4.75193371154E-10 5.06925466299E-10 5.40242385743E-10 5.75206406100E-10 6.11882058699E-10 6.50336208424E-10 6.90638135272E-10 7.32859618708E-10 7.77075024930E-10 8.23361397129E-10 8.71798548855E-10 9.22469160588E-10 9.75458879631E-10 1.03085642343E-09 1.08875368646E-09 1.14924585074E-09 1.21243150019E-09 1.27841273889E-09 1.34729531338E-09 1.41918873921E-09 1.49420643175E-09 1.57246584156E-09 1.65408859438E-09 1.73920063589E-09 1.82793238146E-09 1.92041887101E-09 2.01679992924E-09 2.11722033124E-09 2.22182997386E-09 2.33078405291E-09 2.44424324645E-09 2.56237390434E-09 2.68534824423E-09 2.81334455438E-09 2.94654740329E-09 3.08514785658E-09 3.22934370124E-09 3.37933967761E-09 3.53534771920E-09 3.69758720083E-09 3.86628519513E-09 4.04167673789E-09 4.22400510244E-09 4.41352208344E-09 4.61048829030E-09 4.81517345071E-09 5.02785672447E-09 5.24882702806E-09 5.47838337028E-09 5.71683519941E-09 5.96450276213E-09 6.22171747475E-09 6.48882230710E-09 6.76617217954E-09 7.05413437343E-09 7.35308895575E-09 7.66342921806E-09 7.98556213056E-09 8.31990881151E-09 8.66690501278E-09 9.02700162189E-09 9.40066518115E-09 9.78837842459E-09 1.01906408331E-08 1.06079692085E-08 1.10408982672E-08 1.14899812543E-08 1.19557905781E-08 1.24389184668E-08 1.29399776471E-08 1.34596020463E-08 1.39984475184E-08 1.45571925939E-08 1.51365392568E-08 1.57372137469E-08 1.63599673893E-08 1.70055774533E-08 1.76748480391E-08 1.83686109961E-08 1.90877268709E-08 1.98330858894E-08 2.06056089705E-08 2.14062487758E-08 2.22359907940E-08 2.30958544627E-08 2.39868943285E-08 2.49102012458E-08 2.58669036177E-08 2.68581686777E-08 2.78852038159E-08 2.89492579503E-08 3.00516229440E-08 3.11936350718E-08 3.23766765354E-08 3.36021770311E-08 3.48716153705E-08 3.61865211560E-08 3.75484765139E-08 3.89591178858E-08 4.04201378814E-08 4.19332871939E-08 4.35003765810E-08 4.51232789128E-08 4.68039312893E-08 4.85443372306E-08 5.03465689403E-08 5.22127696473E-08 5.41451560256E-08 5.61460206981E-08 5.82177348239E-08 6.03627507744E-08 6.25836049001E-08 6.48829203918E-08 6.72634102381E-08 6.97278802845E-08 7.22792323955E-08 7.49204677248E-08 7.76546900964E-08 8.04851095002E-08 8.34150457069E-08 8.64479320056E-08 8.95873190677E-08 9.28368789431E-08 9.62004091915E-08 9.96818371538E-08 1.03285224369E-07 1.07014771142E-07 1.10874821264E-07 1.14869866895E-07 1.19004553614E-07 1.23283685634E-07 1.27712231204E-07 1.32295328186E-07 1.37038289825E-07 1.41946610714E-07 1.47025972962E-07 1.52282252573E-07 1.57721526036E-07 1.63350077148E-07 1.69174404059E-07 1.75201226561E-07 1.81437493626E-07 1.87890391196E-07 1.94567350240E-07 2.01476055081E-07 2.08624452015E-07 2.16020758207E-07 2.23673470907E-07 2.31591376961E-07 2.39783562659E-07 2.48259423913E-07 2.57028676772E-07 2.66101368310E-07 2.75487887867E-07 2.85198978683E-07 2.95245749922E-07 3.05639689106E-07 3.16392674967E-07 3.27516990741E-07 3.39025337909E-07 3.50930850404E-07 3.63247109303E-07 3.75988158018E-07 3.89168517994E-07 4.02803204953E-07 4.16907745678E-07 4.31498195373E-07 4.46591155608E-07 4.62203792877E-07 4.78353857778E-07 4.95059704855E-07 5.12340313105E-07 5.30215307179E-07 5.48704979312E-07 5.67830311987E-07 5.87613001374E-07 6.08075481559E-07 6.29240949603E-07 6.51133391439E-07 6.73777608662E-07 6.97199246215E-07 7.21424821021E-07 7.46481751586E-07 7.72398388600E-07 7.99204046588E-07 8.26929036622E-07 8.55604700148E-07 8.85263443963E-07 9.15938776373E-07 9.47665344582E-07 9.80478973345E-07 1.01441670494E-06 1.04951684047E-06 1.08581898262E-06 1.12336407981E-06 1.16219447183E-06 1.20235393715E-06 1.24388774163E-06 1.28684268910E-06 1.33126717345E-06 1.37721123267E-06 1.42472660460E-06 1.47386678459E-06 1.52468708520E-06 1.57724469777E-06 1.63159875625E-06 1.68781040306E-06 1.74594285726E-06 1.80606148499E-06 1.86823387232E-06 1.93252990058E-06 1.99902182421E-06 2.06778435128E-06 2.13889472674E-06 2.21243281845E-06 2.28848120619E-06 2.36712527366E-06 2.44845330356E-06 2.53255657599E-06 2.61952947006E-06 2.70946956907E-06 2.80247776917E-06 2.89865839173E-06 2.99811929956E-06 3.10097201696E-06 3.20733185400E-06 3.31731803485E-06 3.43105383060E-06 3.54866669648E-06 3.67028841378E-06 3.79605523659E-06 3.92610804348E-06 4.06059249436E-06 4.19965919261E-06 4.34346385277E-06 4.49216747384E-06 4.64593651854E-06 4.80494309857E-06 4.96936516618E-06 5.13938671226E-06 5.31519797108E-06 5.49699563205E-06 5.68498305861E-06 5.87937051453E-06 6.08037539792E-06 6.28822248313E-06 6.50314417088E-06 6.72538074688E-06 6.95518064916E-06 7.19280074451E-06 7.43850661427E-06 7.69257284985E-06 7.95528335815E-06 8.22693167748E-06 8.50782130408E-06 8.79826602976E-06 9.09859029094E-06 9.40912952958E-06 9.73023056627E-06 1.00622519860E-05 1.04055645371E-05 1.07605515435E-05 1.11276093309E-05 1.15071476680E-05 1.18995902218E-05 1.23053750289E-05 1.27249549827E-05 1.31587983370E-05 1.36073892265E-05 1.40712282054E-05 1.45508328039E-05 1.50467381036E-05 1.55594973323E-05 1.60896824794E-05 1.66378849316E-05 1.72047161304E-05 1.77908082518E-05 1.83968149092E-05 1.90234118800E-05 1.96712978564E-05 2.03411952228E-05 2.10338508577E-05 2.17500369650E-05 2.24905519311E-05 2.32562212133E-05 2.40478982563E-05 2.48664654410E-05 2.57128350654E-05 2.65879503578E-05 2.74927865250E-05 2.84283518363E-05 2.93956887434E-05 3.03958750387E-05 3.14300250529E-05 3.24992908925E-05 3.36048637203E-05 3.47479750782E-05 3.59298982553E-05 3.71519497022E-05 3.84154904933E-05 3.97219278382E-05 4.10727166449E-05 4.24693611352E-05 4.39134165152E-05 4.54064907022E-05 4.69502461104E-05 4.85464014960E-05 5.01967338659E-05 5.19030804505E-05 5.36673407429E-05 5.54914786074E-05 5.73775244597E-05 5.93275775200E-05 6.13438081429E-05 6.34284602259E-05 6.55838536994E-05 6.78123871005E-05 7.01165402348E-05 7.24988769267E-05 7.49620478643E-05 7.75087935388E-05 8.01419472846E-05 8.28644384216E-05 8.56792955031E-05 8.85896496745E-05 9.15987381446E-05 9.47099077745E-05 9.79266187875E-05 1.01252448605E-04 1.04691095809E-04 1.08246384246E-04 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