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 -4.03918053000 5D 5 2 8.50 0.00000000000 1.65000000000 -0.61284397200 6S 6 0 0.00 0.00000000000 2.55000000000 -0.62504780100 6P 6 1 0.00 0.00000000000 1.62000000000 -0.24819118800 0 Version Number Ir Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 15.00000000000 Z valence -180.87378719900 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 8.16419834446E-07 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2.06015235187E-02 2.16080438241E-02 2.26619409771E-02 2.37652886888E-02 2.49202374776E-02 2.61290164949E-02 2.73939347455E-02 2.87173826108E-02 3.01018329633E-02 3.15498421154E-02 3.30640509786E-02 3.46471851925E-02 3.63020561083E-02 3.80315601792E-02 3.98386795788E-02 4.17264807426E-02 4.36981142799E-02 4.57568128125E-02 4.79058897534E-02 5.01487363897E-02 5.24888191922E-02 5.49296761451E-02 5.74749122770E-02 6.01281945544E-02 6.28932461009E-02 6.57738390397E-02 6.87737867979E-02 7.18969349997E-02 7.51471513417E-02 7.85283142100E-02 8.20442997173E-02 8.56989676600E-02 8.94961452964E-02 9.34396101997E-02 9.75330702710E-02 1.01780143260E-01 1.06184332175E-01 1.10749001138E-01 1.15477346004E-01 1.20372365067E-01 1.25436825583E-01 1.30673228306E-01 1.36083768848E-01 1.41670296224E-01 1.47434268718E-01 1.53376705229E-01 1.59498135613E-01 1.65798545015E-01 1.72277317262E-01 1.78933172674E-01 1.85764104532E-01 1.92767309829E-01 1.99939118867E-01 2.07274920010E-01 2.14769081797E-01 2.22414872983E-01 2.30204378130E-01 2.38128413245E-01 2.46176437403E-01 2.54336465213E-01 2.62594976483E-01 2.70936828175E-01 2.79345165850E-01 2.87801338539E-01 2.96284815250E-01 3.04773108528E-01 3.13241702030E-01 3.21663988283E-01 3.30011214932E-01 3.38252444651E-01 3.46354529115E-01 3.54282101493E-01 3.61997589207E-01 3.69461250489E-01 3.76631240021E-01 3.83463704069E-01 3.89912914296E-01 3.95931438398E-01 4.01470359664E-01 4.06479542446E-01 4.10907956432E-01 4.14704057781E-01 4.17816238550E-01 4.20193344282E-01 4.21785268851E-01 4.22543629373E-01 4.22422523819E-01 4.21379379539E-01 4.19375888743E-01 4.16379038073E-01 4.12362228826E-01 4.07306485123E-01 4.01201748372E-01 3.94048247841E-01 3.85857936995E-01 3.76655983289E-01 3.66482288048E-01 3.55393016408E-01 3.43462103349E-01 3.30782700779E-01 3.17468522038E-01 3.03655027726E-01 2.89500398183E-01 2.75186215693E-01 2.60917782613E-01 2.46923982750E-01 2.33456589142E-01 2.20788910328E-01 2.09213662492E-01 1.99039941473E-01 1.90589181315E-01 1.84189963985E-01 1.80171576072E-01 1.78856198886E-01 1.80549652208E-01 1.85530638869E-01 1.94038475498E-01 2.06259363045E-01 2.22311311654E-01 2.42227944237E-01 2.65941505167E-01 2.93265556779E-01 3.23877998128E-01 3.57305253655E-01 3.92908677559E-01 4.29874486240E-01 4.67208769287E-01 5.03739411973E-01 5.38127008749E-01 5.68887079487E-01 5.94426056710E-01 6.13093572733E-01 6.23253474841E-01 6.23375658265E-01 6.12150166533E-01 5.88623935556E-01 5.52358953898E-01 5.03608320198E-01 4.43503577457E-01 3.74242627209E-01 2.99262386459E-01 2.23374050204E-01 1.52831475728E-01 9.52949612782E-02 5.96441901921E-02 5.55862806914E-02 9.29994592823E-02 1.80952607682E-01 3.26350030817E-01 5.32175607748E-01 7.95360467655E-01 1.10438694495E+00 1.43688840091E+00 1.75773701517E+00 2.01846849243E+00 2.15942737423E+00 2.11680580933E+00 1.83787348381E+00 1.30949806878E+00 6.05782981985E-01 -2.06971412219E-02 -1.31109171325E-01 1.04206620460E-02 1.44985716294E-01 2.82369862423E-01 4.16296940796E-01 5.41696226388E-01 6.53453995321E-01 7.46396859523E-01 8.15895787484E-01 8.57752640237E-01 8.68975024006E-01 8.47738608112E-01 7.94277731154E-01 7.10854105476E-01 6.02608834512E-01 4.77294622449E-01 3.45691612484E-01 2.20515945563E-01 1.15527559803E-01 4.23730780200E-02 6.61963792728E-03 6.36581479020E-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 3.86898967752E+00 1 2 -1.67781484893E+00 2 2 2.02417597842E+00 3 3 5.89299788894E+00 3 4 -1.14935660355E+01 3 5 2.17686667412E+00 4 4 1.84508803193E+01 4 5 -2.70545003989E+00 5 5 -4.68087751539E-01 6 6 5.71749455952E+00 6 7 -2.66526104617E+00 7 7 1.05110232275E+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)) -3.48752290077E-01 Q_int 0.00000000000E+00 1.22533451452E-13 4.98405766392E-13 1.14039178951E-12 2.06176975345E-12 3.27633952411E-12 4.79844148418E-12 6.64297607702E-12 8.82542403353E-12 1.13618673055E-11 1.42690107295E-11 1.75642044475E-11 2.12654671082E-11 2.53915098779E-11 2.99617612882E-11 3.49963929480E-11 4.05163461515E-11 4.65433594111E-11 5.30999969490E-11 6.02096781776E-11 6.78967082058E-11 7.61863094039E-11 8.51046540644E-11 9.46788981969E-11 1.04937216494E-10 1.15908838513E-10 1.27624086105E-10 1.40114412149E-10 1.53412440621E-10 1.67552008056E-10 1.82568206439E-10 1.98497427586E-10 2.15377409054E-10 2.33247281644E-10 2.52147618542E-10 2.72120486158E-10 2.93209496726E-10 3.15459862710E-10 3.38918453100E-10 3.63633851642E-10 3.89656417079E-10 4.17038345472E-10 4.45833734667E-10 4.76098650983E-10 5.07891198204E-10 5.41271588935E-10 5.76302218434E-10 6.13047740965E-10 6.51575148795E-10 6.91953853906E-10 7.34255772507E-10 7.78555412470E-10 8.24929963759E-10 8.73459391975E-10 9.24226535111E-10 9.77317203634E-10 1.03282028401E-09 1.09082784576E-09 1.15143525226E-09 1.21474127522E-09 1.28084821324E-09 1.34986201432E-09 1.42189240264E-09 1.49705300963E-09 1.57546150963E-09 1.65723976006E-09 1.74251394653E-09 1.83141473288E-09 1.92407741630E-09 2.02064208784E-09 2.12125379840E-09 2.22606273042E-09 2.33522437535E-09 2.44889971736E-09 2.56725542321E-09 2.69046403865E-09 2.81870419159E-09 2.95216080215E-09 3.09102529994E-09 3.23549584875E-09 3.38577757896E-09 3.54208282784E-09 3.70463138813E-09 3.87365076505E-09 4.04937644215E-09 4.23205215623E-09 4.42193018161E-09 4.61927162421E-09 4.82434672556E-09 5.03743517727E-09 5.25882644623E-09 5.48882011090E-09 5.72772620906E-09 5.97586559748E-09 6.23357032386E-09 6.50118401142E-09 6.77906225664E-09 7.06757304060E-09 7.36709715433E-09 7.67802863866E-09 8.00077523906E-09 8.33575887609E-09 8.68341613175E-09 9.04419875252E-09 9.41857416953E-09 9.80702603644E-09 1.02100547857E-08 1.06281782036E-08 1.10619320254E-08 1.15118705501E-08 1.19785672764E-08 1.24626155607E-08 1.29646292972E-08 1.34852436208E-08 1.40251156348E-08 1.45849251626E-08 1.51653755253E-08 1.57671943464E-08 1.63911343823E-08 1.70379743829E-08 1.77085199806E-08 1.84036046092E-08 1.91240904550E-08 1.98708694396E-08 2.06448642364E-08 2.14470293220E-08 2.22783520623E-08 2.31398538373E-08 2.40325912023E-08 2.49576570902E-08 2.59161820535E-08 2.69093355494E-08 2.79383272684E-08 2.90044085075E-08 3.01088735911E-08 3.12530613396E-08 3.24383565879E-08 3.36661917561E-08 3.49380484729E-08 3.62554592548E-08 3.76200092422E-08 3.90333379941E-08 4.04971413448E-08 4.20131733228E-08 4.35832481354E-08 4.52092422206E-08 4.68930963689E-08 4.86368179169E-08 5.04424830163E-08 5.23122389788E-08 5.42483067014E-08 5.62529831746E-08 5.83286440746E-08 6.04777464450E-08 6.27028314682E-08 6.50065273323E-08 6.73915521943E-08 6.98607172451E-08 7.24169298776E-08 7.50631969628E-08 7.78026282377E-08 8.06384398075E-08 8.35739577674E-08 8.66126219470E-08 8.97579897822E-08 9.30137403185E-08 9.63836783499E-08 9.98717386994E-08 1.03481990644E-07 1.07218642490E-07 1.11086046303E-07 1.15088702802E-07 1.19231266416E-07 1.23518550511E-07 1.27955532800E-07 1.32547360933E-07 1.37299358278E-07 1.42217029894E-07 1.47306068717E-07 1.52572361943E-07 1.58021997639E-07 1.63661271573E-07 1.69496694273E-07 1.75534998334E-07 1.81783145966E-07 1.88248336800E-07 1.94938015962E-07 2.01859882416E-07 2.09021897594E-07 2.16432294317E-07 2.24099586020E-07 2.32032576292E-07 2.40240368732E-07 2.48732377151E-07 2.57518336109E-07 2.66608311819E-07 2.76012713415E-07 2.85742304603E-07 2.95808215711E-07 3.06221956145E-07 3.16995427268E-07 3.28140935716E-07 3.39671207167E-07 3.51599400575E-07 3.63939122892E-07 3.76704444279E-07 3.89909913851E-07 4.03570575932E-07 4.17701986888E-07 4.32320232507E-07 4.47441945987E-07 4.63084326524E-07 4.79265158536E-07 4.96002831530E-07 5.13316360661E-07 5.31225407967E-07 5.49750304341E-07 5.68912072238E-07 5.88732449162E-07 6.09233911937E-07 6.30439701816E-07 6.52373850429E-07 6.75061206618E-07 6.98527464181E-07 7.22799190560E-07 7.47903856493E-07 7.73869866682E-07 8.00726591498E-07 8.28504399756E-07 8.57234692613E-07 8.86949938600E-07 9.17683709862E-07 9.49470719607E-07 9.82346860840E-07 1.01634924640E-06 1.05151625037E-06 1.08788755088E-06 1.12550417434E-06 1.16440854122E-06 1.20464451338E-06 1.24625744294E-06 1.28929422285E-06 1.33380333923E-06 1.37983492539E-06 1.42744081772E-06 1.47667461351E-06 1.52759173065E-06 1.58024946948E-06 1.63470707658E-06 1.69102581086E-06 1.74926901181E-06 1.80950217009E-06 1.87179300055E-06 1.93621151763E-06 2.00283011343E-06 2.07172363834E-06 2.14296948447E-06 2.21664767183E-06 2.29284093752E-06 2.37163482790E-06 2.45311779387E-06 2.53738128941E-06 2.62451987344E-06 2.71463131515E-06 2.80781670291E-06 2.90418055685E-06 3.00383094522E-06 3.10687960483E-06 3.21344206540E-06 3.32363777824E-06 3.43759024927E-06 3.55542717653E-06 3.67728059237E-06 3.80328701046E-06 3.93358757775E-06 4.06832823163E-06 4.20765986240E-06 4.35173848125E-06 4.50072539390E-06 4.65478738017E-06 4.81409687967E-06 4.97883218364E-06 5.14917763350E-06 5.32532382592E-06 5.50746782504E-06 5.69581338169E-06 5.89057116022E-06 6.09195897290E-06 6.30020202229E-06 6.51553315186E-06 6.73819310505E-06 6.96843079321E-06 7.20650357247E-06 7.45267753012E-06 7.70722778068E-06 7.97043877192E-06 8.24260460135E-06 8.52402934339E-06 8.81502738765E-06 9.11592378862E-06 9.42705462730E-06 9.74876738500E-06 1.00814213299E-05 1.04253879165E-05 1.07810511989E-05 1.11488082581E-05 1.15290696433E-05 1.19222598287E-05 1.23288176852E-05 1.27491969691E-05 1.31838668263E-05 1.36333123137E-05 1.40980349391E-05 1.45785532187E-05 1.50754032534E-05 1.55891393250E-05 1.61203345125E-05 1.66695813292E-05 1.72374923814E-05 1.78247010496E-05 1.84318621922E-05 1.90596528741E-05 1.97087731185E-05 2.03799466859E-05 2.10739218779E-05 2.17914723691E-05 2.25333980672E-05 2.33005260018E-05 2.40937112435E-05 2.49138378544E-05 2.57618198702E-05 2.66386023161E-05 2.75451622568E-05 2.84825098824E-05 2.94516896305E-05 3.04537813468E-05 3.14899014845E-05 3.25612043453E-05 3.36688833610E-05 3.48141724197E-05 3.59983472362E-05 3.72227267688E-05 3.84886746849E-05 3.97976008749E-05 4.11509630183E-05 4.25502682025E-05 4.39970745964E-05 4.54929931803E-05 4.70396895354E-05 4.86388856921E-05 5.02923620425E-05 5.20019593170E-05 5.37695806271E-05 5.55971935785E-05 5.74868324546E-05 5.94406004747E-05 6.14606721279E-05 6.35492955864E-05 6.57087951998E-05 6.79415740747E-05 7.02501167404E-05 7.26369919055E-05 7.51048553074E-05 7.76564526580E-05 8.02946226892E-05 8.30223003010E-05 8.58425198160E-05 8.87584183443E-05 9.17732392614E-05 9.48903358040E-05 9.81131747870E-05 1.01445340446E-04 1.04890538410E-04 1.08452599808E-04 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