Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -5.94928602800 4P 4 1 6.00 0.00000000000 1.60000000000 -3.88976927100 4D 4 2 5.00 0.00000000000 1.80000000000 -1.03604721300 5S 5 0 1.00 0.00000000000 1.50000000000 -0.83743395900 5P 5 1 0.00 0.00000000000 1.60000000000 -0.50475150900 0 Version Number Tc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 15.00000000000 Z valence -172.85286595500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 965 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 5.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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1.30017294092E-06 1.36714095090E-06 1.43755275360E-06 1.51158503618E-06 1.58942393655E-06 1.67126497343E-06 1.75731358873E-06 1.84778580457E-06 1.94290922538E-06 2.04292228334E-06 2.14807607656E-06 2.25863508824E-06 2.37487624845E-06 2.49709188394E-06 2.62558809385E-06 2.76068826932E-06 2.90273057973E-06 3.05207212998E-06 3.20908708991E-06 3.37417004144E-06 3.54773451722E-06 3.73021647412E-06 3.92207317420E-06 4.12378634948E-06 4.33586154220E-06 4.55883072859E-06 4.79325328483E-06 5.03971671112E-06 5.29883932663E-06 5.57127043919E-06 5.85769354014E-06 6.15882621819E-06 6.47542368853E-06 6.80827934439E-06 7.15822748239E-06 7.52614531257E-06 7.91295463257E-06 8.31962512460E-06 8.74717526159E-06 9.19667692508E-06 9.66925589763E-06 1.01660964758E-05 1.06884427168E-05 1.12376039440E-05 1.18149547934E-05 1.24219419632E-05 1.30600853396E-05 1.37309830804E-05 1.44363151986E-05 1.51778479355E-05 1.59574375969E-05 1.67770364621E-05 1.76386961854E-05 1.85445732970E-05 1.94969359810E-05 2.04981679487E-05 2.15507741610E-05 2.26573898403E-05 2.38207839684E-05 2.50438671117E-05 2.63297003161E-05 2.76814995254E-05 2.91026477207E-05 3.05966987464E-05 3.21673906092E-05 3.38186511839E-05 3.55546101030E-05 3.73796087126E-05 3.92982107090E-05 4.13152123424E-05 4.34356570483E-05 4.56648453319E-05 4.80083490571E-05 5.04720265361E-05 5.30620341663E-05 5.57848443114E-05 5.86472610172E-05 6.16564357792E-05 6.48198859238E-05 6.81455144210E-05 7.16416269955E-05 7.53169554812E-05 7.91806776403E-05 8.32424418065E-05 8.75123871457E-05 9.20011739982E-05 9.67200068161E-05 1.01680661674E-04 1.06895518026E-04 1.12377588180E-04 1.18140546967E-04 1.24198771657E-04 1.30567371369E-04 1.37262226993E-04 1.44300032580E-04 1.51698332896E-04 1.59475568352E-04 1.67651122762E-04 1.76245366870E-04 1.85279713514E-04 1.94776665414E-04 2.04759876124E-04 2.15254203241E-04 2.26285774529E-04 2.37882047374E-04 2.50071880421E-04 2.62885603953E-04 2.76355091303E-04 2.90513841705E-04 3.05397060949E-04 3.21041743334E-04 3.37486774278E-04 3.54773010679E-04 3.72943391591E-04 3.92043041679E-04 4.12119378269E-04 4.33222228703E-04 4.55403957097E-04 4.78719581924E-04 5.03226922354E-04 5.28986727733E-04 5.56062836810E-04 5.84522320325E-04 6.14435660936E-04 6.45876903438E-04 6.78923854235E-04 7.13658258614E-04 7.50165999496E-04 7.88537311766E-04 8.28866991344E-04 8.71254629502E-04 9.15804855523E-04 9.62627577975E-04 1.01183826207E-03 1.06355819700E-03 1.11791479004E-03 1.17504187381E-03 1.23508002280E-03 1.29817688983E-03 1.36448755606E-03 1.43417490655E-03 1.50741000555E-03 1.58437251433E-03 1.66525110509E-03 1.75024391352E-03 1.83955900268E-03 1.93341485303E-03 2.03204087147E-03 2.13567793635E-03 2.24457894710E-03 2.35900942571E-03 2.47924812580E-03 2.60558768217E-03 2.73833528260E-03 2.87781337988E-03 3.02436042976E-03 3.17833166942E-03 3.34009992162E-03 3.51005644557E-03 3.68861183855E-03 3.87619692687E-03 4.07326378341E-03 4.28028669489E-03 4.49776326288E-03 4.72621547149E-03 4.96619087545E-03 5.21826378280E-03 5.48303653912E-03 5.76114080462E-03 6.05323898769E-03 6.36002559209E-03 6.68222880297E-03 7.02061195630E-03 7.37597522572E-03 7.74915727892E-03 8.14103702539E-03 8.55253549795E-03 8.98461769064E-03 9.43829459330E-03 9.91462522155E-03 1.04147187775E-02 1.09397368405E-02 1.14908957265E-02 1.20694688149E-02 1.26767891055E-02 1.33142517115E-02 1.39833166092E-02 1.46855113047E-02 1.54224337636E-02 1.61957553197E-02 1.70072236971E-02 1.78586662168E-02 1.87519929453E-02 1.96892001032E-02 2.06723734392E-02 2.17036917842E-02 2.27854306452E-02 2.39199659247E-02 2.51097776969E-02 2.63574541133E-02 2.76656953043E-02 2.90373175024E-02 3.04752570140E-02 3.19825745023E-02 3.35624591219E-02 3.52182327893E-02 3.69533544883E-02 3.87714245393E-02 4.06761889398E-02 4.26715436300E-02 4.47615387764E-02 4.69503829723E-02 4.92424473796E-02 5.16422697685E-02 5.41545584430E-02 5.67841959345E-02 5.95362426683E-02 6.24159401768E-02 6.54287142300E-02 6.85801775625E-02 7.18761322021E-02 7.53225714953E-02 7.89256814843E-02 8.26918419092E-02 8.66276264439E-02 9.07398023742E-02 9.50353293559E-02 9.95213574808E-02 1.04205224166E-01 1.09094450249E-01 1.14196734571E-01 1.19519947643E-01 1.25072123508E-01 1.30861450331E-01 1.36896259132E-01 1.43185010612E-01 1.49736280115E-01 1.56558740118E-01 1.63661140571E-01 1.71052286376E-01 1.78741012250E-01 1.86736154363E-01 1.95046518815E-01 2.03680846455E-01 2.12647773984E-01 2.21955790902E-01 2.31613192143E-01 2.41628025987E-01 2.52008037013E-01 2.62760603814E-01 2.73892670866E-01 2.85410674782E-01 2.97320463819E-01 3.09627211155E-01 3.22335320712E-01 3.35448325977E-01 3.48968780807E-01 3.62898142319E-01 3.77236645231E-01 3.91983167597E-01 4.07135087244E-01 4.22688129148E-01 4.38636202903E-01 4.54971230540E-01 4.71682964359E-01 4.88758794319E-01 5.06183545801E-01 5.23939266446E-01 5.42005003702E-01 5.60356571778E-01 5.78966309700E-01 5.97802829673E-01 6.16830757553E-01 6.36010465124E-01 6.55297796158E-01 6.74643786626E-01 6.93994381301E-01 7.13290147810E-01 7.32465991017E-01 7.51450869432E-01 7.70167517051E-01 7.88532174040E-01 8.06454329557E-01 8.23836481836E-01 8.40573920236E-01 8.56554535215E-01 8.71658662629E-01 8.85758970136E-01 8.98720393799E-01 9.10400134622E-01 9.20647725260E-01 9.29305179230E-01 9.36207235305E-01 9.41181711879E-01 9.44049987380E-01 9.44627624309E-01 9.42725155999E-01 9.38149057302E-01 9.30702920988E-01 9.20188864550E-01 9.06409191756E-01 8.89168335975E-01 8.68275111633E-01 8.43545300958E-01 8.14804602411E-01 7.81891965290E-01 7.44663332238E-01 7.02995807078E-01 6.56792258122E-01 6.05986359055E-01 5.50548056553E-01 4.90489438883E-01 4.25870959453E-01 3.56807944990E-01 2.83477287337E-01 2.06124181704E-01 1.25068730326E-01 4.07121800603E-02 -4.64574964844E-02 -1.35861032704E-01 -2.26824742143E-01 -3.18579344043E-01 -4.10261331526E-01 -5.00917557055E-01 -5.89513787740E-01 -6.74948049489E-01 -7.56069624319E-01 -8.31704575725E-01 -9.00688639632E-01 -9.61908208512E-01 -1.01434993574E+00 -1.05715916068E+00 -1.08970687691E+00 -1.11166429467E+00 -1.12308315631E+00 -1.12447881086E+00 -1.11691163215E+00 -1.10206066617E+00 -1.08228147046E+00 -1.06063806234E+00 -1.04089693005E+00 -1.02824268328E+00 -1.01847820469E+00 -1.01522672487E+00 -1.01963617319E+00 -1.03155336286E+00 -1.04894032580E+00 -1.06727189415E+00 -1.07902233816E+00 -1.07343476756E+00 -1.03689877995E+00 -9.54445474496E-01 -8.13164859593E-01 -6.08739629866E-01 -3.56914466517E-01 -1.12421684383E-01 6.55791825741E-06 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 9 Number of nonzero Dij 1 1 2.21535889821E+00 1 2 5.20877063048E-01 2 2 1.73068163424E+00 3 3 1.32353153756E+01 3 4 1.21838798044E+01 4 4 1.29674462864E+01 5 5 4.98611234563E+01 5 6 2.71333761270E+01 6 6 1.50703319462E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 1 1 0 i j (l(j)) -4.59722726843E-01 Q_int 0.00000000000E+00 -1.28659952889E-12 -5.23325358615E-12 -1.19740978626E-11 -2.16485536155E-11 -3.44015192440E-11 -5.03835685660E-11 -6.97511560287E-11 -9.26668290900E-11 -1.19299448019E-10 -1.49824413367E-10 -1.84423901380E-10 -2.23287107620E-10 -2.66610499070E-10 -3.14598075041E-10 -3.67461637143E-10 -4.25421068673E-10 -4.88704623708E-10 -5.57549226264E-10 -6.32200779844E-10 -7.12914487751E-10 -7.99955184520E-10 -8.93597678856E-10 -9.94127108479E-10 -1.10183930727E-09 -1.21704118516E-09 -1.34005112118E-09 -1.47119937009E-09 -1.61082848321E-09 -1.75929374367E-09 -1.91696361682E-09 -2.08422021621E-09 -2.26145978566E-09 -2.44909319805E-09 -2.64754647124E-09 -2.85726130196E-09 -3.07869561803E-09 -3.31232414971E-09 -3.55863902073E-09 -3.81815035973E-09 -4.09138693281E-09 -4.37889679786E-09 -4.68124798152E-09 -4.99902917934E-09 -5.33285048022E-09 -5.68334411568E-09 -6.05116523503E-09 -6.43699270713E-09 -6.84152994985E-09 -7.26550578798E-09 -7.70967534074E-09 -8.17482093970E-09 -8.66175307839E-09 -9.17131139449E-09 -9.70436568573E-09 -1.02618169608E-08 -1.08445985263E-08 -1.14536771110E-08 -1.20900540288E-08 -1.27547663814E-08 -1.34488883025E-08 -1.41735322447E-08 -1.49298503103E-08 -1.57190356276E-08 -1.65423237755E-08 -1.74009942552E-08 -1.82963720138E-08 -1.92298290196E-08 -2.02027858912E-08 -2.12167135826E-08 -2.22731351263E-08 -2.33736274354E-08 -2.45198231682E-08 -2.57134126559E-08 -2.69561458971E-08 -2.82498346197E-08 -2.95963544140E-08 -3.09976469386E-08 -3.24557222016E-08 -3.39726609198E-08 -3.55506169592E-08 -3.71918198581E-08 -3.88985774367E-08 -4.06732784966E-08 -4.25183956115E-08 -4.44364880141E-08 -4.64302045811E-08 -4.85022869205E-08 -5.06555725643E-08 -5.28929982702E-08 -5.52176034362E-08 -5.76325336313E-08 -6.01410442475E-08 -6.27465042761E-08 -6.54524002127E-08 -6.82623400955E-08 -7.11800576823E-08 -7.42094167686E-08 -7.73544156541E-08 -8.06191917612E-08 -8.40080264111E-08 -8.75253497626E-08 -9.11757459198E-08 -9.49639582136E-08 -9.88948946630E-08 -1.02973633624E-07 -1.07205429628E-07 -1.11595719424E-07 -1.16150128222E-07 -1.20874476152E-07 -1.25774784942E-07 -1.30857284824E-07 -1.36128421676E-07 -1.41594864403E-07 -1.47263512579E-07 -1.53141504337E-07 -1.59236224539E-07 -1.65555313214E-07 -1.72106674295E-07 -1.78898484641E-07 -1.85939203376E-07 -1.93237581540E-07 -2.00802672074E-07 -2.08643840137E-07 -2.16770773785E-07 -2.25193495000E-07 -2.33922371109E-07 -2.42968126579E-07 -2.52341855222E-07 -2.62055032810E-07 -2.72119530123E-07 -2.82547626438E-07 -2.93352023479E-07 -3.04545859840E-07 -3.16142725898E-07 -3.28156679241E-07 -3.40602260604E-07 -3.53494510368E-07 -3.66848985600E-07 -3.80681777690E-07 -3.95009530575E-07 -4.09849459589E-07 -4.25219370950E-07 -4.41137681918E-07 -4.57623441624E-07 -4.74696352621E-07 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