Generated using Vanderbilt code, version 7 3 5 Author: N.Marzari, M.Cococcioni Generation date: 25 2 2004 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 10.00000000000 1.72000000000 -1.22888466045 4P 4 1 4.00 10.00000000000 1.70000000000 -0.48125311279 0 Version Number Se Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 6.00000000000 Z valence -18.48756238090 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 821 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 4.00 0.00000000000E+00 1.24620026706E-06 2.51370258847E-06 3.80287109312E-06 5.11407613417E-06 6.44769439547E-06 7.80410899973E-06 9.18370961861E-06 1.05868925847E-05 1.20140610053E-05 1.34656248782E-05 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5.21547913120E-01 5.35740199691E-01 5.50171669654E-01 5.64834700223E-01 5.79720472433E-01 5.94818875186E-01 6.10118418307E-01 6.25606128416E-01 6.41267452319E-01 6.57086142994E-01 6.73044154451E-01 6.89121517425E-01 7.05296225740E-01 7.21544102378E-01 7.37838677061E-01 7.54151044070E-01 7.70449731909E-01 7.86700553650E-01 8.02866469754E-01 8.18907435728E-01 8.34780254426E-01 8.50438429689E-01 8.65832009895E-01 8.80907446855E-01 8.95607441217E-01 9.09870807663E-01 9.23632329179E-01 9.36822635002E-01 9.49368071168E-01 9.61190599944E-01 9.72207695985E-01 9.82332278018E-01 9.91472643549E-01 9.99532444801E-01 1.00641067808E+00 1.01200172122E+00 1.01619539436E+00 1.01887708006E+00 1.01992787994E+00 1.01922483634E+00 1.01664121771E+00 1.01204686841E+00 1.00530865077E+00 9.96290962474E-01 9.84856367238E-01 9.70866319977E-01 9.54182026668E-01 9.34665420145E-01 9.12180294420E-01 8.86593578034E-01 8.57776790500E-01 8.25607662765E-01 7.89971964298E-01 7.50765519031E-01 7.07896450353E-01 6.61287635274E-01 6.10879406219E-01 5.56632476913E-01 4.98531122570E-01 4.36586592171E-01 3.70840761090E-01 3.01370011671E-01 2.28289314554E-01 1.51756503008E-01 7.19766821598E-02 -1.07932504336E-02 -9.62400582503E-02 -1.83989647905E-01 -2.73602698553E-01 -3.64570534774E-01 -4.56311409044E-01 -5.48167341307E-01 -6.39401743485E-01 -7.29198044915E-01 -8.16659619575E-01 -9.00811319021E-01 -9.80603000509E-01 -1.05491545635E+00 -1.12256923986E+00 -1.18233691282E+00 -1.23295931607E+00 -1.27316652750E+00 -1.30170421122E+00 -1.31736614839E+00 -1.31903375327E+00 -1.30572344956E+00 -1.27664276926E+00 -1.23125606397E+00 -1.16936065237E+00 -1.09117417938E+00 -9.97433798470E-01 -8.89507610874E-01 -7.69518470265E-01 -6.40479866530E-01 -5.06443050112E-01 -3.72653461304E-01 -2.45717038207E-01 -1.33741637760E-01 -4.67457341043E-02 5.54725954623E-03 -1.46377221657E-03 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 6 Number of nonzero Dij 1 1 -6.10675456026E-01 1 2 -1.42788382620E+00 2 2 -2.24278340225E+00 3 3 -2.39471933616E+00 3 4 2.69835021427E+00 4 4 -3.22790542462E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 8.00000000000E-01 2 8.00000000000E-01 3 8.00000000000E-01 1 1 0 i j (l(j)) -5.45866926579E-01 Q_int 0.00000000000E+00 2.75682608407E-12 1.12166062337E-11 2.56718341110E-11 4.64267269613E-11 7.37976578445E-11 1.08113603248E-10 1.49716606619E-10 1.98962258377E-10 2.56220192978E-10 3.21874603628E-10 3.96324775273E-10 4.79985636483E-10 5.73288330916E-10 6.76680809024E-10 7.90628440730E-10 9.15614649782E-10 1.05214157057E-09 1.20073072817E-09 1.36192374242E-09 1.53628305691E-09 1.72439269370E-09 1.92685903469E-09 2.14431163057E-09 2.37740403833E-09 2.62681468827E-09 2.89324778162E-09 3.17743421977E-09 3.48013256621E-09 3.80213004240E-09 4.14424355865E-09 4.50732078129E-09 4.89224123739E-09 5.29991745832E-09 5.73129616345E-09 6.18735948560E-09 6.66912623935E-09 7.17765323402E-09 7.71403663270E-09 8.27941335895E-09 8.87496255295E-09 9.50190707857E-09 1.01615150834E-08 1.08551016136E-08 1.15840302847E-08 1.23497150121E-08 1.31536218008E-08 1.39972705991E-08 1.48822372159E-08 1.58101553066E-08 1.67827184268E-08 1.78016821593E-08 1.88688663148E-08 1.99861572091E-08 2.11555100212E-08 2.23789512322E-08 2.36585811511E-08 2.49965765270E-08 2.63951932541E-08 2.78567691704E-08 2.93837269540E-08 3.09785771208E-08 3.26439211268E-08 3.43824545782E-08 3.61969705538E-08 3.80903630435E-08 4.00656305061E-08 4.21258795515E-08 4.42743287508E-08 4.65143125802E-08 4.88492855008E-08 5.12828261818E-08 5.38186418699E-08 5.64605729115E-08 5.92125974318E-08 6.20788361772E-08 6.50635575260E-08 6.81711826730E-08 7.14062909959E-08 7.47736256064E-08 7.82780990963E-08 8.19247994819E-08 8.57189963559E-08 8.96661472530E-08 9.37719042370E-08 9.80421207161E-08 1.02482858496E-07 1.07100395077E-07 1.11901231205E-07 1.16892098688E-07 1.22079968475E-07 1.27472059029E-07 1.33075844975E-07 1.38899066065E-07 1.44949736440E-07 1.51236154220E-07 1.57766911428E-07 1.64550904256E-07 1.71597343686E-07 1.78915766482E-07 1.86516046564E-07 1.94408406772E-07 2.02603431046E-07 2.11112077017E-07 2.19945689045E-07 2.29116011706E-07 2.38635203742E-07 2.48515852503E-07 2.58770988880E-07 2.69414102764E-07 2.80459159035E-07 2.91920614111E-07 3.03813433061E-07 3.16153107321E-07 3.28955673018E-07 3.42237729931E-07 3.56016461106E-07 3.70309653153E-07 3.85135717246E-07 4.00513710849E-07 4.16463360196E-07 4.33005083544E-07 4.50160015239E-07 4.67950030609E-07 4.86397771723E-07 5.05526674038E-07 5.25360993967E-07 5.45925837411E-07 5.67247189264E-07 5.89351943948E-07 6.12267937005E-07 6.36023977778E-07 6.60649883223E-07 6.86176512894E-07 7.12635805135E-07 7.40060814523E-07 7.68485750613E-07 7.97946018011E-07 8.28478257846E-07 8.60120390665E-07 8.92911660817E-07 9.26892682372E-07 9.62105486624E-07 9.98593571240E-07 1.03640195110E-06 1.07557721092E-06 1.11616755964E-06 1.15822288676E-06 1.20179482056E-06 1.24693678840E-06 1.29370407901E-06 1.34215390704E-06 1.39234547977E-06 1.44434006610E-06 1.49820106805E-06 1.55399409457E-06 1.61178703799E-06 1.67165015315E-06 1.73365613913E-06 1.79788022394E-06 1.86440025205E-06 1.93329677497E-06 2.00465314497E-06 2.07855561201E-06 2.15509342404E-06 2.23435893074E-06 2.31644769087E-06 2.40145858329E-06 2.48949392186E-06 2.58065957423E-06 2.67506508485E-06 2.77282380209E-06 2.87405300983E-06 2.97887406358E-06 3.08741253127E-06 3.19979833896E-06 3.31616592147E-06 3.43665437830E-06 3.56140763493E-06 3.69057460959E-06 3.82430938589E-06 3.96277139134E-06 4.10612558206E-06 4.25454263383E-06 4.40819913973E-06 4.56727781465E-06 4.73196770677E-06 4.90246441640E-06 5.07897032229E-06 5.26169481582E-06 5.45085454323E-06 5.64667365615E-06 5.84938407085E-06 6.05922573637E-06 6.27644691188E-06 6.50130445364E-06 6.73406411178E-06 6.97500083740E-06 7.22439910014E-06 7.48255321675E-06 7.74976769096E-06 8.02635756506E-06 8.31264878356E-06 8.60897856941E-06 8.91569581312E-06 9.23316147530E-06 9.56174900305E-06 9.90184476070E-06 1.02538484753E-05 1.06181736975E-05 1.09952482783E-05 1.13855148622E-05 1.17894313969E-05 1.22074716614E-05 1.26401258116E-05 1.30879009445E-05 1.35513216824E-05 1.40309307767E-05 1.45272897327E-05 1.50409794556E-05 1.55726009192E-05 1.61227758567E-05 1.66921474760E-05 1.72813811993E-05 1.78911654281E-05 1.85222123340E-05 1.91752586777E-05 1.98510666545E-05 2.05504247708E-05 2.12741487484E-05 2.20230824620E-05 2.27980989068E-05 2.36001012008E-05 2.44300236208E-05 2.52888326736E-05 2.61775282042E-05 2.70971445420E-05 2.80487516861E-05 2.90334565309E-05 3.00524041341E-05 3.11067790271E-05 3.21978065717E-05 3.33267543613E-05 3.44949336716E-05 3.57037009593E-05 3.69544594133E-05 3.82486605580E-05 3.95878059109E-05 4.09734486978E-05 4.24071956255E-05 4.38907087149E-05 4.54257071967E-05 4.70139694720E-05 4.86573351381E-05 5.03577070849E-05 5.21170536611E-05 5.39374109143E-05 5.58208849077E-05 5.77696541139E-05 5.97859718914E-05 6.18721690435E-05 6.40306564646E-05 6.62639278758E-05 6.85745626521E-05 7.09652287465E-05 7.34386857111E-05 7.59977878212E-05 7.86454873036E-05 8.13848376742E-05 8.42189971876E-05 8.71512324019E-05 9.01849218638E-05 9.33235599168E-05 9.65707606369E-05 9.99302618999E-05 1.03405929584E-04 1.07001761915E-04 1.10721893949E-04 1.14570602219E-04 1.18552309514E-04 1.22671589841E-04 1.26933173531E-04 1.31341952527E-04 1.35902985840E-04 1.40621505186E-04 1.45502920815E-04 1.50552827518E-04 1.55777010847E-04 1.61181453524E-04 1.66772342075E-04 1.72556073662E-04 1.78539263156E-04 1.84728750426E-04 1.91131607871E-04 1.97755148192E-04 2.04606932422E-04 2.11694778202E-04 2.19026768333E-04 2.26611259600E-04 2.34456891872E-04 2.42572597497E-04 2.50967610992E-04 2.59651479045E-04 2.68634070822E-04 2.77925588606E-04 2.87536578765E-04 2.97477943066E-04 3.07760950331E-04 3.18397248465E-04 3.29398876844E-04 3.40778279090E-04 3.52548316226E-04 3.64722280245E-04 3.77313908069E-04 3.90337395943E-04 4.03807414253E-04 4.17739122777E-04 4.32148186394E-04 4.47050791250E-04 4.62463661390E-04 4.78404075873E-04 4.94889886379E-04 5.11939535307E-04 5.29572074392E-04 5.47807183836E-04 5.66665191965E-04 5.86167095426E-04 6.06334579933E-04 6.27190041557E-04 6.48756608592E-04 6.71058163975E-04 6.94119368294E-04 7.17965683375E-04 7.42623396452E-04 7.68119644936E-04 7.94482441774E-04 8.21740701414E-04 8.49924266358E-04 8.79063934327E-04 9.09191486021E-04 9.40339713470E-04 9.72542448980E-04 1.00583459467E-03 1.04025215258E-03 1.07583225532E-03 1.11261319736E-03 1.15063446670E-03 1.18993677725E-03 1.23056210153E-03 1.27255370396E-03 1.31595617452E-03 1.36081546289E-03 1.40717891286E-03 1.45509529714E-03 1.50461485245E-03 1.55578931481E-03 1.60867195494E-03 1.66331761391E-03 1.71978273863E-03 1.77812541741E-03 1.83840541535E-03 1.90068420940E-03 1.96502502318E-03 2.03149286126E-03 2.10015454279E-03 2.17107873449E-03 2.24433598264E-03 2.31999874400E-03 2.39814141552E-03 2.47884036251E-03 2.56217394518E-03 2.64822254323E-03 2.73706857824E-03 2.82879653361E-03 2.92349297173E-03 3.02124654804E-03 3.12214802164E-03 3.22629026204E-03 3.33376825166E-03 3.44467908365E-03 3.55912195447E-03 3.67719815079E-03 3.79901103010E-03 3.92466599443E-03 4.05427045657E-03 4.18793379803E-03 4.32576731801E-03 4.46788417259E-03 4.61439930324E-03 4.76542935376E-03 4.92109257457E-03 5.08150871339E-03 5.24679889103E-03 5.41708546120E-03 5.59249185285E-03 5.77314239384E-03 5.95916211417E-03 6.15067652740E-03 6.34781138839E-03 6.55069242547E-03 6.75944504527E-03 6.97419400788E-03 7.19506307017E-03 7.42217459495E-03 7.65564912329E-03 7.89560490735E-03 8.14215740080E-03 8.39541870370E-03 8.65549695863E-03 8.92249569446E-03 9.19651311419E-03 9.47764132272E-03 9.76596549052E-03 1.00615629487E-02 1.03645022105E-02 1.06748419149E-02 1.09926296861E-02 1.13179009040E-02 1.16506773790E-02 1.19909659262E-02 1.23387568303E-02 1.26940221963E-02 1.30567141773E-02 1.34267630715E-02 1.38040752814E-02 1.41885311253E-02 1.45799824927E-02 1.49782503342E-02 1.53831219747E-02 1.57943482417E-02 1.62116403951E-02 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