Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4D 4 2 7.00 10.00000000000 2.00000000000 -0.38628668181 5S 5 0 1.00 10.00000000000 2.40000000000 -0.31580008995 5P 5 1 0.00 10.00000000000 2.40000000000 -0.07155452806 0 Version Number Ru Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 8.00000000000 Z valence -49.68611276768 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 967 Number of points in mesh 3 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4D 2 7.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 3.48304308781E-07 7.02462334851E-07 1.06257245772E-06 1.42873471028E-06 1.80105080664E-06 2.17962417032E-06 2.56455996302E-06 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6.36301290769E-08 6.69190235997E-08 7.03775808132E-08 7.40143713237E-08 7.78386858629E-08 8.18600505014E-08 8.60887395695E-08 9.05352675633E-08 9.52110346588E-08 1.00127640360E-07 1.05297565576E-07 1.10733870612E-07 1.16450182906E-07 1.22460981006E-07 1.28781304858E-07 1.35427194072E-07 1.42415317924E-07 1.49763262919E-07 1.57489658369E-07 1.65613699131E-07 1.74156106037E-07 1.83138302894E-07 1.92582748898E-07 2.02513471729E-07 2.12955243052E-07 2.23934401989E-07 2.35478654195E-07 2.47616898981E-07 2.60379845629E-07 2.73799404597E-07 2.87909441097E-07 3.02745377422E-07 3.18344624633E-07 3.34746255586E-07 3.51991613583E-07 3.70124007026E-07 3.89189016031E-07 4.09234521964E-07 4.30310958031E-07 4.52471275937E-07 4.75771160216E-07 5.00269024747E-07 5.26026658149E-07 5.53108549678E-07 5.81582775959E-07 6.11520981164E-07 6.42998107493E-07 6.76093488390E-07 7.10889982180E-07 7.47475084953E-07 7.85940631942E-07 8.26383190524E-07 8.68904177837E-07 9.13610599138E-07 9.60614277181E-07 1.01003359994E-06 1.06199221829E-06 1.11662074757E-06 1.17405624041E-06 1.23444264803E-06 1.29793165237E-06 1.36468264481E-06 1.43486257199E-06 1.50864811470E-06 1.58622385932E-06 1.66778471566E-06 1.75353490355E-06 1.84368988620E-06 1.93847532445E-06 2.03812926293E-06 2.14290120570E-06 2.25305409925E-06 2.36886432403E-06 2.49062140506E-06 2.61863170734E-06 2.75321502492E-06 2.89470940673E-06 3.04346922421E-06 3.19986745977E-06 3.36429577448E-06 3.53716664926E-06 3.71891286011E-06 3.90999001988E-06 4.11087719863E-06 4.32207687861E-06 4.54411928079E-06 4.77755955157E-06 5.02298344008E-06 5.28100506795E-06 5.55227101845E-06 5.83746083463E-06 6.13728853819E-06 6.45250502670E-06 6.78389999079E-06 7.13230301087E-06 7.49858663407E-06 7.88366805659E-06 8.28851105933E-06 8.71413003817E-06 9.16158962349E-06 9.63201052033E-06 1.01265702038E-05 1.06465065820E-05 1.11931209640E-05 1.17677817211E-05 1.23719268574E-05 1.30070682567E-05 1.36747952364E-05 1.43767791763E-05 1.51147761052E-05 1.58906322763E-05 1.67062894398E-05 1.75637875884E-05 1.84652722436E-05 1.94129980501E-05 2.04093358511E-05 2.14567772703E-05 2.25579422052E-05 2.37155843895E-05 2.49325989111E-05 2.62120279707E-05 2.75570722162E-05 2.89710927715E-05 3.04576256588E-05 3.20203867091E-05 3.36632821409E-05 3.53904183856E-05 3.72061119038E-05 3.91149004105E-05 4.11215537133E-05 4.32310855014E-05 4.54487668462E-05 4.77801379735E-05 5.02310222809E-05 5.28075426787E-05 5.55161337012E-05 5.83635595250E-05 6.13569316708E-05 6.45037230136E-05 6.78117912378E-05 7.12893941211E-05 7.49452126166E-05 7.87883709676E-05 8.28284612588E-05 8.70755634975E-05 9.15402757897E-05 9.62337361680E-05 1.01167652183E-04 1.06354330631E-04 1.11806705700E-04 1.17538372485E-04 1.23563622616E-04 1.29897474908E-04 1.36555716632E-04 1.43554941576E-04 1.50912588734E-04 1.58646990213E-04 1.66777410086E-04 1.75324099266E-04 1.84308338654E-04 1.93752496753E-04 2.03680082012E-04 2.14115800792E-04 2.25085621892E-04 2.36616833787E-04 2.48738118757E-04 2.61479618392E-04 2.74873012152E-04 2.88951588463E-04 3.03750335137E-04 3.19306019471E-04 3.35657276696E-04 3.52844712859E-04 3.70910995504E-04 3.89900962140E-04 4.09861730819E-04 4.30842813011E-04 4.52896234987E-04 4.76076666120E-04 5.00441550411E-04 5.26051247375E-04 5.52969178711E-04 5.81261981748E-04 6.10999672105E-04 6.42255815119E-04 6.75107698183E-04 7.09636526916E-04 7.45927612048E-04 7.84070581894E-04 8.24159597828E-04 8.66293576522E-04 9.10576434920E-04 9.57117330873E-04 1.00603093740E-03 1.05743770521E-03 1.11146415331E-03 1.16824318561E-03 1.22791438017E-03 1.29062434844E-03 1.35652706946E-03 1.42578425563E-03 1.49856574288E-03 1.57504987975E-03 1.65542396824E-03 1.73988467233E-03 1.82863852165E-03 1.92190235237E-03 2.01990385306E-03 2.12288206338E-03 2.23108794838E-03 2.34478498242E-03 2.46424974808E-03 2.58977257581E-03 2.72165822313E-03 2.86022656494E-03 3.00581331936E-03 3.15877083372E-03 3.31946885496E-03 3.48829540183E-03 3.66565760643E-03 3.85198265672E-03 4.04771872766E-03 4.25333601617E-03 4.46932773953E-03 4.69621126454E-03 4.93452922610E-03 5.18485072375E-03 5.44777255571E-03 5.72392052089E-03 6.01395076466E-03 6.31855117600E-03 6.63844288744E-03 6.97438175697E-03 7.32716000218E-03 7.69760783104E-03 8.08659519044E-03 8.49503352259E-03 8.92387770375E-03 9.37412788879E-03 9.84683162281E-03 1.03430858649E-02 1.08640392075E-02 1.14108941072E-02 1.19849092238E-02 1.25874018759E-02 1.32197504837E-02 1.38833972545E-02 1.45798507742E-02 1.53106888677E-02 1.60775613893E-02 1.68821932452E-02 1.77263873743E-02 1.86120279478E-02 1.95410835399E-02 2.05156104886E-02 2.15377562590E-02 2.26097629711E-02 2.37339709245E-02 2.49128222888E-02 2.61488648160E-02 2.74447556048E-02 2.88032650243E-02 3.02272805472E-02 3.17198108138E-02 3.32839895423E-02 3.49230796618E-02 3.66404772626E-02 3.84397158086E-02 4.03244700102E-02 4.22985600309E-02 4.43659553468E-02 4.65307787334E-02 4.87973100761E-02 5.11699900952E-02 5.36534239451E-02 5.62523845714E-02 5.89718159873E-02 6.18168361727E-02 6.47927397837E-02 6.79050004899E-02 7.11592729646E-02 7.45613943925E-02 7.81173855953E-02 8.18334514733E-02 8.57159809491E-02 8.97715461802E-02 9.40069009725E-02 9.84289784474E-02 1.03044887616E-01 1.07861909110E-01 1.12887489589E-01 1.18129235063E-01 1.23594902704E-01 1.29292391317E-01 1.35229730036E-01 1.41415065437E-01 1.47856646502E-01 1.54562807845E-01 1.61541950302E-01 1.68802519548E-01 1.76352981734E-01 1.84201796674E-01 1.92357387828E-01 2.00828109217E-01 2.09622209028E-01 2.18747789351E-01 2.28212762448E-01 2.38024802634E-01 2.48191294141E-01 2.58719274193E-01 2.69615371638E-01 2.80885740205E-01 2.92535986941E-01 3.04571094773E-01 3.16995339751E-01 3.29812202102E-01 3.43024271350E-01 3.56633145031E-01 3.70639320973E-01 3.85042082968E-01 3.99839379568E-01 4.15027696182E-01 4.30601920038E-01 4.46555198378E-01 4.62878789450E-01 4.79561906844E-01 4.96591556706E-01 5.13952368580E-01 5.31626419511E-01 5.49593052186E-01 5.67828687021E-01 5.86306628938E-01 6.04996869050E-01 6.23865882021E-01 6.42876419540E-01 6.61987300723E-01 6.81153200325E-01 7.00324435333E-01 7.19446751371E-01 7.38461109456E-01 7.57303474761E-01 7.75904608247E-01 7.94189862800E-01 8.12078985215E-01 8.29485925816E-01 8.46318657413E-01 8.62479005762E-01 8.77862493726E-01 8.92358201929E-01 9.05848648890E-01 9.18209694327E-01 9.29310469945E-01 9.39013342944E-01 9.47173918649E-01 9.53641089795E-01 9.58257142309E-01 9.60857928763E-01 9.61273124129E-01 9.59326581053E-01 9.54836805768E-01 9.47617580554E-01 9.37478763366E-01 9.24227301645E-01 9.07668504104E-01 8.87607621318E-01 8.63851794936E-01 8.36212442991E-01 8.04508157809E-01 7.68568201154E-01 7.28236687289E-01 6.83377549945E-01 6.33880388467E-01 5.79667284155E-01 5.20700663121E-01 4.56992257536E-01 3.88613176103E-01 3.15705034042E-01 2.38492006362E-01 1.57293549789E-01 7.25373803018E-02 -1.52279095260E-02 -1.05321468091E-01 -1.96921224616E-01 -2.89058914396E-01 -3.80621076756E-01 -4.70358474765E-01 -5.56906843329E-01 -6.38822259410E-01 -7.14634635571E-01 -7.82922680687E-01 -8.42412875932E-01 -8.92103153885E-01 -9.31408414651E-01 -9.60318839337E-01 -9.79551825480E-01 -9.90662338447E-01 -9.96051795079E-01 -9.98778402505E-01 -1.00201648999E+00 -1.00793326363E+00 -1.01561780992E+00 -1.01768972769E+00 -9.93428634006E-01 -9.11859515340E-01 -8.04204151893E-01 -6.93352291280E-01 -5.80286820440E-01 -4.67800222675E-01 -3.58883096013E-01 -2.56956524047E-01 -1.65809695407E-01 -8.96773340961E-02 -3.31894814413E-02 -1.44907159644E-03 -2.93634357634E-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 6 Number of nonzero Dij 1 1 -1.82031282215E+00 1 2 2.15032473398E+00 2 2 -6.16911988649E+00 3 3 -1.18725677356E+01 3 4 -6.37816168162E+00 4 4 -5.24872981696E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -7.07064362624E-01 Q_int 0.00000000000E+00 -1.82753034496E-13 -7.43349388587E-13 -1.70084215842E-12 -3.07503522025E-12 -4.88651044242E-12 -7.15665584936E-12 -9.90769477035E-12 -1.31627160070E-11 -1.69457050541E-11 -2.12815764112E-11 -2.61962070206E-11 -3.17164708721E-11 -3.78702748141E-11 -4.46865956119E-11 -5.21955182970E-11 -6.04282758511E-11 -6.94172902706E-11 -7.91962150599E-11 -8.97999792008E-11 -1.01264832651E-10 -1.13628393420E-10 -1.26929696286E-10 -1.41209243192E-10 -1.56509055405E-10 -1.72872727470E-10 -1.90345483040E-10 -2.08974232644E-10 -2.28807633450E-10 -2.49896151101E-10 -2.72292123685E-10 -2.96049827931E-10 -3.21225547676E-10 -3.47877644721E-10 -3.76066632112E-10 -4.05855249978E-10 -4.37308543966E-10 -4.70493946398E-10 -5.05481360227E-10 -5.42343245884E-10 -5.81154711130E-10 -6.21993604001E-10 -6.64940608957E-10 -7.10079346347E-10 -7.57496475301E-10 -8.07281800166E-10 -8.59528380610E-10 -9.14332645510E-10 -9.71794510764E-10 -1.03201750116E-09 -1.09510887644E-09 -1.16117976168E-09 -1.23034528217E-09 -1.30272470294E-09 -1.37844157308E-09 -1.45762387496E-09 -1.54040417867E-09 -1.62691980170E-09 -1.71731297413E-09 -1.81173100946E-09 -1.91032648137E-09 -2.01325740645E-09 -2.12068743327E-09 -2.23278603793E-09 -2.34972872628E-09 -2.47169724310E-09 -2.59887978847E-09 -2.73147124148E-09 -2.86967339171E-09 -3.01369517854E-09 -3.16375293875E-09 -3.32007066254E-09 -3.48288025831E-09 -3.65242182657E-09 -3.82894394313E-09 -4.01270395210E-09 -4.20396826879E-09 -4.40301269309E-09 -4.61012273349E-09 -4.82559394220E-09 -5.04973226178E-09 -5.28285438353E-09 -5.52528811823E-09 -5.77737277949E-09 -6.03945958024E-09 -6.31191204271E-09 -6.59510642250E-09 -6.88943214709E-09 -7.19529226932E-09 -7.51310393642E-09 -7.84329887496E-09 -8.18632389244E-09 -8.54264139600E-09 -8.91272992879E-09 -9.29708472469E-09 -9.69621828196E-09 -1.01106609564E-08 -1.05409615750E-08 -1.09876880699E-08 -1.14514281350E-08 -1.19327899040E-08 -1.24324026519E-08 -1.29509175207E-08 -1.34890082696E-08 -1.40473720505E-08 -1.46267302107E-08 -1.52278291221E-08 -1.58514410394E-08 -1.64983649867E-08 -1.71694276755E-08 -1.78654844529E-08 -1.85874202827E-08 -1.93361507596E-08 -2.01126231582E-08 -2.09178175176E-08 -2.17527477632E-08 -2.26184628662E-08 -2.35160480430E-08 -2.44466259955E-08 -2.54113581931E-08 -2.64114461992E-08 -2.74481330420E-08 -2.85227046325E-08 -2.96364912305E-08 -3.07908689609E-08 -3.19872613811E-08 -3.32271411020E-08 -3.45120314644E-08 -3.58435082718E-08 -3.72232015827E-08 -3.86527975641E-08 -4.01340404072E-08 -4.16687343089E-08 -4.32587455211E-08 -4.49060044683E-08 -4.66125079389E-08 -4.83803213501E-08 -5.02115810895E-08 -5.21084969377E-08 -5.40733545715E-08 -5.61085181540E-08 -5.82164330112E-08 -6.03996284009E-08 -6.26607203746E-08 -6.50024147377E-08 -6.74275101100E-08 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