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 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 -6.43958126100 4P 4 1 6.00 0.00000000000 1.60000000000 -4.23134514900 4D 4 2 6.00 0.00000000000 1.75000000000 -1.14778622900 5S 5 0 1.00 0.00000000000 1.50000000000 -0.89097943900 5P 5 1 0.00 0.00000000000 1.60000000000 -0.53125828500 0 Version Number Ru Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 16.00000000000 Z valence -192.89183168100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 967 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 6.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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1.09640634424E-06 1.15292308236E-06 1.21234731965E-06 1.27482906305E-06 1.34052471932E-06 1.40959996886E-06 1.48222796954E-06 1.55859193685E-06 1.63888299954E-06 1.72330337208E-06 1.81206519729E-06 1.90539135965E-06 2.00351621126E-06 2.10668640876E-06 2.21516095177E-06 2.32921266471E-06 2.44912732392E-06 2.57520656737E-06 2.70776662317E-06 2.84714080236E-06 2.99367827658E-06 3.14774755520E-06 3.30973499721E-06 3.48004732288E-06 3.65911193712E-06 3.84737810980E-06 4.04531831679E-06 4.25342951527E-06 4.47223289124E-06 4.70227891225E-06 4.94414303074E-06 5.19843307597E-06 5.46578638086E-06 5.74687341829E-06 6.04239929771E-06 6.35310504624E-06 6.67976996453E-06 7.02321235646E-06 7.38429407368E-06 7.76392009513E-06 8.16304189930E-06 8.58265992789E-06 9.02382622747E-06 9.48764597953E-06 9.97528197534E-06 1.04879560954E-05 1.10269528706E-05 1.15936226543E-05 1.21893854443E-05 1.28157337735E-05 1.34742365943E-05 1.41665428412E-05 1.48943878608E-05 1.56595929868E-05 1.64640755580E-05 1.73098501178E-05 1.81990339140E-05 1.91338541154E-05 2.01166503409E-05 2.11498836305E-05 2.22361400813E-05 2.33781392400E-05 2.45787385498E-05 2.58409437648E-05 2.71679131019E-05 2.85629674129E-05 3.00295968397E-05 3.15714717809E-05 3.31924486655E-05 3.48965833178E-05 3.66881383438E-05 3.85715942553E-05 4.05516618380E-05 4.26332936394E-05 4.48216934562E-05 4.71223339524E-05 4.95409671128E-05 5.20836384103E-05 5.47567055841E-05 5.75668471989E-05 6.05210888923E-05 6.36268116036E-05 6.68917768586E-05 7.03241408361E-05 7.39324794053E-05 7.77258053483E-05 8.17135942503E-05 8.59058038196E-05 9.03129037157E-05 9.49458972388E-05 9.98163515654E-05 1.04936423746E-04 1.10318893890E-04 1.15977193825E-04 1.21925444816E-04 1.28178483944E-04 1.34751915176E-04 1.41662128850E-04 1.48926365134E-04 1.56562729923E-04 1.64590270254E-04 1.73028990562E-04 1.81899927564E-04 1.91225184881E-04 2.01027998257E-04 2.11332787135E-04 2.22165218474E-04 2.33552264450E-04 2.45522278879E-04 2.58105056610E-04 2.71331912802E-04 2.85235759423E-04 2.99851183579E-04 3.15214538546E-04 3.31364022046E-04 3.48339786342E-04 3.66184019547E-04 3.84941060622E-04 4.04657506038E-04 4.25382318230E-04 4.47166954940E-04 4.70065485329E-04 4.94134729837E-04 5.19434394549E-04 5.46027218934E-04 5.73979123701E-04 6.03359388762E-04 6.34240786062E-04 6.66699809700E-04 7.00816799429E-04 7.36676194201E-04 7.74366691509E-04 8.13981495112E-04 8.55618513423E-04 8.99380623248E-04 9.45375885970E-04 9.93717844942E-04 1.04452576501E-03 1.09792494145E-03 1.15404698933E-03 1.21303016657E-03 1.27501969459E-03 1.34016812224E-03 1.40863566553E-03 1.48059061533E-03 1.55620972079E-03 1.63567860743E-03 1.71919223377E-03 1.80695533389E-03 1.89918290575E-03 1.99610073091E-03 2.09794587862E-03 2.20496729398E-03 2.31742634585E-03 2.43559746992E-03 2.55976878137E-03 2.69024276119E-03 2.82733694506E-03 2.97138466869E-03 3.12273581952E-03 3.28175765482E-03 3.44883564386E-03 3.62437431845E-03 3.80879824214E-03 4.00255292136E-03 4.20610585368E-03 4.41994754653E-03 4.64459263371E-03 4.88058103772E-03 5.12847911796E-03 5.38888100131E-03 5.66240980829E-03 5.94971909500E-03 6.25149420787E-03 6.56845384224E-03 6.90135153416E-03 7.25097730256E-03 7.61815934935E-03 8.00376579386E-03 8.40870649985E-03 8.83393502485E-03 9.28045052968E-03 9.74929991154E-03 1.02415799222E-02 1.07584393733E-02 1.13010815112E-02 1.18707663685E-02 1.24688132857E-02 1.30966035110E-02 1.37555828695E-02 1.44472645390E-02 1.51732319772E-02 1.59351418239E-02 1.67347270661E-02 1.75738001552E-02 1.84542563470E-02 1.93780770346E-02 2.03473332853E-02 2.13641894365E-02 2.24309067183E-02 2.35498471656E-02 2.47234774003E-02 2.59543726854E-02 2.72452209678E-02 2.85988270772E-02 3.00181169185E-02 3.15061418654E-02 3.30660830704E-02 3.47012559926E-02 3.64151148032E-02 3.82112570383E-02 4.00934280311E-02 4.20655255571E-02 4.41316044296E-02 4.62958809047E-02 4.85627373118E-02 5.09367263823E-02 5.34225756291E-02 5.60251914429E-02 5.87496632846E-02 6.16012673297E-02 6.45854702688E-02 6.77079324606E-02 7.09745110439E-02 7.43912625073E-02 7.79644448972E-02 8.17005194611E-02 8.56061518025E-02 8.96882123434E-02 9.39537760464E-02 9.84101213829E-02 1.03064728349E-01 1.07925275479E-01 1.12999635727E-01 1.18295871184E-01 1.23822226274E-01 1.29587119590E-01 1.35599133987E-01 1.41867004893E-01 1.48399606593E-01 1.55205936382E-01 1.62295096379E-01 1.69676272613E-01 1.77358711643E-01 1.85351693722E-01 1.93664503141E-01 2.02306394669E-01 2.11286556610E-01 2.20614069280E-01 2.30297859633E-01 2.40346650896E-01 2.50768907265E-01 2.61572773382E-01 2.72766008035E-01 2.84355911938E-01 2.96349249092E-01 3.08752161464E-01 3.21570076614E-01 3.34807607853E-01 3.48468446565E-01 3.62555246606E-01 3.77069499972E-01 3.92011403970E-01 4.07379719078E-01 4.23171617785E-01 4.39382523633E-01 4.56005940843E-01 4.73033273911E-01 4.90453637629E-01 5.08253657113E-01 5.26417258426E-01 5.44925449614E-01 5.63756092935E-01 5.82883668545E-01 6.02279030325E-01 6.21909155097E-01 6.41736885598E-01 6.61720669344E-01 6.81814294213E-01 7.01966623284E-01 7.22121330248E-01 7.42216638791E-01 7.62185068104E-01 7.81953188071E-01 8.01441387650E-01 8.20563660883E-01 8.39227414516E-01 8.57333303022E-01 8.74775096141E-01 8.91439585150E-01 9.07206535041E-01 9.21948689005E-01 9.35531834114E-01 9.47814935665E-01 9.58650349711E-01 9.67884122996E-01 9.75356390259E-01 9.80901878912E-01 9.84350532286E-01 9.85528261484E-01 9.84257837302E-01 9.80359932538E-01 9.73654325460E-01 9.63961274108E-01 9.51103070907E-01 9.34905785274E-01 9.15201201224E-01 8.91828954841E-01 8.64638873678E-01 8.33493518921E-01 7.98270925930E-01 7.58867536826E-01 7.15201313066E-01 6.67215011515E-01 6.14879601753E-01 5.58197795406E-01 4.97207652238E-01 4.31986218262E-01 3.62653144171E-01 2.89374222097E-01 2.12364768931E-01 1.31892774714E-01 4.82817223636E-02 -3.80870245873E-02 -1.26772382694E-01 -2.17272384012E-01 -3.09023825284E-01 -4.01402878774E-01 -4.93726824373E-01 -5.85257069743E-01 -6.75203632926E-01 -7.62731266839E-01 -8.46967407150E-01 -9.27012124370E-01 -1.00195025574E+00 -1.07086588412E+00 -1.13285931494E+00 -1.18706668268E+00 -1.23268228872E+00 -1.26898373812E+00 -1.29535989615E+00 -1.31134163459E+00 -1.31663527333E+00 -1.31115855718E+00 -1.29507893277E+00 -1.26885382525E+00 -1.23327255665E+00 -1.18949952936E+00 -1.13911833466E+00 -1.08417659332E+00 -1.02723165036E+00 -9.71397831954E-01 -9.24596092497E-01 -8.73763847563E-01 -8.20007553704E-01 -7.62845036916E-01 -7.01411036379E-01 -6.34573153947E-01 -5.60809969593E-01 -4.78703455828E-01 -3.87496629449E-01 -2.88078523900E-01 -1.84641898038E-01 -8.71827589098E-02 -1.66595609049E-02 1.08187436779E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 1.46367802479E+00 1 2 2.30594656273E+00 2 2 -1.95332121164E+00 3 3 9.17666280915E+00 3 4 7.60961271377E+00 4 4 8.34902808715E+00 5 5 3.87688054512E+01 5 6 1.74753908705E+01 6 6 8.43374295340E+00 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)) -4.99421948361E-01 Q_int 0.00000000000E+00 -1.21814169349E-12 -4.95480080843E-12 -1.13369758971E-11 -2.04966698422E-11 -3.25710712381E-11 -4.77027421189E-11 -6.60398122490E-11 -8.77361802047E-11 -1.12951721479E-10 -1.41852503850E-10 -1.74611010267E-10 -2.11406369506E-10 -2.52424594871E-10 -2.97858831203E-10 -3.47909610501E-10 -4.02785116432E-10 -4.62701458054E-10 -5.27882953045E-10 -5.98562420790E-10 -6.74981485647E-10 -7.57390890740E-10 -8.46050822661E-10 -9.41231247420E-10 -1.04321225807E-09 -1.15228443437E-09 -1.26874921491E-09 -1.39291928218E-09 -1.52511896088E-09 -1.66568463012E-09 -1.81496514982E-09 -1.97332230189E-09 -2.14113124670E-09 -2.31878099522E-09 -2.50667489763E-09 -2.70523114871E-09 -2.91488331069E-09 -3.13608085422E-09 -3.36928971794E-09 -3.61499288738E-09 -3.87369099388E-09 -4.14590293409E-09 -4.43216651086E-09 -4.73303909624E-09 -5.04909831731E-09 -5.38094276560E-09 -5.72919273100E-09 -6.09449096089E-09 -6.47750344543E-09 -6.87892022986E-09 -7.29945625474E-09 -7.73985222509E-09 -8.20087550941E-09 -8.68332106964E-09 -9.18801242304E-09 -9.71580263710E-09 -1.02675753587E-08 -1.08442458787E-08 -1.14467622325E-08 -1.20761063395E-08 -1.27332951806E-08 -1.34193820165E-08 -1.41354576480E-08 -1.48826517193E-08 -1.56621340659E-08 -1.64751161089E-08 -1.73228522974E-08 -1.82066415993E-08 -1.91278290445E-08 -2.00878073200E-08 -2.10880184202E-08 -2.21299553534E-08 -2.32151639068E-08 -2.43452444718E-08 -2.55218539326E-08 -2.67467076181E-08 -2.80215813214E-08 -2.93483133888E-08 -3.07288068792E-08 -3.21650317979E-08 -3.36590274072E-08 -3.52129046154E-08 -3.68288484475E-08 -3.85091206009E-08 -4.02560620879E-08 -4.20720959684E-08 -4.39597301770E-08 -4.59215604453E-08 -4.79602733249E-08 -5.00786493136E-08 -5.22795660880E-08 -5.45660018467E-08 -5.69410387677E-08 -5.94078665840E-08 -6.19697862803E-08 -6.46302139175E-08 -6.73926845862E-08 -7.02608564958E-08 -7.32385152032E-08 -7.63295779856E-08 -7.95380983621E-08 -8.28682707704E-08 -8.63244354019E-08 -8.99110832029E-08 -9.36328610451E-08 -9.74945770732E-08 -1.01501206235E-07 -1.05657895998E-07 -1.09969972265E-07 -1.14442945486E-07 -1.19082516984E-07 -1.23894585490E-07 -1.28885253908E-07 -1.34060836303E-07 -1.39427865133E-07 -1.44993098723E-07 -1.50763528999E-07 -1.56746389478E-07 -1.62949163538E-07 -1.69379592960E-07 -1.76045686774E-07 -1.82955730392E-07 -1.90118295062E-07 -1.97542247641E-07 -2.05236760699E-07 -2.13211322965E-07 -2.21475750140E-07 -2.30040196059E-07 -2.38915164251E-07 -2.48111519884E-07 -2.57640502113E-07 -2.67513736857E-07 -2.77743250002E-07 -2.88341481060E-07 -2.99321297291E-07 -3.10696008298E-07 -3.22479381134E-07 -3.34685655904E-07 -3.47329561914E-07 -3.60426334357E-07 -3.73991731576E-07 -3.88042052908E-07 -4.02594157134E-07 -4.17665481563E-07 -4.33274061757E-07 -4.49438551932E-07 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