quantum-espresso-data 6.0-3 / usr / share / espresso / pseudo / C.pbe-van_bm.UPF

<PP_INFO>
Generated using Vanderbilt code, version   7  3  4                              
Author: Bernd Meyer   Generation date:   11    2 2003
Automatically converted from original format                                    
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.00000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
2S  2  0  2.00     10.00000000000      1.10000000000     -1.00978244769
2P  2  1  2.00     10.00000000000      1.10000000000     -0.38870429969
</PP_INFO>


<PP_HEADER>
   0                   Version Number
   C                   Element
   US                  Ultrasoft pseudopotential
    F                  Nonlinear Core Correction
 SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    4.00000000000      Z valence
  -10.72515811861      Total energy
 25.000000 100.0000000 Suggested cutoff for wfc and rho
    1                  Max angular momentum component
  721                  Number of points in mesh
    2    4             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       2S  0  2.00
                       2P  1  2.00
</PP_HEADER>


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 -1.48505407932E+00 -1.50095767593E+00 -1.51554186547E+00 -1.52870399889E+00
 -1.54033709942E+00 -1.55032907092E+00 -1.55856172197E+00 -1.56490958922E+00
 -1.56923857374E+00 -1.57140439483E+00 -1.57125090234E+00 -1.56860830124E+00
 -1.56329137798E+00 -1.55509784811E+00 -1.54380699944E+00 -1.52917883897E+00
 -1.51095403276E+00 -1.48885496500E+00 -1.46258833260E+00 -1.43184974162E+00
 -1.39633083372E+00 -1.35572952005E+00 -1.30976389874E+00 -1.25819042401E+00
 -1.20082678108E+00 -1.13757975524E+00 -1.06847808230E+00 -9.93709817623E-01
 -9.13663138511E-01 -8.28968670815E-01 -7.40540353080E-01 -6.49610645450E-01
 -5.57754426769E-01 -4.66894682826E-01 -3.79281916792E-01 -2.97439216075E-01
 -2.24066387977E-01 -1.61901454580E-01 -1.13547926766E-01 -8.12952415522E-02
 -6.68756160806E-02 -5.80319726346E-02 -4.85235418728E-02 -3.52330402640E-02
 -1.74871816540E-02 -2.35981150569E-03  2.14317838575E-04  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
  </PP_BETA>
  <PP_BETA>
    4    1             Beta    L
   491
  0.00000000000E+00 -1.08480093067E-09 -7.65218068047E-09 -1.10200910509E-08
 -1.65124742550E-08 -2.36961655690E-08 -3.27082525114E-08 -4.36326207266E-08
 -5.65654254849E-08 -7.16006829345E-08 -8.88425344329E-08 -1.08392250587E-07
 -1.30363444539E-07 -1.54864197568E-07 -1.82014367478E-07 -2.11938662846E-07
 -2.44760861411E-07 -2.80610711298E-07 -3.19633199085E-07 -3.61962460801E-07
 -4.07747805680E-07 -4.57147356058E-07 -5.10316106915E-07 -5.67419346136E-07
 -6.28628184985E-07 -6.94126640674E-07 -7.64090197524E-07 -8.38720344366E-07
 -9.18207090627E-07 -1.00276543154E-06 -1.09260635978E-06 -1.18794869453E-06
 -1.28903367509E-06 -1.39608510007E-06 -1.50937029941E-06 -1.62912968361E-06
 -1.75564179627E-06 -1.88918470537E-06 -2.03003782324E-06 -2.17850907058E-06
 -2.33489710900E-06 -2.49953507481E-06 -2.67274714161E-06 -2.85488539295E-06
 -3.04630348269E-06 -3.24736837445E-06 -3.45847214786E-06 -3.68002396038E-06
 -3.91240767281E-06 -4.15608372591E-06 -4.41147433747E-06 -4.67904980597E-06
 -4.95929710017E-06 -5.25269952487E-06 -5.55975582006E-06 -5.88104861220E-06
 -6.21706066712E-06 -6.56841501569E-06 -6.93569710616E-06 -7.31949992847E-06
 -7.72046600701E-06 -8.13927202088E-06 -8.57660224502E-06 -9.03310355997E-06
 -9.50960411866E-06 -1.00067953516E-05 -1.05254836249E-05 -1.10665014291E-05
 -1.16306722581E-05 -1.22188644391E-05 -1.28320106113E-05 -1.34710491954E-05
 -1.41369422773E-05 -1.48306627556E-05 -1.55533300245E-05 -1.63059799240E-05
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 -7.97766519306E-05 -8.30162151347E-05 -8.63773482448E-05 -8.98642836754E-05
 -9.34815695542E-05 -9.72339123668E-05 -1.01126051383E-04 -1.05163049990E-04
 -1.09350095765E-04 -1.13692461067E-04 -1.18195786202E-04 -1.22865734041E-04
 -1.27708237380E-04 -1.32729523724E-04 -1.37935883858E-04 -1.43333887282E-04
 -1.48930365910E-04 -1.54732416960E-04 -1.60747226447E-04 -1.66982461766E-04
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 -2.01747269752E-04 -2.09478685248E-04 -2.17491165643E-04 -2.25794734171E-04
 -2.34399653698E-04 -2.43316495868E-04 -2.52556319560E-04 -2.62130519525E-04
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 -1.00270669270E-03 -1.03895135553E-03 -1.07647224836E-03 -1.11531368125E-03
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 -1.33098396286E-03 -1.37876495365E-03 -1.42822112851E-03 -1.47941035247E-03
 -1.53239234381E-03 -1.58722889538E-03 -1.64398398471E-03 -1.70272361119E-03
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 -2.02866268033E-03 -2.10082741031E-03 -2.17550595200E-03 -2.25278457325E-03
 -2.33275220943E-03 -2.41550097012E-03 -2.50112592543E-03 -2.58972537152E-03
 -2.68140084136E-03 -2.77625737520E-03 -2.87440340741E-03 -2.97595096061E-03
 -3.08101587926E-03 -3.18971778087E-03 -3.30218024864E-03 -3.41853098111E-03
 -3.53890189548E-03 -3.66342913464E-03 -3.79225354163E-03 -3.92552038899E-03
 -4.06337978336E-03 -4.20598674691E-03 -4.35350130564E-03 -4.50608876463E-03
 -4.66391971567E-03 -4.82717039494E-03 -4.99602251750E-03 -5.17066396245E-03
 -5.35128830628E-03 -5.53809562114E-03 -5.73129216622E-03 -5.93109084289E-03
 -6.13771144574E-03 -6.35138033649E-03 -6.57233152652E-03 -6.80080597160E-03
 -7.03705232757E-03 -7.28132707213E-03 -7.53389446737E-03 -7.79502703500E-03
 -8.06500584132E-03 -8.34412018847E-03 -8.63266856822E-03 -8.93095830058E-03
 -9.23930605515E-03 -9.55803800256E-03 -9.88748996341E-03 -1.02280078832E-02
 -1.05799475866E-02 -1.09436757178E-02 -1.13195690871E-02 -1.17080158927E-02
 -1.21094148770E-02 -1.25241765958E-02 -1.29527227192E-02 -1.33954869909E-02
 -1.38529149281E-02 -1.43254643156E-02 -1.48136051010E-02 -1.53178201409E-02
 -1.58386045936E-02 -1.63764669466E-02 -1.69319283441E-02 -1.75055234669E-02
 -1.80978000016E-02 -1.87093193754E-02 -1.93406562979E-02 -1.99923991549E-02
 -2.06651499719E-02 -2.13595243888E-02 -2.20761516556E-02 -2.28156745977E-02
 -2.35787495155E-02 -2.43660462082E-02 -2.51782473635E-02 -2.60160490171E-02
 -2.68801595732E-02 -2.77713000321E-02 -2.86902033238E-02 -2.96376139125E-02
 -3.06142872666E-02 -3.16209892781E-02 -3.26584955959E-02 -3.37275907137E-02
 -3.48290673253E-02 -3.59637251158E-02 -3.71323695985E-02 -3.83358114256E-02
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 -7.30283225724E-02 -7.51848706053E-02 -7.73905223677E-02 -7.96452885665E-02
 -8.19490729592E-02 -8.43016622892E-02 -8.67027160099E-02 -8.91517541385E-02
 -9.16481457973E-02 -9.41910957878E-02 -9.67796309287E-02 -9.94125857519E-02
 -1.02088586462E-01 -1.04806034976E-01 -1.07563091247E-01 -1.10357655308E-01
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 -1.24798834310E-01 -1.27757188036E-01 -1.30729295339E-01 -1.33710183366E-01
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 -1.78103397873E-01 -1.79689490640E-01 -1.81060793746E-01 -1.82196167601E-01
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 -1.38993578733E-01 -1.30889853019E-01 -1.21929351388E-01 -1.12072345756E-01
 -1.01279592755E-01 -8.95126654708E-02 -7.67343256159E-02 -6.29089411661E-02
 -4.80029512009E-02 -3.19853808328E-02 -1.48284100039E-02  3.49200233545E-03
  2.29954355371E-02  4.36962641749E-02  6.56028533924E-02  8.87166909297E-02
  1.13031456261E-01  1.38532027040E-01  1.65193424849E-01  1.92979702579E-01
  2.21842779031E-01  2.51721225752E-01  2.82539015712E-01  3.14204243067E-01
  3.46607829627E-01  3.79622231612E-01  4.13100170252E-01  4.46873406754E-01
  4.80751592913E-01  5.14521228040E-01  5.47944762266E-01  5.80759888665E-01
  6.12679075157E-01  6.43389391602E-01  6.72552694358E-01  6.99806239687E-01
  7.24763798128E-01  7.47017356232E-01  7.66139490667E-01  7.81686509105E-01
  7.93202454546E-01  8.00224071754E-01  8.02286834265E-01  7.98932127514E-01
  7.89715675591E-01  7.74217287861E-01  7.52051983318E-01  7.22882525534E-01
  6.86433367734E-01  6.42505963702E-01  5.90995344174E-01  5.31907792428E-01
  4.65379366211E-01  3.91694915169E-01  3.11307125625E-01  2.24854986201E-01
  1.33180913628E-01  3.73456034975E-02 -6.13605233385E-02 -1.61410608320E-01
 -2.61040927092E-01 -3.58258502086E-01 -4.50858719034E-01 -5.36455079540E-01
 -6.12523344304E-01 -6.76462360278E-01 -7.25673790737E-01 -7.57662720911E-01
 -7.70160655202E-01 -7.61271662436E-01 -7.29641308727E-01 -6.74646430189E-01
 -5.96601653026E-01 -4.96975759364E-01 -3.78607415855E-01 -2.45905360449E-01
 -1.05012814809E-01  3.60902990527E-02  1.67580684109E-01  2.77921216311E-01
  3.54174535488E-01  3.82554436366E-01  3.49271950358E-01  2.41730848085E-01
  5.01162160420E-02 -2.30605677483E-01 -5.98305401225E-01 -1.04103586162E+00
 -1.53434355770E+00 -2.03898229493E+00 -2.49976372726E+00 -2.84671673271E+00
 -3.00036118149E+00 -2.88381537214E+00 -2.44521121055E+00 -1.69775121893E+00
 -7.80420357066E-01 -9.41253111710E-02  8.27019583695E-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
  </PP_BETA>
  <PP_DIJ>
    6                  Number of nonzero Dij
    1    1 -1.44171806816E+00
    1    2  6.75909299288E+00
    2    2 -7.47256743800E+00
    3    3  3.37063862240E+01
    3    4 -2.71058442752E+01
    4    4  2.15532698148E+01
  </PP_DIJ>
  <PP_QIJ>
    8     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    <PP_RINNER>
    1  8.00000000000E-01
    2  8.00000000000E-01
    3  8.00000000000E-01
    </PP_RINNER>
    1    1    0        i  j  (l(j))
 -6.12013833402E-01    Q_int
  0.00000000000E+00 -8.77389752088E-10 -3.56980638469E-09 -8.17033916555E-09
 -1.47758085139E-08 -2.34869035618E-08 -3.44083246107E-08 -4.76489306545E-08
 -6.33218921474E-08 -8.15448491984E-08 -1.02440075384E-07 -1.26134647373E-07
 -1.52760620573E-07 -1.82455210998E-07 -2.15360983587E-07 -2.51626047186E-07
 -2.91404256444E-07 -3.34855420843E-07 -3.82145521128E-07 -4.33446933384E-07
 -4.88938661040E-07 -5.48806575058E-07 -6.13243662615E-07 -6.82450284552E-07
 -7.56634441910E-07 -8.36012051870E-07 -9.20807233412E-07 -1.01125260305E-06
 -1.10758958097E-06 -1.21006870799E-06 -1.31894997358E-06 -1.43450315557E-06
 -1.55700817166E-06 -1.68675544339E-06 -1.82404627286E-06 -1.96919323270E-06
 -2.12252056973E-06 -2.28436462281E-06 -2.45507425535E-06 -2.63501130297E-06
 -2.82455103693E-06 -3.02408264375E-06 -3.23400972168E-06 -3.45475079457E-06
 -3.68673984372E-06 -3.93042685842E-06 -4.18627840567E-06 -4.45477821998E-06
 -4.73642781369E-06 -5.03174710874E-06 -5.34127509048E-06 -5.66557048436E-06
 -6.00521245632E-06 -6.36080133762E-06 -6.73295937503E-06 -7.12233150720E-06
 -7.52958616819E-06 -7.95541611903E-06 -8.40053930836E-06 -8.86569976304E-06
 -9.35166850993E-06 -9.85924452976E-06 -1.03892557443E-05 -1.09425600381E-05
 -1.15200463155E-05 -1.21226355950E-05 -1.27512821410E-05 -1.34069746364E-05
 -1.40907373940E-05 -1.48036316123E-05 -1.55467566731E-05 -1.63212514859E-05
 -1.71282958779E-05 -1.79691120331E-05 -1.88449659811E-05 -1.97571691380E-05
 -2.07070799009E-05 -2.16961052974E-05 -2.27257026932E-05 -2.37973815584E-05
 -2.49127052958E-05 -2.60732931323E-05 -2.72808220762E-05 -2.85370289429E-05
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 -4.23524027824E-05 -4.42056678655E-05 -4.61313179311E-05 -4.81319936873E-05
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 -8.23550590342E-05 -8.57422100985E-05 -8.92572728150E-05 -9.29048472514E-05
 -9.66896952961E-05 -1.00616746291E-04 -1.04691102857E-04 -1.08918046926E-04
 -1.13303045976E-04 -1.17851759483E-04 -1.22570045601E-04 -1.27463968068E-04
 -1.32539803351E-04 -1.37804048042E-04 -1.43263426504E-04 -1.48924898788E-04
 -1.54795668817E-04 -1.60883192859E-04 -1.67195188288E-04 -1.73739642651E-04
 -1.80524823045E-04 -1.87559285824E-04 -1.94851886630E-04 -2.02411790787E-04
 -2.10248484037E-04 -2.18371783659E-04 -2.26791849965E-04 -2.35519198195E-04
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2P    1  2.00          Wavefunction
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  1.36719862253E-02  1.41371990827E-02  1.46179262311E-02  1.51146660827E-02
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