quantum-espresso-data 5.1+dfsg-3 / usr / share / espresso / pseudo / H.pbe-rrkjus.UPF

<PP_INFO>
Generated using Andrea Dal Corso code (rrkj3)
Author: Andrea Dal Corso   Generation date: unknown
Info:   H LDA 1s1 RRKJ3 US
    0        The Pseudo was generated with a Non-Relativistic Calculation
  1.10000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
1S  1  0  1.00      1.10000000000      1.20000000000      0.00000000000
1S  1  0  0.00      1.10000000000      1.20000000000      0.00000000000
2P  2  1  0.00      1.10000000000      1.10000000000      0.00000000000
</PP_INFO>


<PP_HEADER>
   0                   Version Number
  H                    Element
   US                  Ultrasoft pseudopotential
    F                  Nonlinear Core Correction
 SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
    1.00000000000      Z valence
   -0.61916649298      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    1                  Max angular momentum component
 1061                  Number of points in mesh
    1    2             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       1S  0  1.00
</PP_HEADER>


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  9.37741793663E+01  9.33269014885E+01  9.28470743905E+01  9.23341678464E+01
  9.17876723341E+01  9.12070914047E+01  9.05919494003E+01  8.99417959165E+01
  8.92562043548E+01  8.85347715081E+01  8.77771229052E+01  8.69829200539E+01
  8.61518526645E+01  8.52836495281E+01  8.43780790544E+01  8.34349496605E+01
  8.24541164334E+01  8.14354781774E+01  8.03789941529E+01  7.92846668931E+01
  7.81525637819E+01  7.69828094310E+01  7.57755964383E+01  7.45311871277E+01
  7.32499093845E+01  7.19321755099E+01  7.05784717741E+01  6.91893726426E+01
  6.77655361090E+01  6.63077217535E+01  6.48167734215E+01  6.32936461159E+01
  6.17393948541E+01  6.01551873058E+01  5.85422995842E+01  5.69021342684E+01
  5.52362079034E+01  5.35461691646E+01  5.18337927512E+01  5.01009911567E+01
  4.83498157627E+01  4.65824554497E+01  4.48012478182E+01  4.30086787316E+01
  4.12073823222E+01  3.94001514580E+01  3.75899304899E+01  3.57798213502E+01
  3.39730889580E+01  3.21731502330E+01  3.03835903380E+01  2.86081444186E+01
  2.68507115717E+01  2.51153421207E+01  2.34062370394E+01  2.17277482284E+01
  2.00843681109E+01  1.84807238095E+01  1.69215711318E+01  1.54117844491E+01
  1.39563466819E+01  1.25603356109E+01  1.12289092070E+01  9.96729523852E+00
  8.78076430106E+00  7.67461791215E+00  6.65416278981E+00  5.72468683474E+00
  4.89143084988E+00  4.15956009657E+00  3.53413442424E+00  3.02006604538E+00
  2.62208903344E+00  2.34471479195E+00  2.19218648837E+00  2.16843127494E+00
  2.27701460682E+00  2.52107837368E+00  2.90328801601E+00  3.42577099453E+00
  4.09005199510E+00  4.89698373614E+00  5.84667967990E+00  6.93843878648E+00
  8.17066756296E+00  9.54080471617E+00  1.10452381694E+01  1.26792239955E+01
  1.44368029698E+01  1.63107158785E+01  1.82923229842E+01  2.03715197274E+01
  2.25366587309E+01  2.47744751149E+01  2.70700122749E+01  2.94065614878E+01
  3.17656045451E+01  3.41267680900E+01  3.64677914029E+01  3.87645094494E+01
  4.09908511525E+01  4.31188605790E+01  4.51187449723E+01  4.69589439752E+01
  4.86062372648E+01  5.00258854264E+01  5.11818074301E+01  5.20368131838E+01
  5.25528756358E+01  5.26914656407E+01  5.24139437774E+01  5.16820206030E+01
  5.04582872016E+01  4.87068219183E+01  4.63938787032E+01  4.34886597471E+01
  3.99641789934E+01  3.57982072033E+01  3.09743194668E+01  2.54830163514E+01
  1.93229341798E+01  1.25021289817E+01  5.03941277697E+00 -3.03426602873E+00
 -1.16744300044E+01 -2.08217069923E+01 -3.04005291182E+01 -4.03179624979E+01
 -5.04627384450E+01 -6.07045780540E+01 -7.08939248000E+01 -8.08622301769E+01
 -9.04229492259E+01 -9.93734726686E+01 -1.07498226669E+02 -1.14573251140E+02
 -1.20372611522E+02 -1.24677069628E+02 -1.27285526158E+02 -1.28029829366E+02
 -1.26793669137E+02 -1.23536388330E+02 -1.18322701019E+02 -1.11280086984E+02
 -1.02331253145E+02 -9.13296399112E+01 -7.81233050403E+01 -6.25504652418E+01
 -4.44835616164E+01 -2.34005101686E+01 -2.56702845870E+00  2.55461683120E-01
 -2.54225932365E-02  2.52992651484E-03 -2.51782586737E-04  2.50825530197E-05
 -2.53156209926E-06  2.45317629639E-07 -2.03028963340E-08  2.99640281602E-10
  1.51253894431E-08
  </PP_BETA>
  <PP_DIJ>
    3                  Number of nonzero Dij
    1    1 -4.21433600343E-02
    1    2 -3.00168022536E-02
    2    2 -2.08411904985E-02
  </PP_DIJ>
  <PP_QIJ>
    0     nqf. If not zero, Qij's inside rinner are computed using qfcoef's
    1    1    0        i  j  (l(j))
  1.86345478544E-02    Q_int
  3.57843450182E-06  3.65072134542E-06  3.72446838509E-06  3.79970511488E-06
  3.87646162450E-06  3.95476861131E-06  4.03465739268E-06  4.11615991842E-06
  4.19930878360E-06  4.28413724153E-06  4.37067921713E-06  4.45896932039E-06
  4.54904286029E-06  4.64093585884E-06  4.73468506554E-06  4.83032797200E-06
  4.92790282697E-06  5.02744865162E-06  5.12900525510E-06  5.23261325049E-06
  5.33831407101E-06  5.44614998654E-06  5.55616412059E-06  5.66840046745E-06
  5.78290390983E-06  5.89972023673E-06  6.01889616179E-06  6.14047934193E-06
  6.26451839639E-06  6.39106292615E-06  6.52016353375E-06  6.65187184349E-06
  6.78624052209E-06  6.92332329969E-06  7.06317499133E-06  7.20585151882E-06
  7.35140993313E-06  7.49990843712E-06  7.65140640882E-06  7.80596442513E-06
  7.96364428601E-06  8.12450903917E-06  8.28862300527E-06  8.45605180354E-06
  8.62686237804E-06  8.80112302439E-06  8.97890341700E-06  9.16027463692E-06
  9.34530920022E-06  9.53408108693E-06  9.72666577057E-06  9.92314024831E-06
  1.01235830717E-05  1.03280743779E-05  1.05366959219E-05  1.07495311091E-05
  1.09666650283E-05  1.11881844861E-05  1.14141780413E-05  1.16447360401E-05
  1.18799506526E-05  1.21199159091E-05  1.23647277380E-05  1.26144840037E-05
  1.28692845460E-05  1.31292312198E-05  1.33944279357E-05  1.36649807012E-05
  1.39409976638E-05  1.42225891530E-05  1.45098677252E-05  1.48029482084E-05
  1.51019477475E-05  1.54069858518E-05  1.57181844420E-05  1.60356678989E-05
  1.63595631136E-05  1.66899995373E-05  1.70271092333E-05  1.73710269295E-05
  1.77218900724E-05  1.80798388815E-05  1.84450164053E-05  1.88175685784E-05
  1.91976442797E-05  1.95853953915E-05  1.99809768602E-05  2.03845467577E-05
  2.07962663449E-05  2.12163001356E-05  2.16448159619E-05  2.20819850414E-05
  2.25279820450E-05  2.29829851669E-05  2.34471761949E-05  2.39207405834E-05
  2.44038675268E-05  2.48967500351E-05  2.53995850105E-05  2.59125733259E-05
  2.64359199044E-05  2.69698338017E-05  2.75145282882E-05  2.80702209349E-05
  2.86371336988E-05  2.92154930122E-05  2.98055298721E-05  3.04074799322E-05
  3.10215835967E-05  3.16480861155E-05  3.22872376822E-05  3.29392935331E-05
  3.36045140486E-05  3.42831648569E-05  3.49755169394E-05  3.56818467382E-05
  3.64024362659E-05  3.71375732177E-05  3.78875510855E-05  3.86526692744E-05
  3.94332332215E-05  4.02295545170E-05  4.10419510282E-05  4.18707470250E-05
  4.27162733088E-05  4.35788673439E-05  4.44588733906E-05  4.53566426424E-05
  4.62725333647E-05  4.72069110370E-05  4.81601484974E-05  4.91326260905E-05
  5.01247318179E-05  5.11368614918E-05  5.21694188917E-05  5.32228159242E-05
  5.42974727860E-05  5.53938181298E-05  5.65122892343E-05  5.76533321767E-05
  5.88174020090E-05  6.00049629383E-05  6.12164885096E-05  6.24524617932E-05
  6.37133755751E-05  6.49997325522E-05  6.63120455300E-05  6.76508376250E-05
  6.90166424717E-05  7.04100044321E-05  7.18314788109E-05  7.32816320744E-05
  7.47610420730E-05  7.62702982696E-05  7.78100019712E-05  7.93807665656E-05
  8.09832177630E-05  8.26179938418E-05  8.42857458998E-05  8.59871381100E-05
  8.77228479816E-05  8.94935666262E-05  9.12999990289E-05  9.31428643253E-05
  9.50228960833E-05  9.69408425912E-05  9.88974671506E-05  1.00893548376E-04
  1.02929880499E-04  1.05007273680E-04  1.07126554325E-04  1.09288565409E-04
  1.11494166805E-04  1.13744235621E-04  1.16039666542E-04  1.18381372178E-04
  1.20770283423E-04  1.23207349818E-04  1.25693539916E-04  1.28229841666E-04
  1.30817262794E-04  1.33456831197E-04  1.36149595339E-04  1.38896624665E-04
  1.41699010011E-04  1.44557864031E-04  1.47474321624E-04  1.50449540382E-04
  1.53484701031E-04  1.56581007893E-04  1.59739689349E-04  1.62961998317E-04
  1.66249212735E-04  1.69602636053E-04  1.73023597739E-04  1.76513453791E-04
  1.80073587257E-04  1.83705408772E-04  1.87410357096E-04  1.91189899671E-04
  1.95045533183E-04  1.98978784137E-04  2.02991209443E-04  2.07084397010E-04
  2.11259966357E-04  2.15519569231E-04  2.19864890238E-04  2.24297647488E-04
  2.28819593246E-04  2.33432514606E-04  2.38138234165E-04  2.42938610719E-04
  2.47835539969E-04  2.52830955242E-04  2.57926828218E-04  2.63125169684E-04
  2.68428030288E-04  2.73837501317E-04  2.79355715484E-04  2.84984847734E-04
  2.90727116060E-04  2.96584782338E-04  3.02560153175E-04  3.08655580774E-04
  3.14873463815E-04  3.21216248351E-04  3.27686428720E-04  3.34286548478E-04
  3.41019201339E-04  3.47887032148E-04  3.54892737853E-04  3.62039068511E-04
  3.69328828300E-04  3.76764876557E-04  3.84350128833E-04  3.92087557960E-04
  3.99980195148E-04  4.08031131097E-04  4.16243517122E-04  4.24620566309E-04
  4.33165554683E-04  4.41881822404E-04  4.50772774971E-04  4.59841884468E-04
  4.69092690805E-04  4.78528803008E-04  4.88153900508E-04  4.97971734466E-04
  5.07986129117E-04  5.18200983136E-04  5.28620271029E-04  5.39248044541E-04
  5.50088434101E-04  5.61145650276E-04  5.72423985262E-04  5.83927814388E-04
  5.95661597657E-04  6.07629881301E-04  6.19837299370E-04  6.32288575342E-04
  6.44988523759E-04  6.57942051892E-04  6.71154161431E-04  6.84629950202E-04
  6.98374613909E-04  7.12393447907E-04  7.26691848999E-04  7.41275317264E-04
  7.56149457910E-04  7.71319983155E-04  7.86792714140E-04  8.02573582869E-04
  8.18668634171E-04  8.35084027705E-04  8.51826039978E-04  8.68901066404E-04
  8.86315623389E-04  9.04076350441E-04  9.22190012315E-04  9.40663501184E-04
  9.59503838845E-04  9.78718178944E-04  9.98313809243E-04  1.01829815391E-03
  1.03867877583E-03  1.05946337897E-03  1.08065981076E-03  1.10227606448E-03
  1.12432028170E-03  1.14680075479E-03  1.16972592935E-03  1.19310440679E-03
  1.21694494684E-03  1.24125647016E-03  1.26604806094E-03  1.29132896953E-03
  1.31710861509E-03  1.34339658830E-03  1.37020265408E-03  1.39753675428E-03
  1.42540901049E-03  1.45382972683E-03  1.48280939270E-03  1.51235868570E-03
  1.54248847439E-03  1.57320982124E-03  1.60453398547E-03  1.63647242599E-03
  1.66903680431E-03  1.70223898748E-03  1.73609105107E-03  1.77060528212E-03
  1.80579418211E-03  1.84167046998E-03  1.87824708511E-03  1.91553719031E-03
  1.95355417486E-03  1.99231165750E-03  2.03182348943E-03  2.07210375732E-03
  2.11316678636E-03  2.15502714317E-03  2.19769963884E-03  2.24119933188E-03
  2.28554153120E-03  2.33074179899E-03  2.37681595368E-03  2.42378007281E-03
  2.47165049587E-03  2.52044382713E-03  2.57017693842E-03  2.62086697188E-03
  2.67253134262E-03  2.72518774138E-03  2.77885413713E-03  2.83354877955E-03
  2.88929020150E-03  2.94609722141E-03  3.00398894556E-03  3.06298477030E-03
  3.12310438419E-03  3.18436776997E-03  3.24679520655E-03  3.31040727073E-03
  3.37522483894E-03  3.44126908879E-03  3.50856150042E-03  3.57712385785E-03
  3.64697825002E-03  3.71814707176E-03  3.79065302457E-03  3.86451911718E-03
  3.93976866591E-03  4.01642529493E-03  4.09451293609E-03  4.17405582877E-03
  4.25507851924E-03  4.33760585995E-03  4.42166300847E-03  4.50727542611E-03
  4.59446887630E-03  4.68326942264E-03  4.77370342659E-03  4.86579754482E-03
  4.95957872624E-03  5.05507420854E-03  5.15231151447E-03  5.25131844756E-03
  5.35212308750E-03  5.45475378497E-03  5.55923915611E-03  5.66560807631E-03
  5.77388967367E-03  5.88411332172E-03  5.99630863173E-03  6.11050544427E-03
  6.22673382027E-03  6.34502403135E-03  6.46540654948E-03  6.58791203596E-03
  6.71257132964E-03  6.83941543434E-03  6.96847550558E-03  7.09978283630E-03
  7.23336884191E-03  7.36926504429E-03  7.50750305493E-03  7.64811455710E-03
  7.79113128699E-03  7.93658501382E-03  8.08450751883E-03  8.23493057326E-03
  8.38788591501E-03  8.54340522424E-03  8.70152009760E-03  8.86226202129E-03
  9.02566234269E-03  9.19175224065E-03  9.36056269438E-03  9.53212445079E-03
  9.70646799041E-03  9.88362349164E-03  1.00636207935E-02  1.02464893565E-02
  1.04322582221E-02  1.06209559702E-02  1.08126106745E-02  1.10072498570E-02
  1.12049004392E-02  1.14055886923E-02  1.16093401849E-02  1.18161797293E-02
  1.20261313241E-02  1.22392180966E-02  1.24554622414E-02  1.26748849575E-02
  1.28975063824E-02  1.31233455244E-02  1.33524201925E-02  1.35847469225E-02
  1.38203409025E-02  1.40592158941E-02  1.43013841517E-02  1.45468563388E-02
  1.47956414420E-02  1.50477466815E-02  1.53031774191E-02  1.55619370635E-02
  1.58240269721E-02  1.60894463506E-02  1.63581921486E-02  1.66302589533E-02
  1.69056388795E-02  1.71843214564E-02  1.74662935117E-02  1.77515390526E-02
  1.80400391436E-02  1.83317717812E-02  1.86267117658E-02  1.89248305698E-02
  1.92260962041E-02  1.95304730802E-02  1.98379218700E-02  2.01483993632E-02
  2.04618583207E-02  2.07782473267E-02  2.10975106370E-02  2.14195880255E-02
  2.17444146280E-02  2.20719207838E-02  2.24020318750E-02  2.27346681646E-02
  2.30697446315E-02  2.34071708051E-02  2.37468505980E-02  2.40886821380E-02
  2.44325575983E-02  2.47783630283E-02  2.51259781836E-02  2.54752763555E-02
  2.58261242020E-02  2.61783815790E-02  2.65319013722E-02  2.68865293318E-02
  2.72421039083E-02  2.75984560913E-02  2.79554092511E-02  2.83127789846E-02
  2.86703729650E-02  2.90279907961E-02  2.93854238730E-02  2.97424552478E-02
  3.00988595041E-02  3.04544026371E-02  3.08088419439E-02  3.11619259226E-02
  3.15133941816E-02  3.18629773604E-02  3.22103970623E-02  3.25553658006E-02
  3.28975869590E-02  3.32367547669E-02  3.35725542921E-02  3.39046614503E-02
  3.42327430334E-02  3.45564567590E-02  3.48754513399E-02  3.51893665769E-02
  3.54978334759E-02  3.58004743900E-02  3.60969031881E-02  3.63867254528E-02
  3.66695387067E-02  3.69449326707E-02  3.72124895543E-02  3.74717843807E-02
  3.77223853467E-02  3.79638542200E-02  3.81957467753E-02  3.84176132694E-02
  3.86289989589E-02  3.88294446599E-02  3.90184873516E-02  3.91956608263E-02
  3.93604963852E-02  3.95125235823E-02  3.96512710170E-02  3.97762671769E-02
  3.98870413314E-02  3.99831244763E-02  4.00640503306E-02  4.01293563867E-02
  4.01785850123E-02  4.02112846058E-02  4.02270108046E-02  4.02253277458E-02
  4.02058093790E-02  4.01680408297E-02  4.01116198138E-02  4.00361580995E-02
  3.99412830174E-02  3.98266390142E-02  3.96918892501E-02  3.95367172353E-02
  3.93608285030E-02  3.91639523154E-02  3.89458433992E-02  3.87062837049E-02
  3.84450841855E-02  3.81620865904E-02  3.78571652662E-02  3.75302289598E-02
  3.71812226167E-02  3.68101291659E-02  3.64169712843E-02  3.60018131321E-02
  3.55647620497E-02  3.51059702060E-02  3.46256361894E-02  3.41240065292E-02
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  3.13085814492E-02  3.06872087682E-02  3.00477164528E-02  2.93907771632E-02
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</PP_NONLOCAL>


<PP_PSWFC>
1S    0  1.00          Wavefunction
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  2.16415863838E-05  1.88875403008E-05  1.64593686487E-05  1.43218375385E-05
  1.24430965080E-05  1.07944055725E-05  9.34987821941E-06  8.08624012296E-06
  6.98260326137E-06  6.02025504043E-06  5.18246196030E-06  4.45428730808E-06
  3.82242231470E-06  3.27503018166E-06  2.80160235878E-06  2.39282643485E-06
  2.04046166051E-06  1.73720284055E-06  1.47662540953E-06  1.25308577744E-06
  1.06163393408E-06  8.97935434602E-07  7.58201226504E-07  6.39124643058E-07
  5.37824933152E-07  4.51796741474E-07  3.78864994798E-07  3.17144690237E-07
  2.65005119518E-07  2.21038099609E-07  1.84029814407E-07  1.52935904612E-07
  1.26859473464E-07  1.05031704658E-07  8.67948155918E-08  7.15870941107E-08
  5.89297902117E-08  4.84156557693E-08  3.96989453499E-08  3.24867096282E-08
  2.65312299067E-08  2.16234578231E-08  1.75873385976E-08  1.42749091986E-08
  1.15620746602E-08  9.34497655273E-09  7.53687735788E-09  6.06549330435E-09
  4.87071615266E-09  3.90267154287E-09  3.12006790278E-09  2.48879561903E-09
  1.98074125695E-09  1.57278613326E-09  1.24596255107E-09  9.84744546537E-10
  7.76453118492E-10  6.10758656107E-10  4.79265686595E-10  3.75167168874E-10
  2.92957394255E-10  2.28194151040E-10  1.77302193839E-10  1.37411255322E-10
  1.06222870317E-10  8.19011698488E-11  6.29835639527E-11  4.83078830210E-11
  3.69531025034E-11  2.81912476684E-11  2.14484751972E-11  1.62736665393E-11
  1.23131529670E-11  9.29043175264E-12  6.98993354586E-12  5.24406863060E-12
  3.92291931984E-12  2.92606163165E-12  2.17609531083E-12  1.61354041028E-12
  1.19282375546E-12  8.79132006562E-13  6.45951677160E-13  4.73152031752E-13
  3.45495669992E-13  2.51484992002E-13  1.82471611275E-13  1.31970961284E-13
  9.51365109095E-14  6.83577268703E-14  4.89536638997E-14  3.49402080783E-14
  2.48538585125E-14  1.76187629398E-14  1.24467313609E-14  8.76230651847E-15
  6.14680652369E-15  4.29668212844E-15  2.99263627118E-15  2.07680616925E-15
  1.43596366068E-15  9.89191472489E-16  6.78876105561E-16  4.64149172846E-16
  3.16129502557E-16  2.14484637756E-16  1.44955345617E-16  9.75803025176E-17
  6.54278731831E-17  4.36937022175E-17  2.90611510078E-17  1.92498383998E-17
  1.26982518239E-17  8.34152619672E-18  5.45649737827E-18  3.55411417459E-18
  2.30504856719E-18  1.48847896099E-18  9.56979278591E-19  6.12553553801E-19
  3.90349658001E-19  2.47640507331E-19  1.56402374877E-19  9.83385679638E-20
  6.15579439658E-20  3.83681556987E-20  2.38163189356E-20  1.47284786115E-20
  9.08038004786E-21  5.58724563444E-21  3.43762641861E-21  2.10453836645E-21
  1.28194835020E-21
</PP_RHOATOM>