Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 27 2 2007 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 1.00000000000 2.00000000000 -3.00603537832 4P 4 1 6.00 1.00000000000 1.80000000000 -1.67742677681 5S 5 0 2.00 1.00000000000 2.00000000000 -0.25916776309 0 Version Number st Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -61.43608961306 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 5S 0 2.00 0.00000000000E+00 1.11502129158E-06 2.24910231600E-06 3.40256887279E-06 4.57575233058E-06 5.76898972226E-06 6.98262384186E-06 8.21700334297E-06 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4.01660518009E-03 1.34276638404E-02 2.36791147219E-02 3.48011432314E-02 4.68207158804E-02 5.97608186687E-02 7.36396176737E-02 8.84695410934E-02 1.04256282365E-01 1.20997725521E-01 1.38682797199E-01 1.57290248908E-01 1.76787380663E-01 1.97128714817E-01 2.18254638184E-01 2.40090030125E-01 2.62542903370E-01 2.85503086028E-01 3.08840984438E-01 3.32406467156E-01 3.56027924965E-01 3.79511563460E-01 4.02640997903E-01 4.25177226397E-01 4.46859066132E-01 4.67404147384E-01 4.86510564955E-01 5.03859295512E-01 5.19117490397E-01 5.31942756662E-01 5.41988535335E-01 5.48910674688E-01 5.52375286987E-01 5.52067943831E-01 5.47704240558E-01 5.39041702375E-01 5.25892950737E-01 5.08139959583E-01 4.85749137105E-01 4.58786837917E-01 4.27434769218E-01 3.92004573981E-01 3.52950681010E-01 3.10880283332E-01 2.66559071439E-01 2.20911088053E-01 1.75010831628E-01 1.30065499316E-01 8.73850935567E-02 4.83380241398E-02 1.42898899632E-02 -1.34766069810E-02 -3.38621268720E-02 -4.60720883903E-02 -4.97581038332E-02 -4.51764272445E-02 -3.33574698567E-02 -1.62765131331E-02 2.98926140702E-03 2.01385709508E-02 2.95872417086E-02 2.45099168413E-02 -2.97164767882E-03 -6.13990157637E-02 -1.59325173403E-01 -3.04337907605E-01 -5.01704445303E-01 -7.52608471942E-01 -1.05200333027E+00 -1.38620135301E+00 -1.73048222422E+00 -2.04726680744E+00 -2.28581537426E+00 -2.38503875554E+00 -2.28196079825E+00 -1.92971482508E+00 -1.33147929983E+00 -5.94980801331E-01 -6.18686937627E-02 6.74604352518E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -8.27711581556E-01 1 2 -2.68001191296E-01 2 2 -3.49525551820E-01 3 3 -1.64278562451E+00 3 4 -2.14872329445E-01 4 4 -1.76455431782E-01 5 5 1.47958483949E+00 5 6 2.36522771145E+00 6 6 2.30878585290E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -3.10225469369E-01 Q_int 0.00000000000E+00 -2.20966160412E-12 -8.99037638563E-12 -2.05765849666E-11 -3.72121247017E-11 -5.91505761225E-11 -8.66556217098E-11 -1.20001417427E-10 -1.59472977461E-10 -2.05366572632E-10 -2.57990142950E-10 -3.17663724816E-10 -3.84719893378E-10 -4.59504220566E-10 -5.42375749364E-10 -6.33707484884E-10 -7.33886902819E-10 -8.43316475895E-10 -9.62414218944E-10 -1.09161425325E-09 -1.23136739084E-09 -1.38214173940E-09 -1.54442332860E-09 -1.71871675845E-09 -1.90554587061E-09 -2.10545444332E-09 -2.31900691084E-09 -2.54678910828E-09 -2.78940904264E-09 -3.04749769095E-09 -3.32170982666E-09 -3.61272487488E-09 -3.92124779797E-09 -4.24801001200E-09 -4.59377033568E-09 -4.95931597244E-09 -5.34546352708E-09 -5.75306005820E-09 -6.18298416744E-09 -6.63614712702E-09 -7.11349404687E-09 -7.61600508262E-09 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