Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 9 6 2004 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 5S 5 0 2.00 10.00000000000 2.20000000000 -5.36479300694 5P 5 1 6.00 10.00000000000 2.40000000000 -2.89585465596 5D 5 2 3.00 10.00000000000 2.20000000000 -0.26397292394 6S 6 0 2.00 10.00000000000 2.20000000000 -0.39996547287 6P 6 1 0.00 10.00000000000 2.40000000000 -0.10229345007 0 Version Number Ta Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 13.00000000000 Z valence -141.34524077818 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 921 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 3.00 6S 0 2.00 6P 1 0.00 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-6.03350502358E-02 -8.32383660975E-02 -1.05976676143E-01 -1.28211582323E-01 -1.49556571755E-01 -1.69574745299E-01 -1.87777119481E-01 -2.03621682275E-01 -2.16513420467E-01 -2.25805563089E-01 -2.30802321685E-01 -2.30763446499E-01 -2.24910949360E-01 -2.12438389871E-01 -1.92523148166E-01 -1.64342155327E-01 -1.27091572100E-01 -8.00109446905E-02 -2.24123809252E-02 4.62846943510E-02 1.26512643582E-01 2.18508026874E-01 3.22256789233E-01 4.37431724003E-01 5.63321761526E-01 6.98752679078E-01 8.41998884994E-01 9.90685966842E-01 1.14168371200E+00 1.29098926632E+00 1.43359997369E+00 1.56337517767E+00 1.67288580340E+00 1.75324979784E+00 1.79395035899E+00 1.78263221367E+00 1.70486879731E+00 1.53618411354E+00 1.36301777101E+00 1.18410036639E+00 1.00292081483E+00 8.23437957936E-01 6.50076042464E-01 4.87601540535E-01 3.41026715093E-01 2.15355605960E-01 1.15322735506E-01 4.49032322481E-02 6.91867719472E-03 -4.39349695737E-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 9 Number of nonzero Dij 1 1 -8.29772616384E+00 1 2 1.71093888835E+00 2 2 2.56601512635E+00 3 3 -1.16597761886E+01 3 4 1.05064040265E+01 4 4 -1.39088838730E+00 5 5 1.25104073519E+00 5 6 3.30019588721E+00 6 6 1.22258866859E+00 6 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)) 2.78904189471E-01 Q_int 0.00000000000E+00 -2.17381566684E-12 -8.84453121744E-12 -2.02427840920E-11 -3.66084560261E-11 -5.81910138741E-11 -8.52498625618E-11 -1.18054710593E-10 -1.56885948546E-10 -2.02035041026E-10 -2.53804932524E-10 -3.12510467688E-10 -3.78478826504E-10 -4.52049974903E-10 -5.33577131333E-10 -6.23427249873E-10 -7.21981520432E-10 -8.29635886664E-10 -9.46801582200E-10 -1.07390568583E-09 -1.21139169633E-09 -1.35972012755E-09 -1.51936912458E-09 -1.69083510160E-09 -1.87463340229E-09 -2.07129898348E-09 -2.28138712295E-09 -2.50547415214E-09 -2.74415821466E-09 -2.99806005158E-09 -3.26782381429E-09 -3.55411790598E-09 -3.85763585276E-09 -4.17909720534E-09 -4.51924847248E-09 -4.87886408723E-09 -5.25874740703E-09 -5.65973174905E-09 -6.08268146180E-09 -6.52849303439E-09 -6.99809624465E-09 -7.49245534759E-09 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