Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.40000000000 -5.37847946300 5P 5 1 6.00 0.00000000000 1.50000000000 -2.90752931200 5D 5 2 3.00 0.00000000000 1.70000000000 -0.27824626800 6S 6 0 2.00 0.00000000000 1.40000000000 -0.41303806200 6P 6 1 0.00 0.00000000000 1.50000000000 -0.10894517300 0 Version Number Ta Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -141.12820098800 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 921 Number of points in mesh 5 7 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 0.00000000000E+00 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2.41587396641E-01 1.70571808665E-01 9.73977981265E-02 3.60762154599E-02 3.74278258195E-03 7.51692816513E-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 10 Number of nonzero Dij 1 1 -3.35524282341E+00 1 2 9.51405076212E-01 2 2 -2.88864608717E+00 3 3 -4.25900528155E+00 3 4 -1.67408202318E+00 4 4 -2.09718647890E+00 5 5 -2.60952653056E+00 5 6 6.11340470992E-01 6 6 -2.52474186983E-01 7 7 1.12109120460E+00 6 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 6 1.30000000000E+00 7 1.30000000000E+00 1 1 0 i j (l(j)) -3.06063133249E-01 Q_int 0.00000000000E+00 -1.45334525038E-12 -5.91317729134E-12 -1.35336931109E-11 -2.44752701443E-11 -3.89046941376E-11 -5.69953951213E-11 -7.89276917757E-11 -1.04889044484E-10 -1.35074317376E-10 -1.69686049676E-10 -2.08934736681E-10 -2.53039120710E-10 -3.02226492364E-10 -3.56733002467E-10 -4.16803985051E-10 -4.82694291785E-10 -5.54668638229E-10 -6.33001962341E-10 -7.17979795664E-10 -8.09898647623E-10 -9.09066403400E-10 -1.01580273586E-09 -1.13043953204E-09 -1.25332133460E-09 -1.38480579899E-09 -1.52526416658E-09 -1.67508175457E-09 -1.83465846310E-09 -2.00440930027E-09 -2.18476492558E-09 -2.37617221253E-09 -2.57909483100E-09 -2.79401385015E-09 -3.02142836241E-09 -3.26185612954E-09 -3.51583425124E-09 -3.78391985734E-09 -4.06669082428E-09 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