[Wien] what does I use B3PW91 in WIEN2k?

Hamid Abbaszadeh Peivasti abbaszadeh at physics.sharif.edu
Fri Feb 8 11:33:27 CET 2008


Dear WIEN2k usres;

I am trying to use B3PW91 in my case. According to UG, It must be apply in
"lstart"
but only GGA, PBE, and LSDA are accepting.  I Initialize my case with
LSDA(5) and
before running SCF, I change potential number in case.in0 to 18. I start SCF
by EECE
to use hybrid function.

Is My work true? If no, Please guide me.
Thanks
-- 
Hamid Abbaszadeh
Sharif universuty of Technology
Tehran, IRAN
Mobile: +98(914)4132419
e-mail: abbaszadeh at physics.sharif.edu
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