[Wien] gap with hybrid functional

[tran at theochem.tuwien.ac.at]

Hi,

For DOS calculation with full hybrid functionals you need to
execute lapw2 and tetra with -hf:
x lapw2 -qtl -hf (-up/dn)
x tetra -hf (-up/dn)

Maybe this was the problem. This is not explained in the users's guide,
but we will add a paragraph about that soon.

F. Tran

On Wed, 18 Sep 2013, abdel Mar.. wrote:

> dear Wien2k community,
> i'm interested on the calculation of gap for 4f materials with hybrid functional.
> (1) with onsite B3PW91
>  (2) with full hybrid  B3PW91
> 
> for (1)  the value with grep GAP  case.scf  in agreement with  difference betwwen (the top) VB 
> and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV
> 
> for (2) i have 2 values
>  big one with grep GAP in the scf file   ~ 3.4 eV
> small from total DOS plot ~ 0.8 eV
> 
> can any one tell me please where this difference comes from for the same full hybrid functional
> and between on site and full hybrid functional?
> 
> Regards
>  
> M.
> 
> 
> 
>