I can confirm that case.vectorhf  has the same structure than case.vertor.

For testing one could simply copy case.vectorhf case.vector and try it out.

I don't know if there are any other input files requires for w2w or BerryPI
(case.energy ?   there is also a hf file), ...

Regards

Am 15.10.2015 um 20:08 schrieb Oleg Rubel:
Perhaps other users, who are more experienced with hybrid functions and 
wien2wannier can add a comment.

There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the 
UG).

 From BerryPI perspective, you can probably do the onsite hybrid functional the same way as the 
orbital potential (LDA+U). The flow of "runsp_lapw -eece" looks similar to 
"runsp_lapw -orb".

Regarding the “full” hybrid mode, there is no direct way to invoke “-hf” switch in 
BerryPI. Neither "x w2w [-up/-dn -c -so -p]” has such an option. My 
understanding is that *.vectorhf needs to be analyzed instead of the *.vector file. 
Do both files have the same structure? If yes, will w2w be able to read *.vectorhf 
the same way as *.vector? I do not know.


Oleg

On Oct 14, 2015, at 06:58, nilofar hadaeghi <n.hadae...@gmail.com> wrote:

Dear all,
      I am wondering whether I am allowed to use BerryPI code for the 
calculations done by hybrid functional(specially B3LYP and B3PW91) or not and 
if it is going to what the suitable switch is! Would you please help me?!
Best regards,
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