[Wien] berryPI

[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.hadaeghi at 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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