[Wien] berryPI

[Peter Blaha]

I'm not fully familiar with the w2wannier flow, but I can see from the 
def file, that the $file.vector file already has a $hf option.

However, then it should probably be also in the $file.energy$hf line

and I also see a required $file.fermi  file (I don't know when it is 
created), but that should also relate to a hf calculation.

So I suspect that only copying the vectorhf file will not be enough.

Regards


On 10/16/2015 08:09 AM, Elias Assmann wrote:
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> Dear Nilofar, Oleg, and Peter,
>
> I cannot say for sure whether w2w will work with HF because I have
> never tried it, and do not know too much about how an HF calculation
> works in Wien2k.  If, as Peter says
>
> On 10/15/2015 09:30 PM, Peter Blaha wrote:
>> I can confirm that case.vectorhf  has the same structure than
>> case.vertor.
>
> it should probably work out.  Nilofar, maybe you can give it a try and
> report back here -- I would be interested to know, and if problems do
> turn up, I will try to help.
>
>> For testing one could simply   copy   case.vectorhf case.vector and
>> try it out.
>
> For w2w, I believe the ‘-hf’ switch should be enough.
>
>> I don't know if there are any other input files requires for w2w or
>> BerryPI (case.energy ?   there is also a hf file), ...
>
> Looking at the w2w.def file
>
>    5,'$file.inwf',            'old',    'formatted',  0
>    6,'$file.outputwf$updn',   'unknown','formatted',  0
>    7,'$file.amn$w90updn',     'unknown','formatted',  0
>    8,'$file.mmn$w90updn',     'unknown','formatted',  0
>    9,'${scratch}$file.vector$sc$hf$soupdn', 'unknown','unformatted',9000
>   10,'$file.nnkp',	     'old',    'formatted',  0
>   12,'$file.eig$updn',	     'unknown','formatted',  0
>   18,'$file.vsp$updn',        'old',    'formatted',  0
>   20,'$file.struct',   	     'old',    'formatted',  0
>   50,'$file.energy$soupdn',   'old',    'formatted',  0
>   51,'$file.fermi$updn'       'old',    'formatted',  0
>
> only ‘vector’ and ‘vsp’ is needed in the “normal” case.  What is there
> in the ‘hf’ file?
>
>> Am 15.10.2015 um 20:08 schrieb Oleg Rubel:
>>>  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".
>
> “Onsite hybrid”/EECE is quite a different beast than “full hybrid”,
> and I believe it should pose no problems to w2w/BerryPI.  Just run
> lapw1 with the appropriate switches (‘-orb’?).
>
>
> 	Elias
>
>
> - --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   <https://itp.tugraz.at/>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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