[Wien] berryPI

[Elias Assmann]

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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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