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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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