[Wien] Volume optimization to monoclinic structure

[Victor Zenou]

Gavin, thanks for your answer
Unfortunally I'm using WIEN2k 13.1 version.
I can check energy of each case.scf file.
Isn't there another smarter way to do that fitting?
Thanks, Victor

2018-05-06 16:50 GMT+03:00 Gavin Abo <gsabo at crimson.ua.edu>:

> I haven't really used parabolfit_lapw, but I believe you can use it for
> that.
> However, you may want to use the improved WIEN2k 17.1 parabolfit_lapw
> script:
>
> [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg16799.html
> [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg16798.html
>
> Or instead of trying to get parabolfit_lapw from [1] by doing a copy and
> then a paste into a file, there is a WIEN2k 17.1 parabolfit_lapw.patch at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1
>
>
> On 5/6/2018 7:16 AM, Victor Zenou wrote:
>
>
> Hi
> I'm trying to do volume optimization to monoclinic structure via option 7
> ((4x4x4x4)=256; before that I did Volume optimization using constant c/b/a,
> while also checking few unique angles).
> I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256.
> It is not clear how to check the results, simply check one by one or use
> parabolfit_lapw.
> Thanks, Victor
>
>
>
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