[Wien] Volume optimization to monoclinic structure

[Gavin Abo]

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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