[Wien] Volume optimization to monoclinic structure

[Gavin Abo]

I use WIEN2k 17.1.  I try to keep it patched with fixes reported in the 
mailing list [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html 
].  I don't use 13.1 anymore.  That is because version 13.1 likely has 
some of the same bugs that were found and fixed in 14.1, 14.2, 16.1, and 
17.1 [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].

That new parabolfit_lapw file might work in 13.1.  However, if you 
encounter a problem and it doesn't work, then you would be forced to 
upgrade to WIEN2k 17.1 to be able to use it.

Currently, I believe parabolfit_lapw is the best way available at this 
time.  I'm not currently aware of any better fitting methods. If you 
find a better way, feel free to share.

On 5/8/2018 2:33 AM, Victor Zenou wrote:
> 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 
> <mailto: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
>     <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
>     <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
>     <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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