[Wien] monoclinic optimization

Gavin Abo gsabo at crimson.ua.edu
Thu Sep 17 07:17:54 CEST 2020


Most likely the data resulting from parabolfit_lapw has to be analyzed 
to determine that.  I suggest reading of previous posts about 
parabolfit_lapw, for example:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17381.html

On 9/16/2020 9:22 AM, karima Physique wrote:
> Dear WIEN2k users,
>
> How to find the optimized structure after an optimization using option 
> 7 (a b c and gamma) for monoclinic case?
> Thank you in advance



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