[Wien] Error during abc & gamma (4D) optimization of a monoclinic system

[shamik chakrabarti]

Dear Prof. Gavin,

                         Thank you so much for your reply. It is
very helpful.

Thanks once again.

with regards,

On Tue, 25 Aug 2020 at 17:00, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> I recommend the following readings:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12150.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01512.html
>
> On 8/25/2020 1:05 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
>                            Thanks a lot for your help. It is working now.
> However, I have another query. After x optimize with the struct file a
> message comes as: SPACE GROUP CONTAINS INVERSION
> * alpha(3) .gt. 91.0; reset to 90.1. *However, the struct file remains
> the same after this message. Hence, should we ignore the message?
>
> with regards,
>
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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