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 <gs...@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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