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

[Gavin Abo]

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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