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

[shamik chakrabarti]

Dear Prof. Gavin,

                           Thanks a lot for your help. It is working now.
However, I have two more queries.

 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?

Also, should we run x optimize with diff volume with a:b:c = constant prior
to 4D optimize?

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200825/7f5c192a/attachment.htm>