Yes, I would highly recommend to run a volume optimization (with
optimizations of internal coordinates; i.e.: run_lapw -min ) first.
On 8/25/20 9:15 AM, shamik chakrabarti wrote:
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
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