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"VERY BAD NEWS!"

Posted: Sun Dec 03, 2006 1:59 am
by xfh
Hi,everyone
After relax ,copy CONTCAR to POSCAR,and do static calculation,then there is a
error:
VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix 2
What's this problem and how to solve?
Thanks for your advice!

"VERY BAD NEWS!"

Posted: Sun Dec 03, 2006 2:07 pm
by xianghjun
Maybe the space group after relaxation is almost changed. Try set SYMPREC or refine your atomic positions
according to the new space group.

"VERY BAD NEWS!"

Posted: Mon Dec 04, 2006 1:57 pm
by admin
please have a look if your relaxation gave a resonable result.