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!"
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xianghjun
"VERY BAD NEWS!"
Maybe the space group after relaxation is almost changed. Try set SYMPREC or refine your atomic positions
according to the new space group.
according to the new space group.
Last edited by xianghjun on Sun Dec 03, 2006 2:07 pm, edited 1 time in total.
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admin
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"VERY BAD NEWS!"
please have a look if your relaxation gave a resonable result.
Last edited by admin on Mon Dec 04, 2006 1:57 pm, edited 1 time in total.