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how to make the space group change?

Posted: Fri Jun 17, 2005 1:07 am
by hehui
Dear all:
Now I am tring to do some calculation about energy minimization, in INCAR file, I set ISIF=3 and IBRION=2, but why the space group did not change?
Thanks

how to make the space group change?

Posted: Fri Jun 17, 2005 1:44 pm
by admin
the space group of the input geometry is kept for the whole run, because the
space group symmetry operations are evaluated at the beginning (when the symmetry analysis is done) and never changed afterwards.