how to make the space group change?

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hehui
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how to make the space group change?

#1 Post by hehui » Fri Jun 17, 2005 1:07 am

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
Last edited by hehui on Fri Jun 17, 2005 1:07 am, edited 1 time in total.
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how to make the space group change?

#2 Post by admin » Fri Jun 17, 2005 1:44 pm

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.
Last edited by admin on Fri Jun 17, 2005 1:44 pm, edited 1 time in total.

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