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?
Moderators: Global Moderator, Moderator
-
hehui
- Newbie
- Posts: 15
- Joined: Wed Jun 15, 2005 3:49 am
- License Nr.: xiamen university yingzhang license vasp+paw 6
- Contact:
how to make the space group change?
Last edited by hehui on Fri Jun 17, 2005 1:07 am, edited 1 time in total.
hhe
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
how to make the space group change?
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.
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.