how to make the space group change?

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
hehui
Newbie
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?

#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.
hhe

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

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.

Post Reply