Space group number of the Relaxed structure

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swarnakamal · #1 Post by **swarnakamal** » Mon Nov 05, 2012 2:59 pm

Dear All,
If I relax a structure with ISYM=0, the symmetry of the relaxed structure may not the same as that of the parent strcuture. If the symmetry of the relaxed structure is different from that of the parent structure, how can I get the space group number of the relaxed structure ?
From the OUTCAR file, I only can get the point group of the relaxed structure, without any information about the space group number. Can anyone suggest me any procedure that help me to get the SPACE GROUP NUMBER of a VASP-RELAXED STRUCTURE ?

Thank you,

Swarnakamal

juhL · #2 Post by **juhL** » Wed Nov 07, 2012 5:31 pm

just restart a single-point from the CONTCAR

jcconesa · #3 Post by **jcconesa** » Fri Nov 09, 2012 5:00 pm

Hi,
You can find out the space group of a structure with ISOTROPY software (http://stokes.byu.edu/iso/isotropy.html), in particular with program FINDSYM in it. There is a downloadable version and an Internet-based version.
Hope this helps,
JC

maartendft · #4 Post by **maartendft** » Sat Nov 10, 2012 1:29 am

Alternatively, you can use phonopy.