Space group number of the Relaxed structure
Posted: 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
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