[Wien] Fe3O4 run scf ROTDEF error

Riyajul Islam riyajul80 at gmail.com
Tue May 8 15:21:59 CEST 2018


Dear WIEN2K users,
I am running wien version 17.1 with operating system Centos7. I was trying
to run scf for spin orbit coupling of Fe3O4 and I am getting an ROTDEF error
in lapw0.error. I have used CIF input. I am posting the error file below.

 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 3 9
 'ROTDEF' - atomposition of jatom   0.2552000   0.2552000   0.2552000
 'ROTDEF' - atomposition of index   0.7448000   0.5052000   0.5052000

Please help me with this issue.

Thanking you
Riyajul Islam
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