[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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