[Wien] Fe3O4 run scf ROTDEF error

[Gavin Abo]

Just to repeat some things that have been said before:

Probably something wrong with the struct file [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html 
].

Did the original struct file make it through init_lapw okay [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12073.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12074.html 
]?  If during initso_lapw you had it run "x symmetso", did it make it 
through symmetso okay (no error/warnings and checked case.outsymso 
{similar to how case.outputs is checked for "x symmetry" (e.g., view 
TiC.outputs example on page 18 in WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ])})?

On 5/8/2018 7:21 AM, Riyajul Islam wrote:
> 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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