[Wien] ROTDEF - Error
bayarr temuujin
fox_temuujin at yahoo.com
Wed Apr 1 09:10:06 CEST 2015
Hello Wien2k users,
I am trying to calculate thin film supercell but i ran into dstart problem. The problem:
Error in DSTART
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.0000000 0.2500000 0.0731879
'ROTDEF' - atomposition of index 0.0000000 0.7500000 0.0104554
I am attaching structure file. In my opinion structure seems good and x symmetry showed no error but here it says no symmetry operation found.
I hope i will get positive answers
Temuujin Bayaraa
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150401/b79fcba2/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Supercell2.struct
Type: application/octet-stream
Size: 8952 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150401/b79fcba2/attachment.obj>
More information about the Wien
mailing list