[Wien] Symmetry of the supercell is not taken during initialization
santu baidya
santubaidya2009 at gmail.com
Thu Aug 18 09:33:24 CEST 2011
Respected Peter Blaha sir and Wien2k users,
I want to calculate a supercell and using it I want
to do a spin polarised calculation. Using "Supercell" command I made
a 2*1*1 supercell. I donot need to have a vacuum or impurity inside
the cell so I have not introduced them. I then plotted the cell in in VESTA
and I got the cell that I wanted. Using the new generated cell I ran the
command 'instgen_lapw' and it generated the case.inst file. Then I ran
the 'init_lapw' command to initialise . But I was getting the warning that
the multiplicity of the atom is changed:
WARNING: Mult not equal. PLEASE CHECK
outputnn-file
WARNING: ityp not equal. PLEASE CHECK
outputnn-file
Then It is showing that the Bravais lattice has been changed. That means it
is not taking the symmetry of the supercell and it is going back to the
symmetry of the original cell(before making supercell). Could you please
tell me what should I do to resolve this problem.Thamks.
Santu Baidya
SNBNCBS, kolkata
West bengal, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110818/632f30c7/attachment.htm>
More information about the Wien
mailing list