[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
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