[Wien] Symmetry of the supercell is not taken during initialization

[Stefaan Cottenier]

In case you edit directly case.struct: remove one empty space before 
adding the 1. This file is position sensitive.

In case you use w2web: the '1' should be inserted in the label field, 
not in the chemical name field (the element 'Co1' does indeed not exist).

Stefaan



On 19/08/2011 13:25, santu baidya wrote:
> Dear Stefaan Cottenier,
>                             According to your suggestion after making
> supercell I replaced one  of the inequivalent positions atom 'Co' by
> 'Co1',then it is showing an error
>
>                           forrtl: severe (64): input conversion error,
> unit 20, file /home/tanusri5/santu/11_april/Try/Trial/SAVE/CoF2/CoF2.struct
>
> And also it is showing the error
>
> error: command   /home/tanusri5/WIEN/nn nn.def   failed
> atom  Z   RMT-max   RMT
> Use of uninitialized value in sprintf at /home/tanusri5/WIEN/setrmt_lapw
> line 115, <STRUC> line 8.
>
> I have two inequivalent Co atoms. Then I make other ineqivalent Co as
> 'Co2' but it is still shwoing the same error. So Could you please tell
> me if I have done wrong and suggest someting. Thanks.
>                                                                                                                                         Santu Baidya
>                                                                                                                                          SNBNCBS, kolkata
>                                                                                                                                           West Bengal, India
>
>
> On Thu, Aug 18, 2011 at 1:38 PM, Stefaan Cottenier
> <Stefaan.Cottenier at ugent.be <mailto:Stefaan.Cottenier at ugent.be>> wrote:
>
>
>     If you do not break the symmetry (by displacing an atom, by
>     introducing an impurity, by adding vacuum,...) then wien2k will
>     correctly detect that the same situation can be described by a
>     smaller cell (and less computational effort). There is no
>     information gain in merely increasing the unit cell.
>
>     If you insist doing this, you can label one or more of your atoms
>     after the supercell has been generated (e.g. after x supercell,
>     replace for one of the inequivalent positions the atom 'Si' by
>     'Si1'). If sgroup now preserves the number of atoms, you're done. It
>     it still reduces the cell by some fraction, then label a second atom
>     ('Si2').
>
>     Stefaan
>
>
>
>
>
>     On 18/08/2011 9:33, santu baidya wrote:
>
>         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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