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

[santu baidya]

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> 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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