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

[santu baidya]

Dear Dear Stefaan Cottenier,
                     Thanks for your quick reply and yes it is true that
what you have suggested that worked. But it is still not taking the
generated supercell symmetry. It is showing the warning that the
multiplicity is not equal. It is generating some other symmetry with bravais
lattice and no. of ineqivalent atoms changed. Could you please tell me how
can I solve the problem of not initializing the supercell generated
case.struct for a spin-polarized calculation. Thanks.

Santu Baidya



SNBNCBS, kolkata

West Bengal, India

On Fri, Aug 19, 2011 at 7:29 AM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> 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@**ugent.be<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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