Hi Eric
The process is as following:
Edit-> Structure-> Remove Symmetry -> Apply!
Remember to save a cif file!
Regards
Ricardo
> Hey Ricardo,
>
> May I ask you how do you save a structure with the P1 symmetry.
> Actually, when I set the symmetry to P1 and save it, it does not seem to
> work.
> Yours,
>
> Eric.
>
> On 04/06/2011 09:52 AM, Ricardo Faccio wrote:
>> Hi Marcos
>> I think that you procedure is fine. The problem with vesta is that it
>> needs yo save changes by step. I mean, first Open your file and remove
>> the symmetry, and get a p1 structure. Then save it as a cif file.
>> Afyer this read this file and perform the transformation, and save it
>> as a different cif file. Finally load it and apply the symmetry, if
>> you want, and get another cif file. If you have further problems send
>> me your sf and i'll try to check it
>> Regards
>> Ricardo
>>
>> --------------------------------------------
>> Dr. Ricardo Faccio
>> Prof. Adj. de FÃsica
>>
>> Av. Gral. Flores 2124. CC 1157. CP 11800.
>> Phone: + 598 2 924 9859
>> Fax: + 598 2 924 1906
>> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>> ---------------------------------------------
>>
>> El 06/04/2011, a las 10:27, Marcos VerÃssimo Alves
>> <marcos.verissimo.al...@gmail.com> escribió:
>>
>>> Hi all,
>>>
>>> So, great to know there are knowledgeable people on Vesta in the
>>> mailing list. My question is the following: I have a cubic structure,
>>> a perovskite. I have a [sqrt(2) x sqrt(2)] cell of this structure,
>>> with relaxed positions with rotated oxygen octahedra in the x-y plane
>>> only, out of which I would like to create a [2 x 2] cell. I actually
>>> managed to do it (using a xsf file that i created from the xyz
>>> output), but in a way which I would not call the most elegant. It is
>>> also a way that is more prone to errors, than I wish it were.
>>>
>>> The problem is, when one loads an xsf file with the coordinates in
>>> Vesta, it displays a structure with more atoms than the unit cell
>>> actually does, and apparently it is the equivalent of XCrysDen's
>>> conventional cell mode. However, one can choose, in XCrysDen, to
>>> display only the translational asymmetric unit. This is one thing I
>>> don't know how to do in Vesta. For a matter of convenience (laziness,
>>> actually :) ), I have set both PRIMVEC and CONVVEC to the cubic
>>> lattice vectors, in the xsf file.
>>>
>>> Although I have managed to create a [2 x 2] cell, starting from the
>>> [sqrt(2) x sqrt(2)] using a transformation matrix (easy to deduce), I
>>> have to eliminate some atoms by setting boundaries to the fractional
>>> coordinates and checking that the number of atoms is actually the
>>> expected number. In the case of a [2 x 2] cell, of course, we have 4
>>> times as many atoms as in the [1 x 1] cell. However, I would be more
>>> reassured if there were an automatic way to guarantee that the
>>> correct number of atoms would be output, instead of having to make
>>> somewhat extensive checks to ensure this.
>>>
>>> Another doubt is about symmetrization of atomic coordinates. If I
>>> choose a space group for Vesta to symmetrize the atoms' coordinates,
>>> it ends up creating extra atoms which I can't seem to eliminate - at
>>> least i don't know the correct way to do it. I have tried the option
>>> "remove duplicate atoms", but it didn't work. Has anyone run into
>>> such problems?
>>>
>>> If things are not clear, I'll be glad to provide an xsf file to
>>> illustrate the issues.
>>>
>>> Best regards,
>>>
>>> Marcos
>>
>
> --
> /Be the change you wish to see in the world
> / â Mahatma Gandhi â
>
> Dr. Ãric Germaneau <mailto:german...@gucas.ac.cn>
>
> College of Physical Sciences
> Graduate University of Chinese Academy of Sciences
> Yuquan Road 19A
> Beijing 100049
> China
>
> /Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html /
>
>
--
-------------------------------------------------
Dr. Ricardo Faccio
Prof. Adjunto de Física
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfac...@fq.edu.uy
Phone: 598 2 924 98 59
598 2 929 06 48
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
