[Pw_forum] About the Ibrav parameter of body centered cubic structure ci16 or I43d structure

[Wei Zhou]

thank you very much, I see according to your explain....



2012/10/3 Eduardo Ariel Menendez Proupin <eariel99 at gmail.com>

> Hi,
> You may use ibrav=0, 3, or 14.
> For 3 or 14,  you need to find the atomic coordinates referred to the
> primitive vectors.
> For ibrav=0, you can express the coordinates and the vectors in cartesian
> components.
>
> Once you understand well the structure, this site is useful to do the
> transformations of  the cells.
> http://www.cryst.ehu.es/
>
> ---------- Mensaje reenviado ----------
> From: Wei Zhou <zdw2000 at gmail.com>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc:
> Date: Wed, 3 Oct 2012 20:32:11 +0800
> Subject: Re: [Pw_forum] About the Ibrav parameter of body centered cubic
> structure ci16 or I43d structure
>
> sorry, the Bravais is just cubic, the space group is I43d, the lattice
> parameters are as following
>   4.599100000000000       0.000000000000000       0.000000000000000
>   0.000000000000000       4.599100000000000       0.000000000000000
>  -0.000000000000000      -0.000000000000000       4.599100000000000
> atom positions
>  0.7190300000000002   0.2809699999999998   0.7809699999999998
>  1.2190300000000003   0.7809699999999997   1.2809699999999999
> -0.2190300000000002  -0.2809699999999998   1.2809699999999999
>  0.2809699999999999   0.2190300000000002   1.7809699999999999
> -0.7190300000000002   0.7809699999999998  -0.2809699999999999
> -0.2190300000000002   1.2809699999999999   0.2190300000000002
>  1.2190300000000003   0.2190300000000002  -0.7809699999999998
>  1.7190300000000003   0.7190300000000003  -0.2809699999999999
>  0.5309699999999998   0.9690300000000002   1.0309699999999999
>  1.0309699999999997   1.4690300000000001   1.5309699999999999
> -0.0309699999999998   0.0309699999999998   1.5309699999999997
>  0.4690300000000002   0.5309699999999999   2.0309699999999999
>  1.0309699999999997  -0.4690300000000002  -0.0309699999999998
>  1.5309699999999997   0.0309699999999999   0.4690300000000002
>  0.4690300000000002   1.4690300000000003  -0.5309699999999998
>  0.9690300000000004   1.9690300000000001  -0.0309699999999998
>
> --
>
>
> Eduardo Menendez Proupin
> Departamento de Química Fisica Aplicada
> Facultad de Ciencias
> Universidad Autónoma de Madrid
> 28049 Madrid, Spain
> Phone: +34 91 497 6706
>
> On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad
> de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez
>
> "*Padece, espera y trabaja para gentes que nunca conocerá y que a su vez
> padecerán, esperarán y trabajarán para otros, que tampoco serán felices,
> pues el hombre ansía siempre una felicidad situada más allá de la porción
> que le es otorgada. Pero la grandeza del hombre está precisamente en querer
> mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay
> grandeza que conquistar, puesto que allá todo es jerarquía establecida,
> incógnita despejada, existir sin término, imposibilidad de sacrificio,
> reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro
> de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar
> su grandeza, su máxima medida en el Reino de este Mundo*".
> Alejo Carpentier, El reino de este mundo, (1949).
>
> "...man never knows for who he suffers and waits. He suffers and waits and
> works for peoples he will never meet, and who at the same time will suffer
> and wait and work for others who will also not be happy, as man always
> desires a happiness that is beyond the lot that he is given. But the
> greatness of man is precisely in wanting to improve what he is. In
> assigning himself Tasks. In the Kingdom of Heaven there is no greatness to
> conquer, for everything there is an established hierarchy, the unknown is
> unobscured, existence is without end, sacrifice, rest, and delight are
> impossibilities. Therefore, overwhelmed with hardships and Tasks, beautiful
> within his misery, capable of loving in the middle of calamity, man can
> only find his greatness, his full self-realization, in the Kingdom of this
> World." - Alejo Carpentier
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121003/b148dbc9/attachment.html>