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

[Eduardo Ariel Menendez Proupin]

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
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