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 Qu?mica Fisica Aplicada > Facultad de Ciencias > Universidad Aut?noma 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 conocer? y que a su vez > padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices, > pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n > que le es otorgada. Pero la grandeza del hombre est? precisamente en querer > mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay > grandeza que conquistar, puesto que all? todo es jerarqu?a establecida, > inc?gnita despejada, existir sin t?rmino, 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 m?xima 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://pwscf.org/pipermail/pw_forum/attachments/20121003/b148dbc9/attachment.html
