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
2012/10/3 Paolo Giannozzi <giannozz at democritos.it> > > On Oct 3, 2012, at 14:16 , Wei Zhou wrote: > > > no, the convential cell is a=b=c=4.5991 , alpha=beta=gamma=90, but > > It has sixteen atoms in convential cell, the convential cell is > > body centered cubic, to reduce the computional time ,I want to use > > the primitive cell, the lattice parameters in its primitive cell > > is a=b=c,=3.982937 alpha=beta=gamma=10947122 > > strange angle > > > , so how can I choose the ibrav for the primitive cell? > > so, which Bravais lattice is body-centered cubic? > > > > > 2012/10/3 Paolo Giannozzi <giannozz at democritos.it> > > > > On Oct 3, 2012, at 11:34 , Wei Zhou wrote: > > > > > now I bulid a structure of body centered cubic structure with space > > > group cI16 or I43d, the pritimivite cell has eight atoms and the > > > lattice parameters have the following characters > > > a =b=c, alpha=beta=gamma, > > > so if I use the primitive cell to do calculations, what Ibrave I > > > use............... > > > > ibrav is the same index traditionally used to list the Bravais > > lattice. Which Bravais > > lattice has a=b=c, alpha=beta=gamma(=90)? > > > > P. > > --- > > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > > _______________________________________________ > > 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 > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > 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/20121003/193db1d8/attachment-0001.html
