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
