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

[Wei Zhou]

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
> >
> >
> >
> >
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> >
> >
> > --
> > ZhouDawei
> > JiLin Universiyt ,ChangChun ,China
> > zdw2000 at gmail.com
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>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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