[Pw_forum] A problem about Ex.12

[Andrea Ferretti]

Dear Mohsen,

actually test11 in WanT is using ibrav=8 (orthorombic cell). The reason is
the supercell approximation used to simulate the 1D chains of the example.

Andrea

> >
> > mohsen modaresi wrote:
> > > Hi dear users
> > > I read Ex.12 and run it, In the input file for Al (al.scf.in
> > > <http://al.scf.in> ) i see this part
> > >      ibrav = 6,
> > >     celldm(1) =5.3,
> > >     celldm(3) =1.414,
> > > But we konw that Al has F.CC structure, Why they set ibarav=6 not 2, I
> > > faced with this problem in example 11 in the Want package.
> > > Thanks for answers
> > >
> > > Mohsen Modaresi
> > > Msc. Student of Solid State Physics,
> > > Department of Physics,Ferdowsi University of Mashhad,
> > > Iran.
> > >
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Andrea Ferretti
MIT, Dept Material Science & Engineering
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