[QE-users] ?==?utf-8?q? vc-relax fixing ibrav

[Lorenzo Paulatto]

Just to be clear: only available in qe 6.4  and later.

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Tue, 2 Apr 2019, 08:47 Ing. Martin Matas, <matasma at kfy.zcu.cz> wrote:

> Dear Joaquim,
>
> I believe cell_dofree='ibrav' should do the work. The ibrav choice is
> preserved in that case.
>
> Hope that helps.
>
> Martin Matas
> University of West Bohemia
> Pilsen, Czech Republic
>
>
>
>  Pondělí, 1 Duben, 2019 17:27 CEST, Joaquim Jornet Somoza <
> j.jornet.somoza at gmail.com> napsal:
>
> > Dear QuantumEspresso user,
> >
> > I would like to optimize the cell parameters of a molecular crystal by
> > keeping the bravais lattice as ibrav=6 (i.e. dim(1)=a=b dim(3) = c/a  and
> > all angles are 90º)
> >
> > However I could not find a keyword that preserves the a = b relation.
> >
> > Is any option to keep the cell optimization in the same point group ?
> >
> > Thanks in advance !
> > quim
> >
> > --
> >
> ----------------------------------------------------------------------------------------------------------------------------------------
> > Dr. Joaquim Jornet Somoza
> > Marie Skladowska-Curie IF Fellow  -  Postdoctoral Researcher
> > email: j.jornet.somoza at gmail.com       tel:     0034 650 73 48 91
> > Theory Department
> > The Max Planck Institute for the Structure and Dynamics of Matter (MPSD)
> > Bldg. 99 (CFEL)
> > Luruper Chaussee 149
> > 22761 Hamburg
> >
> > Visiting Researcher
> > Nano-Bio Spectroscopy group
> > Departamento de Física de Materiales
> > Universidad del País Vasco (UPV/EHU)
> > Donostia-San Sebastián, Gipuzkoa, Spain
>
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