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

[Ing. Martin Matas]

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