[QE-users] vc-relax fixing ibrav

[Joaquim Jornet Somoza]

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

-- 
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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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