[QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation

[Lorenzo Paulatto]

Dear Dan,
I think you could get this effect by repeatedly alternating 
cell_dofree="2Dshape" and cell_dofree="z". However, for an hexagonal 
system, this won't do what I think you want to do. I.e. the hexagons can 
still become distorted, if symmetry is broken. If symmetry is not 
broken, you do not need any cell_dofree at all.

kind regards

On 01/08/18 01:34, Dan Gil wrote:
> Hi,
> 
> I am having trouble understanding the pw.x documentation 
> (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm29).
> 
> Is there an option where changes in X&Y are coupled and changes in Z are 
> independent? For example, the X&Y will change with the same ratio (say 
> 1.01) but the Z can change with a different ratio (say 0.98).
> 
> Best Regards,
> 
> Dan Gil
> PhD Candidate
> Department of Chemical and Biomolecular Engineering
> Case Western Reserve University
> 
> 
> 
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-- 
Lorenzo Paulatto - Paris