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
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