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

[Dan Gil]

Thank you - I will try scaling XY and Z separatly.

Dan

On Wed, Aug 1, 2018 at 4:12 AM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> 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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