[Pw_forum] supercell and vacuum

Dae Kwang Jun jdaekwang at gmail.com
Wed Sep 28 08:21:42 CEST 2016

On Wednesday, 28 September 2016, Stefano de Gironcoli <degironc at sissa.it>

> Looks like a problem in how you 'add vacuum' In your virtual nanolab step.
> Difficult to say without further information.
> stefano
> (sent from my phone)
> On 28 Sep 2016, at 06:51, Lorenzo Pedrazzetti <
> lorenzo.pedrazzetti at polimi.it
> <javascript:_e(%7B%7D,'cvml','lorenzo.pedrazzetti at polimi.it');>> wrote:
> Goodmorning qe community,
> I created an interface metal/semic by using virtual nanolab; when I come
> to check my structure with xcrysden I notice that, when vacuum is added
> enlarging the corresponding CELL_PARAMETERS component, all my atoms move
> along that direction, effectively expanding the cell instead of introducing
> vacuum layers.
> Where do I mess up? I thought the system is such that fixed celldm () and
> ATOMIC_POSITIONS all atoms should not move anymore.
> Thanks, have a nice day.
> Sent from my ASUS
> _______________________________________________
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> Dear Lorenzo

It is possible that you are using fractional coordinates.  Try checking the
settings and the units.


Dae Kwang Jun
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