[Pw_forum] supercell and vacuum

Stefano de Gironcoli degironc at sissa.it
Wed Sep 28 08:21:16 CEST 2016


Are your atomic positions given in alat or crystal setting ? Understand the difference between the two options

stefano 
(sent from my phone)

> On 28 Sep 2016, at 06:51, Lorenzo Pedrazzetti <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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160928/a426f3f7/attachment.html>


More information about the users mailing list