[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
(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
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