On Wednesday, 28 September 2016, Stefano de Gironcoli <[email protected]> wrote:
> 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 < > [email protected] > <javascript:_e(%7B%7D,'cvml','[email protected]');>> 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 > [email protected] <javascript:_e(%7B%7D,'cvml','[email protected]');> > http://pwscf.org/mailman/listinfo/pw_forum > > Dear Lorenzo It is possible that you are using fractional coordinates. Try checking the settings and the units. Sincerely, Dae Kwang Jun
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