[Pw_forum] supercell and vacuum

[Jess Wellendorff]

Dear Lorenzo.

If this is indeed a problem related to Virtual NanoLab, I will be happy 
to try to help you out. Could you give more details on what you did in 
VNL? And preferably also attach the generated PWscf input file.

-- 
Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3, Postbox 4
2100 Copenhagen, Denmark
Web:   www.quantumwise.com
Email: jess.wellendorff at quantumwise.com
Tel:   +45 69901888
--



On 09/28/2016 08:18 AM, Stefano de Gironcoli 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 
> <lorenzo.pedrazzetti at polimi.it <mailto: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 <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> 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/db4bf94c/attachment.html>