[Pw_forum] supercell and vacuum

Jess Wellendorff jess.wellendorff at quantumwise.com
Wed Sep 28 08:23:17 CEST 2016

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
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