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: [email protected]
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
<[email protected] <mailto:[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] <mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
