I would also like to add that questions involving VNL and its use with
QE should be preferentially posted on the QuantumWise Forum:
http://quantumwise.com/forum/
Thanks,
Daniele
On 09/28/2016 05:53 PM, Daniele Stradi wrote:
Hi Lorenzo,
VNL saves the atomic coordinates of the system in the "{crystal}" form.
From the input file description page
(/http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html/),
card: ATOMIC POSITIONS:
/crystal : atomic positions are in crystal coordinates, i.e.//
// in relative coordinates of the primitive lattice//
// vectors as defined either in card CELL_PARAMETERS//
// or via the ibrav + celldm / a,b,c... variables/
Therefore, if one modifies the lattice vectors in a PW input file
exported from VNL, the atomic coordinates are also indirectly modified.
You should add the vacuum gap from within VNL before exporting the PW
input file.
Cheers,
Daniele
--
-------------------------------------------------------------
Daniele Stradi, PhD
Scientific Specialist
QuantumWise A/S
Tel: +45 699 01 888
Mail:[email protected]
Skype: daniele.stradḯ
Linkedin:https://www.linkedin.com/in/daniele-stradi-23797137
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On 09/28/2016 08:23 AM, Jess Wellendorff wrote:
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
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Scientific Specialist
QuantumWise A/S
Tel: +45 699 01 888
Mail: [email protected]
Skype: daniele.stradḯ
Linkedin: https://www.linkedin.com/in/daniele-stradi-23797137
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