[Pw_forum] supercell and vacuum

[Daniele Stradi]

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:daniele.stradi at quantumwise.com
> Skype: daniele.stradḯ
> Linkedin:https://www.linkedin.com/in/daniele-stradi-23797137
> -------------------------------------------------------------
>
> 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: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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>>>
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>>
>>
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>
>
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-- 
-------------------------------------------------------------
Daniele Stradi, PhD
Scientific Specialist
QuantumWise A/S
Tel: +45 699 01 888
Mail: daniele.stradi at quantumwise.com
Skype: daniele.stradḯ
Linkedin: https://www.linkedin.com/in/daniele-stradi-23797137
-------------------------------------------------------------

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