[Thermo_pw-forum] what='scf_2d_bands' example

[Andrea Dal Corso]

All you need to simulate a 111 surface is implemented in thermo_pw.
The 111 surface of an fcc can be simulated by an hexagonal cell.
There is a tool in thermo_pw: tools/gener_3d_slab.x to generate the  
coordinates of the atoms in these slabs.

HTH,

Andrea




Quoting Duc-Long Nguyen <longnguyenqtr at gmail.com>:

> Dear Prof. Corso,
>
> Thank you for your fast reply. The published paper is very a
> comprehensive work.
> It seems surface(111) with an Oblique cell is not implemented yet in
> thermo_pw with 'scf_2d_bands' option.
> I was successfully do an example for Al(100) case but was unable to do
> for the (111) case.
> Could you please give a further hint?
>
> With best regards,
> Duc-Long
>
> On 03/23/2016 02:40 PM, Andrea Dal Corso wrote:
>> There is a published paper with an example of what can be obtained
>> with this option.
>>
>> See
>>
>> Surf. Sci. 637-638, 106 (2015)
>>
>>
>> HTH,
>>
>> Andrea
>>
>>
>>
>> Quoting Duc-Long Nguyen <longnguyenqtr at gmail.com>:
>>
>>> Dear all,
>>>
>>> I couldn't aware an example for the option what='scf_2d_bands'.
>>> I  appreciate very much if we can discuss one case.
>>>
>>> With best regards,
>>> Duc-Long
>>>
>>>
>>> --
>>> Duc-Long Nguyen
>>> Graduate Student, Molecular Science and Technology Program, TIGP
>>> Institute of Atomic and Molecular Sciences,
>>> Academia Sinica, Taipei 106, Taiwan
>>> Phone +886-979279073
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>>
>>
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