[Pw_forum] query on fermi energy

[Nicola Marzari]

Dear Peter,

also, there is an example in the qe distribution on how to calculate 
fermi energies via slab calculations - and there is extensive literature 
- e.g. the PhD thesis of Caspar Fall
http://library.epfl.ch/en/theses/?nr=1955 , or
Phys. Rev. B 80, 235407 (2009).


			nicola


On 1/14/12 6:14 PM, Peter Wang wrote:
> if we do a bulk calculation, vacuum energy level can not be calculated,
> because in bulk, there is no vacuum. To calculate vacuum energy level and
> the relative energies in bulk with respect to vacuum energy level, a slab
> calculation should be done. In a slab calculation, several layer of
> materials as well as a vacuum with sufficient thinkness should be included
> in one unit cell.
>
> YP
>
> -----原始邮件-----
> From: Ajit Vallabhaneni
> Sent: Sunday, January 15, 2012 1:06 AM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] query on fermi energy
>
> Yun-peng,
>
>           Thanks for your response. Is it possible to know what the vaccum
> energy level is ? I read in the FAQ that it cannot be calculated from the a
> bulk calculation alone.
>
>
> Thanks
> Ajit
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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL