[Pw_forum] query on fermi energy

[Peter Wang]

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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