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
-----????-----
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
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
