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 > > -----????----- > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
