[ase-users] HOMO energy and ionization potential

[Mike Klymenko]

Dear ASE  Users,


I apologize if this question has been already asked. I have a problem to interpret the energy of HOMO orbital from GPAW. Normally in DFT codes this energy corresponds to the ionization potential and the zero energy level is the vacuum level. How could I recompute the HOMO energy from GPAW to the ionization potential for bulk crystalline materials. Or alternatively, how can I get the vacuum level from GPAW if it is not zero?


Thank you in advance


Best regards,

Mykhailo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20181115/8bec40ca/attachment.html>