Still know I am running this nscf calculation twice i.e.,once to find the energy gap (Eg) and another for the Fermi energy (Ef). But I wont to know if it is possible to get both from single calculation, rather than spending time by running twice, or if I can have some way to extract the Eg from the out put of an nscf conducted to get Ef, or vice versa?
Thank You in advance for your answer
Regards
Dear Endale,
The Fermi level can be obtain from the Ehomo and Elumo as follow: Ef =( Ehomo+Elumo)/2. So, you don't need to run the calculation twice. When you have Ehomo and Elumo, you can get Ef from it.
relax, scf, and nscf calcuations with
occupations ='smearing' will always give you a Fermi level in QE.
If you wanna have the HOMO and LUMO, perform a scf with
occupations ='smearing' and increase the number of bands (nbnd=xxx) in order to get the LUMO. The default number of band can be calcuted from the number of electrons in the system. Also keep in mind that the Fermi level as well as the HOMO and LUMO depends on the functional used (input_DFT=' xxx' .
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Carbon Materials
- Graphite