Hey everyone, Might be a very naive question, but I have been very confused with this recently.
I have a 'Si - simple hexagonal' cif file. I want to see the band structure and/or the band gap (HOMO - LUMO). 1. I ran a 'scf' calculation on BURAI (a GUI for QE). It generated an output file which gave me the Total energy and the energy of HOMO and LUMO. 2. Now separately, I ran a 'geometry optimization' calculation (both 'relax' and 'vc-relax': thus 2 different calculations), again on BURAI, and I got an output file, which gives me Total energy and energy of HOMO and LUMO. *I specified nbnd = 8 (no. of bands) for both the above mentioned calulations* I am confused as in which one is correct or more reliable. And also when should we use which calculation? Help is really appreciated. Regards, *Chaman Gupta* Graduate Research Student, *Novosselov Research Group <http://depts.washington.edu/nrglab/>, UW* Graduate Research Student, *Pauzauskie Research Group <https://depts.washington.edu/pzlab/wordpress/>, UW* University of Washington Seattle, *M.S. in Mechanical Engineering* IIT Kharagpur, *B.Tech in Metallurgical and Materials Engineering* *Linked In <https://www.linkedin.com/in/professorchamangupta> | Email <cha...@uw.edu> | **P*: +1 (206) 383-3514
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