[Pw_forum] Electronic band structure calculation of Si using supercell

phs157144 phs157144 at iitd.ac.in
Fri Mar 17 07:35:43 CET 2017


Hi every one ,
    I am new to Quantum Espresso and using v.6.0 (svn rev. 13079). I was 
doing the band structure calculation of Si using  supercell and obtained 
the electronic band structure and DOS ( 
https://www.dropbox.com/s/shh289r33uod32e/Si111.pdf?dl=0 ). The result 
is showing two band gaps,one at the fermi level and the other one is 
near -2 eV . The band gap at the fermi level  seems to be direct. Am I 
doing wrong? I have attached my input file:
https://www.dropbox.com/s/vqml9lq6v4pnr1w/Si111.sh?dl=0
Please comment.

-- 
Ruhul Amin
M.Sc,physics
IIT Delhi



More information about the users mailing list