[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
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