hi, u can use gnubans in Utiil-siesta for plotting bandstructure . u first compile gunbands.f then use below command: gnubands <agnr.bands> agnr.bands.dat
________________________________ From: Dr. Amar Bahadur <[email protected]> To: [email protected] Sent: Wednesday, March 6, 2013 9:59 AM Subject: [SIESTA-L] Regarding band gap calculation Dear Siesta Users, I run the agnr .fdf file in Siesta. Now, how is the energy gap between valence band and conduction band (band gap) is calculated? The .fdf, .bands, .DOS and .EIG files are attached. Help me. -- Kind Regards. ================== Dr. Amar Bahadur (Department of Physics) Kamla Nehru Institute of Physical and Social Sciences, Sultanpur- 228 118 (U.P.) India Email: [email protected] Mob.-+91-9451431428, 9044160486
