converging nband?
Posted: Sun Mar 06, 2016 12:53 am
Hi all,
I need to calculate the optical absorption of SrTiO3. I found when I use "bs_loband=1" and "nband=20", the results looks good compared with experiment. But when I increase # of band (e.g. nband=30)which the curve should get converge I noticed results go bad compared with experiment. My question is what parameters should I also change in order to get good results as when "nband=20"?? FYI see the attached inputs.
Thank you all!
I need to calculate the optical absorption of SrTiO3. I found when I use "bs_loband=1" and "nband=20", the results looks good compared with experiment. But when I increase # of band (e.g. nband=30)which the curve should get converge I noticed results go bad compared with experiment. My question is what parameters should I also change in order to get good results as when "nband=20"?? FYI see the attached inputs.
Thank you all!