QuantumATK => General Questions and Answers => Topic started by: rvgr on January 17, 2015, 07:10
Title: problem with band gap calculation
Post by: rvgr on January 17, 2015, 07:10
i have run script but it show following error "name 'band gap' is not defined" is there any another method to find out direct and indirect band gap i have try through band structure analysis i have run effective maas with default setting but it does not show indirect and direct band gap its show only particular band eV(e.g :band 0 = x eV)
Title: Re: problem with band gap calculation
Post by: Umberto Martinez on January 17, 2015, 18:54
the attached script works fine... no errors there.
Title: Re: problem with band gap calculation
Post by: rvgr on January 18, 2015, 07:16
is there any other way to find band gap? because i dont get result by this script.
Title: Re: problem with band gap calculation
Post by: Umberto Martinez on January 18, 2015, 19:21
You do. Maybe it helps if you change the last line to
Code
print "Indirect band gap: ", ind_gap
and find the corresponding line in your log file
Another way, you can measure it directly from the Bandstructure analyzer plot :)
Title: Re: problem with band gap calculation
Post by: rvgr on January 19, 2015, 17:15
gettting this error when run script
Title: Re: problem with band gap calculation
Post by: Anders Blom on January 19, 2015, 21:49
Probably your NC file which you are nlsave-ing into is corrupted. Try saving into another file.