Density of State of Insulator
Posted: Wed Jun 20, 2012 7:03 pm
Hi！In order to calculate the electronic density of state of an insulator, I followed the help file of "prtdos":
First do an scf calculation, then set iscf=-3 and prtdos.
However, even if the scf calculation leads to a band gap, and a good plot of band structure, it does not show a gap in DoS.
Is there anything possibly wrong?
What's more, another issue: the prtdos =1,2 have quite different features. Which of them shall I trust?
Thank you very much in advance.
First do an scf calculation, then set iscf=-3 and prtdos.
However, even if the scf calculation leads to a band gap, and a good plot of band structure, it does not show a gap in DoS.
Is there anything possibly wrong?
What's more, another issue: the prtdos =1,2 have quite different features. Which of them shall I trust?
Thank you very much in advance.