[Pw_forum] How to show bands above fermi level in PDOS?

WF kalamaillist at gmail.com
Sat Nov 5 11:53:28 CET 2011


Hello everyone,

         I am calculating PDOS of an insulator. In the initial SCF, keyword
'nbnd' is not specified. A NSCF calculation, still without 'nbnd' keyword,
is done to get Fermi level. And in the later PDOS calculation, no band above
Fermi level is showed. If I need to show some bands above Fermi level, from
where should I restart my calculation? Is it necessary to rerun SCF with a
large 'nbnd' or there are some quicker way to do it ?

         Thanks.

 

------------------------------------

Wu F,

College of Chemistry and Molecular Engineering,

Peking University.

------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111105/148f1fa6/attachment.html>


More information about the users mailing list