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

[KangYun Song]

Dear Wu F:
        You can try to increase the value of nbnd of scf and nscf.

Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.
 



From: kalamaillist at gmail.com
To: pw_forum at pwscf.org
Date: Sat, 5 Nov 2011 18:53:28 +0800
Subject: [Pw_forum] How to show bands above fermi level in PDOS?






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.
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