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: [email protected]
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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