[Pw_forum] The top of VB in total DOS differ from one in projection DOS

Lorenzo Paulatto paulatto at sissa.it
Fri Mar 6 18:42:37 CET 2009

On Fri, 06 Mar 2009 18:13:29 +0100, idoldog <idoldog at gmail.com> wrote:
> I want to know where my mistakes are and how to solve them.

In order to compute the DOS, dos.x uses, per default, the same kind of smearing used in the SCF calculation; if it is MV or MP, it can deal some small negative DOS. Conversely, projwfc.x uses, per default, the simple gaussian smearing, which cannot produce negative DOS.

Have a check at your input files, and see if you are using the different smearing choices consistently.


Lorenzo Paulatto
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skype: paulatz
www:   http://people.sissa.it/~paulatto/

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