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

[idoldog]

hi Lorenzo Paulatto,

Thank you for your kindly help. I used different smearing. I correct them and try again.


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李飞 硕士研究生
南开大学化学学院    
天津市南开区卫津路94号
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2009-03-07

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发件人：Lorenzo Paulatto
发送日期：2009-03-07 01:43:16
收件人：PWSCF Forum
抄送：
主题：Re: [Pw_forum] The top of VB in total DOS differ from one inprojection DOS

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.

cheers

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
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