[Pw_forum] DOS plot

[lfhuang]

Dear Sang-Hwan:
    In addition to Lan Haiping's words, I introduce you a easy method to plot DOS with Ef=0eV:
    (1) Find the Ef in the output file of self consistent calculation(e.g. Ef=0.0345Ry);
    (2) plot DOS with gnuplot : plot '*.DOS'  using ($1-0.0345):2 with line
         where the 1st column should be Energy and the 2nd column should be the corresponding DOS.
         with ($1-0.0345), the all energy values will go down for 0.0345Ry together, letting the fermi level coincide
         with 0 Ry in the graph.

Best Wishes!

                                                                    Yours Sincerely
                                                                        L.F.Huang 
------
======================================================================
L.F.Huang(黄良锋) lfhuang at theory.issp.ac.cn
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
======================================================================


> Date: Wed, 15 Oct 2008 23:02:14 -0500
> From: ski2 at mail.uh.edu
> Subject: [Pw_forum] DOS plot
> To: pw_forum at pwscf.org
> Message-ID: 
> Content-Type: text/plain; charset="us-ascii"
> 
> Dear All, 
> 
> I have two simple questions about Fermi level and DOS.
> For insulator electronic structure calculations, is the Fermi level evaluated set to the top of a valence band? 
> When DOS plotted, is the Fermi level manually set to zero by shifting the value achieved self consistently in a scf.out file?
> 
> Best Wishes,
> Sang-Hwan
> 
> 
> Department of Chemistry
> University of Houston
> 136 Fleming Building
> Houston, TX 77204-5003
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> ------------------------------
> 
> Message: 2
> Date: Thu, 16 Oct 2008 14:05:22 +0800
> From: "lan haiping" 
> Subject: Re: [Pw_forum] DOS plot
> To: "PWSCF Forum" 
> Message-ID:
> 	
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Hi,
> Actually, you should align with fermi level yourself when preparing  DOS
> plot.
> 
> Regards
> 
> 
> On Thu, Oct 16, 2008 at 12:02 PM,  wrote:
> 
> > Dear All,
> >
> > I have two simple questions about Fermi level and DOS.
> > For insulator electronic structure calculations, is the Fermi level
> > evaluated set to the top of a valence band?
> > When DOS plotted, is the Fermi level manually set to zero by shifting the
> > value achieved self consistently in a scf.out file?
> >
> > Best Wishes,
> > Sang-Hwan
> >
> >
> > Department of Chemistry
> > University of Houston
> > 136 Fleming Building
> > Houston, TX 77204-5003
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> 
> 
> -- 
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
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