[Wien] problem with DOS calculations

[Laurence Marks]

Does it work for 1 k-point?

On Thu, Feb 25, 2010 at 10:28 AM, Stefaan Cottenier
<Stefaan.Cottenier at ugent.be> wrote:
>
>> Addendum: you can take the intermediate output, put them into a
>> spreadsheet such as Excel and plot the dos yourself with some
>> broadening -- it works but is not so convenient.
>
> Two comments on this:
>
> 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG)
>
> 2) there is a very robust integration of the DOS plotted in case.outputt.
> Even if the energy step is too large to see a spike, it will appear clearly
> as a sudden jump of the integrated value.
>
> Stefaan
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.