[Wien] problem with DOS calculations

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Thu Feb 25 17:28:24 CET 2010


> 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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