[Pw_forum] DOS calculation

[Paolo Giannozzi]

On Tuesday 15 February 2005 09:10, Sergey Lisenkov wrote:

> I calculate the DOS using the next region:
>
> Emin=-8.0 Emax=8.0 DeltaE=0.05
>
> But in output file I see the next region:
>
> #  E (eV)   dos(E)     Int dos(E)
>  -8.000  0.1333E+02  0.6664E+00
> .........
>   3.000  0.1065E+02  0.1192E+03
>   3.050  0.1748E+01  0.1192E+03
>
> The question is: why the region is different that I put?

Emax is set to min(Emax, Eup), where Eup is the upper band
energy, plus 3 times the gaussian broadening (if any). There
shouldn't be any eigenvalue beyond 3.05 eV.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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