[Wien] DOS-Question -Fe

[thomas.mazet]

On Tue, 16 Dec 2003, Sherif Yehia wrote:

> Dear Wien user
> 
>   I would like to learn how to plot (DOS) I started
> with Fe following 
> Prof. S. Cottenier Chapter 6 page 28 with the
> following case.int file
> bcc-Fe
>  -0.50 0.001 3.000 0.003   EMIN, DE, EMAX,
> Gauss-broadening(>;de)
>     7                      NUMBER OF DOS-CASES
> specified below
>     0    1   Cryst-tot     atom, case=column in
> qtl-header, label
>     1    1   Fe-tot  
>     1    2   Fe-s
>     1    3   Fe-p
>     1    4   Fe-d
>     1    7   Fe-F 
>     2    1   Inter  
> 
> 1-I used case 6 to get the plot for Fe-f dos
> the attached file for f-dos is different than the one
> in the note
> is it labeling problem or I did something wrong? I
> used for my calculation
> 2000 k with the latest version of Wien2k
> I hope someone can clarify my mistakes

Yes it is just not correctly labeled.

Thomas