[Wien] rutile DOS

[Rocquefelte]

Did you change the emin value in the case.int file ?
By default Emin = -0.5 Ry, so you must change this value to -1.5 Ry for 
instance.

Title
 -1.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
    1                      NUMBER OF DOS-CASES specified below
    0    1   total         atom, case=column in qtl-header, label

Regards

Xavier




Liberti, Emanuela a écrit :
>
> Dear Wien2k users and developers,
>
> I  am running Wien2k_08 using a Windows XP terminal and connecting to 
> a Linux server using Putty and Cygwin.
>
> I am calculating the DOS of TiO_2 rutile using the /w2web/ interface.
>
> The calculated DOS is provided in the energy range -10 -- 15 eV, 
> whereas the lowest valence bands ( -17 eV) are not displayed. I 
> increased the energy range in case.in1 (as suggested in the FAQ's), 
> rerun the SCF and tetra via interface and nothing changed.  
>
> Can you please help me?   
>
> With kind regards,
>
> Emanuela Liberti
>
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>
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