[Pw_forum] In consistence between plotnum = 7/10 (PP.x)

[Gabriele Sclauzero]

Dear Zhiping
Zhiping Xu wrote:
> Hi all:
>   I performed projected DOS calculation for the valence and conduction bands
> using two different approaches:
> (1) plotnum = 7, kpoint = 0 (Gamma point), kband around nelectrons/2

If the gamma point is the first k-point in the list (check pw.x output) you should specify 
kpoint = 1, NOT kpoint = 0. In principle you should get an error message if you actually 
used the an invalid kpoint index.

from PP/local_dos.f90:

   if ( (iflag == 0) .and. ( kpoint < 1 .or. kpoint > nks ) ) &
        call errore ('local_dos', 'wrong kpoint specified', 1)

Regards

Gabriele


> (2) plotnum = 10, by setting Emin and Emax contaning most part of the band
> 
>   The second method gives reasonable results, while the first one is shifted by
> 1 band. Any idea on this? Thanks.
> Best,
> Zhiping
> 
> 
> 
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