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

[Zhiping Xu]

Sorry, that a typo in the previous email
it should be kpoint = 1 (Gamma point)
thank you Gabriele
On Tue, 2008-12-16 at 12:14 +0100, Gabriele Sclauzero wrote:
> 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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>