[Pw_forum] Charge density at any k-point in the Brillouin zone

[xirainbow]

Dear Koushik:
           In the following website, I gave an example of graphene
nano-ribbon. I hope it is useful to you   ：）
http://blog.sina.com.cn/s/blog_5f15ead20100d3wp.html

On Sat, May 4, 2013 at 1:37 PM, koushik pal
<koushik.pal.physics at gmail.com>wrote:

> Dear Prof. Paulatto,
> I want to know one more thing about charge density visualization. If I
> have understood properly your answer , to visualize the contribution from a
> specific point "k" and band "n", which is the square modulus of the
> wavefunction
> \psi_{k,n}, first I have to do a scf calculation on a regular k-mesh,
> secondly I have to do a nscf calculation at that particular "kpoint" in the
> BZ and then I have to run pp.x  with "plot_num =7" and "*kpoint =1" (is
> this correct?*).
> I am not sure about *"kpoint=1"* because in the scf output file
> "kpoint=1" means the \Gamma point.
>
> Thanks a lot.
>
> With Regards,
> Koushik
> MS student
> JNCASR
> Bangalore-560064
> India
>
>
> > Dear PW users,
> > I need some clarifications on the input file of pp.x. In the &inputpp
> > namelist, what does the "kpoint" mean?
> > To be specific, If I want to visualize the charge density of a
> > particular band ("kband") at any arbitrary k-point in the Brillouin
> > zone (e.g at Gamma (0, 0, 0) and Z(0, 0, 0.5)) what "kpoint" (integer)
> > values should I specify  in each case in the &inputpp namelist?
> > Thanks in advance.
> Dear Koushik,
> the charge density is obtained after a sum over the occupied k-points
> and bands, so you cannot print it for a single k-point.
>
> On the other hand, you can plot the contribution from a specific point
> "k" and band "n", which is the square modulus of the wavefunction
> \psi_{k,n}.
>
> The value of "kpoint" in &inputpp is the index of the k-point, as listed
> in the output of pw.x. If you want to plot a specific point that is not
> in the list you will have to do a nscf calculation first.
>
> best regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> -- *
> *
>
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>



-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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