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

[koushik pal]

Thanks Prof. Paulatto and Prof. Giannozzi for the clarification.

With Regards,
Koushik
JNCASR
Bangalore-560064
>
> 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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Message: 5
Date: Thu, 02 May 2013 15:47:01 +0200
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Subject: Re: [Pw_forum] Charge density at any k-point in the Brillouin
        zone
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1367502421.5282.1.camel at fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Thu, 2013-05-02 at 18:27 +0530, koushik pal wrote:

> 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?

kpoint is the index of k-points as they appear in the output of pw.x

P.

--
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222
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