[Pw_forum] Tr : Pw_forum Digest, Vol 52, Issue 61

[mohnish pandey]

Dear Debbichi,

The k-point grid for the phonon calculation depends upon the symmetry
direction in which you want to plot the band structure. Please see some
basic solid state physics book for the same. You will get the better idea.
And use fine mesh for better calculation. Information will be available in
Marder's solid state physics book, and some basic crystallography books...

On Fri, Oct 21, 2011 at 2:04 PM, debbichi mourad <mourad_fsm at yahoo.fr>wrote:

>  Hi,
> thanks for hepl
> what are the values k-points ​​that  can I use in this case
> thanks
>
> DEBBICHI Mourad
> Unité de Recherche Physique des Solides,99/UR/13-19,
> Département de Physique, Faculté des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> tél:+21697487042
> mourad_fsm at yahoo.fr
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> *Objet :* Pw_forum Digest, Vol 52, Issue 61
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>   1. Re: error band structure of ZnO (Paolo Giannozzi)
>   2. Re: error band structure of ZnO (Lorenzo Paulatto)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Fri, 21 Oct 2011 09:10:39 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] error band structure of ZnO
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1319181039.31930.6.camel at fe12lx.fisica.uniud.it>
> Content-Type: text/plain
>
> On Fri, 2011-10-21 at 11:20 +0530, mohnish pandey wrote:
>
>
> > The automatically generated k-points may not be in the
> > high symmetry direction in which one may want to plot
> > the band structure
>
> autimatically generated k-points form a uniform grid
> in the Brillouin Zone. Typically they aren't suitable
> for a band structure plot
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Fri, 21 Oct 2011 09:16:37 +0200
> From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] error band structure of ZnO
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <op.v3ow5zvw5jfbqb at paulax>
> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
> In data 21 ottobre 2011 alle ore 07:50:39, mohnish pandey
> <mohnish.iitk at gmail.com> ha scritto:
> > The automatically generated k-points may not be in the high symmetry
> > direction in which one may want to plot the band structure. Am I right?
>
>
> Indeed, i did not notice it was a band calculation.. yet the points chosen
>
> by Debbichi are not forming a typical BZ path either; I guess everybody is
>
> free to put his k-points wherever he wishes :-)
>
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:  http://www.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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