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

[debbichi mourad]

 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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Today's Topics:

   1. Re: error band structure of ZnO (Paolo Giannozzi)
   2. Re: error band structure of ZnO (Lorenzo Paulatto)


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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




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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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