?Hi, thanks for hepl what are the values k-points ??that? can I use in this case thanks
? DEBBICHI Mourad Unit? de Recherche Physique des Solides,99/UR/13-19, D?partement de Physique, Facult? des Science de Monastir, Avenue de l'Environnement 5019, Monastir Tunisie. t?l:+21697487042 mourad_fsm at yahoo.fr ----- Mail transf?r? ----- De?: "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> ??: pw_forum at pwscf.org Envoy? le : Vendredi 21 Octobre 2011 8h50 Objet?: Pw_forum Digest, Vol 52, Issue 61 Send Pw_forum mailing list submissions to ??? pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://www.democritos.it/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to ??? pw_forum-request at pwscf.org You can reach the person managing the list at ??? pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: ? 1. Re: error band structure of ZnO (Paolo Giannozzi) ? 2. Re: error band structure of ZnO (Lorenzo Paulatto) ---------------------------------------------------------------------- Message: 1 Date: Fri, 21 Oct 2011 09:10:39 +0200 From: Paolo Giannozzi <[email protected]> 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" <[email protected]> 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 ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 52, Issue 61 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111021/caaeb7b1/attachment.htm
