Hi Sohail , Please see carefully the example01 of any versins of the QE. This example tells you how to set K-points for band structure as well as the structure of nscf file. Be sure for band calculation one has to look for the high symmetric K-points.
Best, Kaloni http://cpms.kaust.edu.sa/Pages/People.aspx?t=Current Message: 2 Date: Thu, 19 Jul 2012 13:33:18 +0800 (SGT) From: Sohail Ahmad <[email protected]> Subject: [Pw_forum] Band Structure and nscf calculation To: Plane Wave <pw_forum at pwscf.org> Message-ID: <1342675998.31647.YahooMailClassic at web192202.mail.sg3.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear I ran scf for MoS2 in K_Points Automatic 4X4x4 mesh with 20 nband and followed calculation for band Structure but i observed that sufficient no. of bands are not there;; then i perform nscf calculation for DOS which seems to be alright So i did scf calculation again in K-Points Automatic 12x12x12 with a little increase in nband (keeping it in mind nband = # of VE/2 +20% more in metal) Now i have few questions 1-- While performing band calculation, how should i take K-points ???? K-POINTS AUTOMATIC ???? 12x12x12 1 1 1 ??? or the one which i generated manually (150 Points) ???? 150 ???? ---- ---- ---- 1 ???? ---- ---- ---- 2 ???? like that,,,,,,,,,,,,,,,,,,,,,,,,,,,,,which one is a better option? ???? 2. While performing nscf calculation, should i write it or no ??? restart_mode = 'from_scratch', ??? i believe no as it may take longer time and some convergence conflict ??? but i need confirmation ?? ??? Its mentioned in the user guide, that occupations = tetrahedra for DOS ??? Is it required in every case irrespective of magnetic or non magnetic? ??? 3? i think nscf is required only for DOS, So can i perform nscf calculation befor the post ? ? ? ?? processing calculation of band calculation? ????? ? ? This question i am asking because i am using computational facility of some other??? place which is available to me for short time only and i am running short of time Sohail KKU SAUDI -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120719/9372fcaf/attachment.htm
