Message: 1 Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT) From: Sohail Ahmad <[email protected]> Subject: [Pw_forum] k points weights To: Plane Wave <pw_forum at pwscf.org> Message-ID: <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com> Content-Type: text/plain; charset="iso-8859-1"
Dear Pw users In example 01 of version QE-4.2.3 In band.in file k points are given as ?K_POINTS ?28 ?? 0.0 0.0 0.0 1.0 ?? 0.0 0.0 0.1 1.0 ?? 0.0 0.0 0.2 1.0 while in lab exercise2 day1 (given by Prof Shobhana Narasimhan on july 20, 2009) tutorial held in Santa Barbara http://media.quantum-espresso.org/santa_barbara_2009_07/ 36 ?? 0.5 0.5 0.5? 1 ?? 0.4 0.4 0.4? 2 ?? 0.3 0.3 0.3? 3 ?? 0.2 0.2 0.2? 4 ?? 0.1 0.1 0.1? 5 Now my question is whether i should write weights or the simply serial no. in band.in file i believe it should be its weitghs then the question is how to claculate Sohail Ahmad King Khalid University Saudi Arbia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120726/884eff25/attachment-0001.htm >the question is how to claculate use kpoints.x command. Kaloni http://cpms.kaust.edu.sa/Pages/People.aspx -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120726/e85ee7c8/attachment.htm
