[Pw_forum] k points weights

Thaneshwor Kaloni tkaloni at gmail.com
Thu Jul 26 20:20:37 CEST 2012


Message: 1
Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
Subject: [Pw_forum] k points weights
To: Plane Wave <pw_forum at pwscf.org>
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        <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
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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
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>the question is how to claculate

use kpoints.x command.

Kaloni
http://cpms.kaust.edu.sa/Pages/People.aspx
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