On Jul 27, 2012, at 10:39 , Davide Tiana wrote:
> As remembered in many QE tutorials, weights are meaningless in NSCF
> calculations such as band ones.
yes and no, actually.
'nscf' calculation. The output data is meant to be used in subsequent
calculations performing integrals over the BZ (e.g.
I think k point weight affects the DOS result.
regards,
franklin
> Date: Fri, 27 Jul 2012 09:39:54 +0100
> From: d.tiana at bath.ac.uk
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] k points weights
>
> As remembered in many QE tutorials, weights are m
server.
Regards
Davide
>
> Message: 1
> Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
> From: Sohail Ahmad
> Subject: [Pw_forum] k points weights
> To: Plane Wave
> Message-ID:
> <1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
> Conte
Message: 1
Date: Thu, 26 Jul 2012 19:10:07 +0800 (SGT)
From: Sohail Ahmad
Subject: [Pw_forum] k points weights
To: Plane Wave
Message-ID:
<1343301007.14468.YahooMailClassic at web190902.mail.sg3.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear Pw users
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-es
On Thu, Jul 26, 2012 at 1:10 PM, Sohail Ahmad
wrote:
>
> 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
