[Pw_forum] Basis sets (plane wave)
hembreerofphysics at gmail.com
Tue Dec 30 07:14:12 CET 2014
Getting the expansion coefficients isn’t very difficult. I found the easiest way for me was to use pw_export.x and then look at the resulting xml file. If you dig through the pw_export.x code you can work out how to access them more directly.
Quantum Theory Project
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Sadegh Ghaderzadeh
Sent: Tuesday, December 30, 2014 1:11 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Basis sets (plane wave)
Thanks for reply.
You are right. So I should search for the expansion coefficients in the output file, right?
How can I find them in the output file?
On Tue, Dec 30, 2014 at 8:57 AM, Axel Kohlmeyer <akohlmey at gmail.com <mailto:akohlmey at gmail.com> > wrote:
On Dec 30, 2014 5:54 AM, "Sadegh Ghaderzadeh" <sa.ghaderzadeh at gmail.com <mailto:sa.ghaderzadeh at gmail.com> > wrote:
> Dear QE users,
> I have a simple question. How can I find the file(s) containing basis sets (plane waves)? I mean, where is the file in the installation directory?
There is/are no such file(s). There is no need. The basis sets are uniquely defined by the energy cutoff.
> Thank in advance
> Sadegh Ghaderzadeh
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> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
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