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.
Robert Hembree Quantum Theory Project From: [email protected] [mailto:[email protected]] On Behalf Of Sadegh Ghaderzadeh Sent: Tuesday, December 30, 2014 1:11 AM To: PWSCF Forum Subject: Re: [Pw_forum] Basis sets (plane wave) Dear Axel, 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 <[email protected] <mailto:[email protected]> > wrote: On Dec 30, 2014 5:54 AM, "Sadegh Ghaderzadeh" <[email protected] <mailto:[email protected]> > 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. Axel. > > Thank in advance > > Sadegh Ghaderzadeh > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] <mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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