Dear sir I am new at QE want to solve my Graphene problem with QE,Is it possible to solve with this software sir,or not. with regards
Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Birla Institute of Technology & Science,* Pilani Pilani 333031, Rajasthan, India On Tue, Dec 30, 2014 at 11:24 PM, Sadegh Ghaderzadeh < [email protected]> wrote: > Dear Robert Hembree, > > Thank you very much for your attention and guidance. > > Regards > Sadegh Ghaderzadeh > Isfahan university of technology > > On Tue, Dec 30, 2014 at 9:44 AM, Robert Hembree < > [email protected]> wrote: > >> 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]> >> wrote: >> >> >> On Dec 30, 2014 5:54 AM, "Sadegh Ghaderzadeh" <[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] >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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