Hi Cyrille, thank you very much. That's what I'm looking for.
Best, Ryky -------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Fri, Mar 3, 2017 at 9:34 AM, BARRETEAU Cyrille <[email protected]> wrote: > Hi Ryky > > In electrons.f90 you will find that the one-electron that is plotted is > not the eband but (eband+deband) > WRITE( stdout, 9060 ) & > ( eband + deband ), ehart, ( etxc - etxcc ), ewld > > If you want to extract the eband alone you should modify the code to print > eband. > > Cyrille > > > > ======================== > *Cyrille Barreteau* > CEA Saclay, IRAMIS, SPEC Bat. 771 > 91191 Gif sur Yvette Cedex, FRANCE > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > +33 1 69 08 38 56 <+33%201%2069%2008%2038%2056> /+33 6 47 53 66 52 > (mobile) > email: [email protected] > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > ======================== > ------------------------------ > *De :* [email protected] [[email protected]] de la part > de Ryky Nelson [[email protected]] > *Envoyé :* vendredi 3 mars 2017 09:23 > *À :* PWSCF Forum > *Objet :* Re: [Pw_forum] Band Energy? > > Hi Lorenzo, > > thanks for the response. However, it doesn't seem the quantity I'm looking > for. By any chance do you know where I can find a detailed description of > these terms (one-electron, hartree, xc, etc.), perhaps in some > documentation? Thanks again! > > Best, > Ryky > > > > > -------------------------------------------- > Ryky Nelson > Institut für Anorganische Chemie > RWTH Aachen University > > On Thu, Mar 2, 2017 at 12:26 PM, Lorenzo Paulatto < > [email protected]> wrote: > >> On Thursday, March 2, 2017 10:36:22 AM CET Ryky Nelson wrote: >> > could anyone tell me if QE writes out band energy, i.e. the sum of >> > kohn-sham eigenvalues up to the fermi level, somewhere in one of its >> output >> > files? I was trying to find it in stdout but it's not there. Or is >> there a >> > way, perhaps by setting up a flag, to to tell pw.x to print this value? >> > Thanks in advance! >> >> I think the "one-electron energy" term, printed on output, is what you're >> looking for. You cna have it printed at each iteration, setting iprint=1 >> >> hth >> >> >> -- >> Dr. Lorenzo Paulatto >> IdR @ IMPMC -- CNRS & Université Paris 6 >> phone: +33 (0)1 442 79822 / skype: paulatz >> www: http://www-int.impmc.upmc.fr/~paulatto/ >> mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 >> >> _______________________________________________ >> 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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