[Pw_forum] Band Energy?

[BARRETEAU Cyrille]

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
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+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email:     cyrille.barreteau at cea.fr
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
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________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Ryky Nelson [nelson.ryky at gmail.com]
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 <lorenzo.paulatto at impmc.upmc.fr<mailto:lorenzo.paulatto at impmc.upmc.fr>> 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<tel:%2B33%20%280%291%20442%2079822> / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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