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 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]<mailto:[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<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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