[Pw_forum] Band Energy?

[Ryky Nelson]

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 <cyrille.barreteau at cea.fr>
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:     cyrille.barreteau at cea.fr
> Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ========================
> ------------------------------
> *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> 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
>>
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>
>
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