[Pw_forum] Band Energy?

[Ryky Nelson]

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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