[Pw_forum] Band Energy?

[Ryky Nelson]

Hi Paolo,

thank you for the description. The previous email from Cyrille already
answered my question.

Best,
Ryky




--------------------------------------------
Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Fri, Mar 3, 2017 at 9:44 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> The output message is sufficient to identify all the terms:
>  ---
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =       4.83378641 Ry
>      hartree contribution      =       1.08429090 Ry
>      xc contribution           =      -4.81281466 Ry
>      ewald contribution        =     -16.89975858 Ry
> ---
> So: the first term is \sum_v <\psi_v | T + Vion |\psi_v>; the
> following terms are the Hartree, exchange correlation, Ewald
> contributions to the total energy, as usually defined in the
> literature. The sum of eigenvalues is computed but not printed. See
> variable "eband" in electrons.f90 and related comments
>
> Paolo
>
> On Fri, Mar 3, 2017 at 9:23 AM, Ryky Nelson <nelson.ryky at gmail.com> wrote:
> > 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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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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