[Pw_forum] About output of PDOS calculations of CeO2

Wed Mar 1 14:36:04 CET 2017

Thank you Giuseppe Mattioli

Which line I have to use for drawing *4f* (Ce) orbital PDOS for graph
(above attached file) ? Is it sum of all lines (ldos)?

On Fri, Feb 24, 2017 at 3:06 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Phanikumar
>
> PDOS is not affected by orbital occupation. Occupied orbitals in your plot
> are those below the Fermi level of your system, which is printed in the pw.x
> output.
> HTH
> Giuseppe
>
> On Thursday, February 23, 2017 11:52:01 AM Phanikumar Pentyala wrote:
> > Thank you Giuseppe Mattioli and Paolo Giannozzi
> >
> > The order of orbitals it calculates energy values already discussed by
> > Paolo Giannozzi. But, in my system it contains *4f* have 7 orbitals in
> it.
> > but all will not fill during electron localizations (only first two
> > orbitals). so my doubt was what is the use of remaining line of values in
> > above attached document and which orbital values I have to choose in my
> > graph?
> >
> > Please bare with my technical knowledge because I am not a background
> from
> > science
> >
> > Thank you once again
> >
> >
> > Regards
> > Phanikumar
> >
> >
> > On Wed, Feb 22, 2017 at 7:14 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> >
> > wrote:
> > > The order of Y_{lm}(\theta,\phi) is described here:
> > > http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_
> > > user_guide/node8.html
> > > For l=3 the sequence continues with: P_{3,0}, P_{3,1}cos(\phi),
> > > P_{3,1}sin(\phi), P_{3,2}cos(2\phi), P_{3,2}sin(2\phi),
> > > P_{3,3}cos(3\phi), P_{3,3}sin(3\phi)
> > >
> > > Paolo
> > >
> > > On Wed, Feb 22, 2017 at 2:16 PM, Giuseppe Mattioli
> > >
> > > <giuseppe.mattioli at ism.cnr.it> wrote:
> > > > Dear Phanikumar
> > > > If I understand well your question, the pdos file attached to your
> > >
> > > previous message should contain 9 columns: the energy scale of PDOS,
> the
> > > total 4f
> > >
> > > > PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you
> > >
> > > obtain column 2). As opposed to the l=1 and l=2 cases, the symmetry
> order of
> > >
> > > > orbitals in the l=3 case is not reported in the projwfc manual, but
> > >
> > > maybe there is someone more skilled than me that know the right
> order...
> > >
> > > > HTH
> > > > Giuseppe
> > > >
> > > > On Wednesday, February 22, 2017 05:18:40 PM Phanikumar Pentyala
> wrote:
> > > >> Thnk you Lorenzo Paulatto for quick reply
> > > >>
> > > >> Yes I am doing DFT+U calculations. 4f will be in the valance bands
> of Ce
> > > >> atom. Because of redox property of *Ce*, electron localization take
> > >
> > > place.
> > >
> > > >> Here I am attaching my out put file of PDOS. Also I am using GGA
> (PBE)
> > > >> functional, NORM-CONSERVING potentials for my calculation.
> > > >>
> > > >>
> > > >> On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto <
> > > >>
> > > >> lorenzo.paulatto at impmc.upmc.fr> wrote:
> > > >> > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar
> Pentyala
> > >
> > > wrote:
> > > >> > > My doubt was, cerium electronic structure have only single or
> double
> > > >> > > electron in *f* shell, so can I choose third or fourth line of
> PDOS
> > > >> >
> > > >> > output
> > > >> >
> > > >> > > file or last line (first line belongs to LDOS)?
> > > >> >
> > > >> > Dear Phanikumar,
> > > >> > the pseudopotential you are using for Cerium may or may not have
> the f
> > > >> > electron in valence.
> > > >> >
> > > >> > If the electron is in valence you will have a corresponding file
> > >
> > > after the
> > >
> > > >> > projwfc calculation. But your system will probably be metallica
> and
> > >
> > > have
> > >
> > > >> > all
> > > >> > sort of problems, unless you use DFT+U and know what you are
> doing.
> > > >> >
> > > >> > If it is in the core, you won't be able to compute its pdos (which
> > >
> > > anyway,
> > >
> > > >> > is
> > > >> > a delta function at the atomic state energy). Also your valence
> bands
> > >
> > > will
> > >
> > > >> > miss some feature and probably be not completely correct.
> > > >> > On the other hand, you will be able to get the calculation working
> > >
> > > without
> > >
> > > >> > too
> > > >> > much fiddling.
> > > >> >
> > > >> >
> > > >> > 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
> > >
> > > >> > _______________________________________________
> > > >> > Pw_forum mailing list
> > > >> > Pw_forum at pwscf.org
> > > >> > http://pwscf.org/mailman/listinfo/pw_forum
> > > >
> > > > ********************************************************
> > > > - Article premier - Les hommes naissent et demeurent
> > > > libres et égaux en droits. Les distinctions sociales
> > > > ne peuvent être fondées que sur l'utilité commune
> > > > - Article 2 - Le but de toute association politique
> > > > est la conservation des droits naturels et
> > > > imprescriptibles de l'homme. Ces droits sont la liberté,
> > > > la propriété, la sûreté et la résistance à l'oppression.
> > > > ********************************************************
> > > >
> > > >    Giuseppe Mattioli
> > > >    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > > >    v. Salaria Km 29,300 - C.P. 10
> > > >    I 00015 - Monterotondo Stazione (RM), Italy
> > > >    Tel + 39 06 90672342 - Fax +39 06 90672316
> > > >    E-mail: <giuseppe.mattioli at ism.cnr.it>
> > > >    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> > > >    ResearcherID: F-6308-2012
> > > >
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://pwscf.org/mailman/listinfo/pw_forum
> > >
> > > --
> > > 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
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
> ne peuvent être fondées que sur l'utilité commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la liberté,
> la propriété, la sûreté et la résistance à l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM), Italy
>    Tel + 39 06 90672342 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>    ResearcherID: F-6308-2012
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170301/e9014180/attachment.html>