[Pw_forum] About output of PDOS calculations of CeO2

[Phanikumar Pentyala]

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
> >> >
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> >    Giuseppe Mattioli
> >    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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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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