[Pw_forum] About output of PDOS calculations of CeO2

[Phanikumar Pentyala]

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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