[Pw_forum] About output of PDOS calculations of CeO2

[Giuseppe Mattioli]

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                            
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