[Pw_forum] About output of PDOS calculations of CeO2

[Lorenzo Paulatto]

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
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