[Pw_forum] About output of PDOS calculations of CeO2

[Paolo Giannozzi]

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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>
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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