[Pw_forum] About output of PDOS calculations of CeO2

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Fri Feb 24 10:36:03 CET 2017 

Dear Phanikumar

PDOS is not affected by orbital occupation. Occupied orbitals in your plot are those below the Fermi level of your system, which is printed in the pw.x 
output.
HTH
Giuseppe
 
On Thursday, February 23, 2017 11:52:01 AM Phanikumar Pentyala wrote:
> 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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> > > 
> > > ********************************************************
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> > > - Article 2 - Le but de toute association politique
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> > > ********************************************************
> > > 
> > >    Giuseppe Mattioli
> > >    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > >    v. Salaria Km 29,300 - C.P. 10
> > >    I 00015 - Monterotondo Stazione (RM), Italy
> > >    Tel + 39 06 90672342 - Fax +39 06 90672316
> > >    E-mail: <giuseppe.mattioli at ism.cnr.it>
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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
> > 
> > _______________________________________________
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********************************************************
- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
   Tel + 39 06 90672342 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
   ResearcherID: F-6308-2012

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