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 <[email protected]> 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 < >> >> [email protected]> 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 >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] >> > http://pwscf.org/mailman/listinfo/pw_forum > > ******************************************************** > - 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: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
