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
