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 >
CeO2.pdos.pdos_atm#70(Ce)_wfc#4(f)
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