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
