Thank you Giuseppe Mattioli Which line I have to use for drawing *4f* (Ce) orbital PDOS for graph (above attached file) ? Is it sum of all lines (ldos)?
On Fri, Feb 24, 2017 at 3:06 PM, Giuseppe Mattioli < [email protected]> wrote: > > 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 <[email protected]> > > > > 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 > > > > > > <[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 > > ******************************************************** > - 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 >
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