<div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif">Thank you<span name="Giuseppe Mattioli" class="gmail-gD"> Giuseppe Mattioli<br><br></span></div><div class="gmail_default" style="font-family:times new roman,serif"><span name="Giuseppe Mattioli" class="gmail-gD">Which line I have to use for drawing <b>4f</b> (Ce) orbital PDOS for graph (above attached file) ? Is it sum of all lines (ldos)? <br></span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Feb 24, 2017 at 3:06 PM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Phanikumar<br>
<br>
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<br>
output.<br>
HTH<br>
Giuseppe<br>
<span class=""><br>
On Thursday, February 23, 2017 11:52:01 AM Phanikumar Pentyala wrote:<br>
> Thank you Giuseppe Mattioli and Paolo Giannozzi<br>
><br>
> The order of orbitals it calculates energy values already discussed by<br>
</span>> Paolo Giannozzi. But, in my system it contains *4f* have 7 orbitals in it.<br>
<div class="HOEnZb"><div class="h5">> but all will not fill during electron localizations (only first two<br>
> orbitals). so my doubt was what is the use of remaining line of values in<br>
> above attached document and which orbital values I have to choose in my<br>
> graph?<br>
><br>
> Please bare with my technical knowledge because I am not a background from<br>
> science<br>
><br>
> Thank you once again<br>
><br>
><br>
> Regards<br>
> Phanikumar<br>
><br>
><br>
> On Wed, Feb 22, 2017 at 7:14 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><br>
><br>
> wrote:<br>
> > The order of Y_{lm}(\theta,\phi) is described here:<br>
> > <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/Doc/pp_</a><br>
> > user_guide/node8.html<br>
> > For l=3 the sequence continues with: P_{3,0}, P_{3,1}cos(\phi),<br>
> > P_{3,1}sin(\phi), P_{3,2}cos(2\phi), P_{3,2}sin(2\phi),<br>
> > P_{3,3}cos(3\phi), P_{3,3}sin(3\phi)<br>
> ><br>
> > Paolo<br>
> ><br>
> > On Wed, Feb 22, 2017 at 2:16 PM, Giuseppe Mattioli<br>
> ><br>
> > <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
> > > Dear Phanikumar<br>
> > > If I understand well your question, the pdos file attached to your<br>
> ><br>
> > previous message should contain 9 columns: the energy scale of PDOS, the<br>
> > total 4f<br>
> ><br>
> > > PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you<br>
> ><br>
> > obtain column 2). As opposed to the l=1 and l=2 cases, the symmetry order of<br>
> ><br>
> > > orbitals in the l=3 case is not reported in the projwfc manual, but<br>
> ><br>
> > maybe there is someone more skilled than me that know the right order...<br>
> ><br>
> > > HTH<br>
> > > Giuseppe<br>
> > ><br>
> > > On Wednesday, February 22, 2017 05:18:40 PM Phanikumar Pentyala wrote:<br>
> > >> Thnk you Lorenzo Paulatto for quick reply<br>
> > >><br>
> > >> Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce<br>
> > >> atom. Because of redox property of *Ce*, electron localization take<br>
> ><br>
> > place.<br>
> ><br>
> > >> Here I am attaching my out put file of PDOS. Also I am using GGA (PBE)<br>
> > >> functional, NORM-CONSERVING potentials for my calculation.<br>
> > >><br>
> > >><br>
> > >> On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto <<br>
> > >><br>
> > >> <a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a><wbr>> wrote:<br>
> > >> > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala<br>
> ><br>
> > wrote:<br>
> > >> > > My doubt was, cerium electronic structure have only single or double<br>
> > >> > > electron in *f* shell, so can I choose third or fourth line of PDOS<br>
> > >> ><br>
> > >> > output<br>
> > >> ><br>
> > >> > > file or last line (first line belongs to LDOS)?<br>
> > >> ><br>
> > >> > Dear Phanikumar,<br>
> > >> > the pseudopotential you are using for Cerium may or may not have the f<br>
> > >> > electron in valence.<br>
> > >> ><br>
> > >> > If the electron is in valence you will have a corresponding file<br>
> ><br>
> > after the<br>
> ><br>
> > >> > projwfc calculation. But your system will probably be metallica and<br>
> ><br>
> > have<br>
> ><br>
> > >> > all<br>
> > >> > sort of problems, unless you use DFT+U and know what you are doing.<br>
> > >> ><br>
> > >> > If it is in the core, you won't be able to compute its pdos (which<br>
> ><br>
> > anyway,<br>
> ><br>
> > >> > is<br>
> > >> > a delta function at the atomic state energy). Also your valence bands<br>
> ><br>
> > will<br>
> ><br>
> > >> > miss some feature and probably be not completely correct.<br>
> > >> > On the other hand, you will be able to get the calculation working<br>
> ><br>
> > without<br>
> ><br>
> > >> > too<br>
> > >> > much fiddling.<br>
> > >> ><br>
> > >> ><br>
> > >> > hth<br>
> > >> ><br>
> > >> > --<br>
> > >> > Dr. Lorenzo Paulatto<br>
> > >> > IdR @ IMPMC -- CNRS & Université Paris 6<br>
> > >> > phone: +33 (0)1 442 79822 / skype: paulatz<br>
> > >> > www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a><br>
> > >> > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris<br>
> ><br>
> > Cédex 05<br>
> ><br>
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> > > Giuseppe Mattioli<br>
> > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> > > v. Salaria Km 29,300 - C.P. 10<br>
> > > I 00015 - Monterotondo Stazione (RM), Italy<br>
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> > > E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
> > > <a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/" rel="noreferrer" target="_blank">http://www.ism.cnr.it/en/<wbr>staff/giuseppe-mattioli/</a><br>
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> ><br>
> > --<br>
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> > Phone +39-0432-558216, fax +39-0432-558222<br>
> ><br>
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<br>
******************************<wbr>**************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et égaux en droits. Les distinctions sociales<br>
ne peuvent être fondées que sur l'utilité commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la liberté,<br>
la propriété, la sûreté et la résistance à l'oppression.<br>
******************************<wbr>**************************<br>
<br>
Giuseppe Mattioli<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
v. Salaria Km 29,300 - C.P. 10<br>
I 00015 - Monterotondo Stazione (RM), Italy<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
<a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/" rel="noreferrer" target="_blank">http://www.ism.cnr.it/en/<wbr>staff/giuseppe-mattioli/</a><br>
ResearcherID: F-6308-2012<br>
</div></div></blockquote></div><br></div>