[Pw_forum] PDOS output for spin-orbit calculation

[Mohsen Modaresi]

Hi Hank,

In the end of projwfc input filediscription you can find enough usefull
information about the order of mi states.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html

Also you should know in the presence of SOC the PDOS is some how more
complicated and spherical harminics are not eigen states of system and QE
uses total angular momentum (j), please see,
A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106

Best,

On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley <hseeley at uoregon.edu> wrote:

> Dear Users,
>
> I'm having some difficulty understanding the what the output files from
> projwfc.x are actually showing. I've searched through the forum and
> couldn't find a very informative answer regarding this question. The
> projwfc.x input file documentation is not very helpful either, but
> perhaps my understanding of total angular momentum eigenfunctions is the
> limiting factor.
>
> I currently have output files named (for example):
> prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)
>
> With data headers:
> # E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4
>
> Now the first two columns are easy to understand, but the remaining four
> don't make sense to me. I've gathered that they refer to different m_j
> states, but they are labeled 1,2,3,4 and this confuses me. Also, #'s 1/4
> are identical, as are 2/3. I'm assuming this is because I didn't specify
> a starting magnetization.
>
> What exactly do these four pdos atomic states represent?
>
>
> Thank you very much,
> Hank Seeley
> Chemistry PhD student
> University of Oregon
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-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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