[Pw_forum] PDOS output for spin-orbit calculation

[Henry J Seeley]

Thank you for your swift reply.

I tried looking through the input file description, and I did not 
understand exactly what I was reading. I was under the impression that 
the section titled "Orbital Order" was only for non-spin orbit 
calculations. I think my understanding of total angular momentum is 
hurting me here.

Is there a way to project the wavefunctions I obtained from a spin-orbit 
scf onto the classical AO states (px,py,pz) using projwfc.x?

Thank you,
Hank Seeley


On 2015/10/09 13:48, Mohsen Modaresi wrote:
> 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
> [2]
> 
> 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
> 
> Links:
> ------
> [1] http://pwscf.org/mailman/listinfo/pw_forum
> [2] 
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html
> 
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