[QE-users] order of the quantum number mj in the pDOS output

[Elio Physics]

Dear Thomas

Thank you . I have realized that after posting the question here . The pdos should most probably be in that order too.


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________________________________
From: Thomas Brumme <tbrumme at msx.tu-dresden.de>
Sent: Thursday, July 8, 2021 6:10:19 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>; Elio Physics <Elio-Physics at live.com>
Subject: Re: [QE-users] order of the quantum number mj in the pDOS output


Dear Elie,


looking at the beginning of one of my outputs of projwfc.x I can see that the states are always ordered

ascending, i.e., beginning the lowest m_j. Thus, I guess that the order is -3/2, -1/2, 1/2, 3/2

Really in the beginning it is written "Atomic states used for projection"...


Regards


Thomas


On 7/8/21 12:57 AM, Elio Physics wrote:
Dear all,

I am trying to extract the partial density of states of a system in the presence of the spin orbit coupling (SOC). For example in the j=3/2 file, we  have four columns as expected:

     pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4
    0.000E+00  0.000E+00  0.000E+00  0.000E+00
    0.000E+00  0.000E+00  0.000E+00  0.000E+00
   0.000E+00  0.000E+00  0.000E+00  0.000E+00

Which column corresponds to which mj value? What is the underlying order? Is it -3/2, -1/2, 1/2, 3/2 or -3/2 3/2, -1/2, 1/2?

I tried to look at the PROJWFC documentation online but could not get a direct answer for the SOC case. Any help would be appreciated.

Thanks in advance

Elie
Federal University of Rondonia
Brazil.



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