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

[Thomas Brumme]

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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-- 
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.brumme at tu-dresden.de

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