That makes sense. Thank you so much for such a detailed reply. On Thu, Oct 4, 2018, 2:47 AM Lucas Nicolás Lodeiro Moraga < [email protected]> wrote:
> Hi, I have never done that calculation in QE, but i think i understand the > colums, by spectroscopic sense. > If the SOC is on, you have a total angular momenta (J), then the "s" > orbital have only one value of J=0.5, and the "p" orbital have two, J=0.5 > and J=1.5... > Well, the system gives you the total proyected DOS of p orbital, and the > proyected DOS for each value of total angular momenta proyection, MJ=1.5 ; > 0.5 ; -0.5 ; -1.5 for J=1.5 , 4 columns, and MJ= 0.5 ; -0.5 for J = 0.5, 2 > columns. The las result should be the same for "s" orbital. > > In other way, the 3) *pdos_atom#1(C)_wfc#2(p)* file, is the sum of all > (both in the case) type of "p" spin-orbitals (J=0.5 and J=1.5). > In the case of "s" spin-orbital the sum is the same of the second column > of 2)* pdos_atom#1(C)_wfc#1(s_j0.5)* i think. > > > Regards > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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