[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation

[Giovanni Cantele]

I'm not expert about HDF5 files, however because you are seeking for wave
function coefficients, the answer might be that, as explained for example
here
https://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000
when spin-orbit is turned on the wave functions are two-component spinors.
This also reflect the fact that, with nelec electrons, the ground-state
density suffices nelec/2 Kohn-Sham states (using spin degeneracy) in the
absence of spin-orbit
coupling, whereas including the latter you need to compute (for
semiconductors) at least nelec states.

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 11 dic 2023 alle ore 13:49 Alireza Shabani via users <
users at lists.quantum-espresso.org> ha scritto:

> Dear QE users,
>
> I am going to calculate the spatial dependency of the wave function from
> the output HDF5 files from QE (for one specific k-point, such as Gamma). I
> know that the number 'evc' should be twice the 'Miller Indices' because it
> includes real and imaginary coefficients in the wave function: psi = sigma
> (C_real + i C_imag) * exp(iG.r).
>
> Everything looks fine, and I can calculate the wave function in a normal
> DFT calculation (I mean without spin-orbit coupling!!). But, when I use
> spin-orbit coupling, the number of 'evc' in the final .hdf5 file becomes
> four times the 'Miller Indices.' For instance, if I have 100 'Miller
> Indices, ' I will have 400 'evc' which is a bit confusing. Does anybody
> know how we can interpret it?
>
> Thank you for your suggestions.
>
>
>
> Kind regards,
>
> Alireza Shabani
>
> Postdoc researcher,
> Denmark Technical University
> Copenhagen, Denmark
>
>
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