[QE-users] extract spinor wave-functions

[Paolo Giannozzi]

The first half of plane-wave components have spin up, the second half spin
down. Note that each wavefunction is a vector of length 2*npwx and that
plane-wave components for k-point "ik" run from 1 to ngk(ik) (spin up) and
from npwx+1 to npwx+ngk(ik) (spin down) (npwx is the maximum value of
ngk(ik)), so there is a "hole" in the middle

Paolo

On Tue, Aug 6, 2019 at 4:04 PM Suguru Ito <s-ito at issp.u-tokyo.ac.jp> wrote:

> Dear all,
>
> I am a new user of Quantum Espresso (I was previously using ABINIT), and
> now I am performing a non-collinear calculation on topological insulator
> slabs with spin-orbit coupling implemented. For further analyses, I
> would like to get data of spinor wave-functions. Thanks to the archives,
> I succeeded in extracting ascii files of wave functions with specific
> energy and k-point values. However, it seems that the file does not
> include information of spinor components... Is there any way to extract
> a complete form of spinor wave-functions?
>
> I would appreciate your kind support.
>
> Best regards,
> Suguru Ito
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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