[QE-users] extract spinor wave-functions

[Suguru Ito]

Dear Dr. Paolo Giannozzi,

Thank you very much for giving me the valuable information! Now I 
understand how spinor components are stored in QE output files.

I also feel that I should have specified my approach in my last post, 
which can be helpful for other users. Following the PP user guide, I am 
using wfck2r.x. Its format is introduced in a previous post: 
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg34168.html
By specifying first_k, last_k, first_band, and last_band, the program 
generates ascii files containing complex wave functions on a real space 
grid of (nr1x, nr2x, nr3x).

A problem I was facing was its output has no information of spinor 
components. Nevertheless, by checking the source wfck2r.f90, we notice 
that both components are calculated as Dr. Paolo Giannozzi wrote. I do 
not know the reason, but a write function does not refer to the second 
spinor component. So, we just need to modify the line accordingly.

Now I am calculating spinor wave-fucntions of topological surface states 
and I would like to check spin-polarization will be reproduced correctly.

Best regards,
Suguru Ito

On 2019/08/06 21:07, Paolo Giannozzi wrote:
> 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 
> <mailto: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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