writing spinor wavefunctions

Asked by Stepan Tsirkin on 2019-01-15

Dear SIESTA team.

I wonder why writing wavefunctions (WFSX file) in a spin-orbit calculation is not implemented. Is there a principle problem in the implementation, or just nobody had time to do it yet? Is it planned to be implemented in nearest future?

Best Regards,
Stepan Tsirkin,
University of Zurich.

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Last query:
2019-01-15
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2019-01-16
Nick Papior (nickpapior) said : #1

All is true ;)

There is a slight issue for writing spinor wavefunctions due to its dependency on the diagonalization routine. I.e. it needs to be added there.
It _is_ planned.

However, since the utilities also requires an update the main effort is not in writing the WFSX files, it is in fact on updating the utilities to handle spinor components (wavefunction plotting etc.)

If you want to try out Siesta wavefunctions and plotting them etc. you may find sisl interesting:
https://github.com/zerothi/sisl
For instance the siesta tutorial here:
http://zerothi.github.io/sisl/docs/latest/tutorials.html
may be useful as the sisl code handles both NC/SO seamlessly.

There are certain aspects that are untested in sisl (with spinors) so any feedback is welcome! :)

Stepan Tsirkin (stepa) said : #2

Dear Nick,

Thanks for your reply.

Actually, for the current problem we were mostly interested in the WF coefficients, i.e. "weights on atoms", so writing WFSX would be enough for us (and probably an update of readwfx utility).

However, thanks for the link, we will try sisl and see.

Greetings,
Stepan.

Nick Papior (nickpapior) said : #3

Then sisl should be very easy :)

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