Siesta

were WFSX and Denchar utilities updated to work with spin-orbit, i.e. multiple spin components?

Asked by Oleksandr Voznyy

I'd like to plot the wavefuncitons from a spin-orbit calculation.
However, the up and down wavefunctions from Denchar look idetntical.
WFS file doesn't seem to comtain any information about the (two) coefficients of spin_up and spin_down for each wavefunction, it seems to contain only one.
Was the whole wavefunctions writing updated to reflect that with spin-orbit we have more components for each wavefunction?

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Alberto Garcia (albertog) said : 		#1

The capability to process non-collinear and spin-orbit wave-functions has been recently introduced in 4.1, and is part of the 4.1.0 release, scheduled in the next few weeks. If you desire, you can download a snapshot of the current code from

      https://gitlab.com/siesta-project/siesta/tree/rel-4.1

(Click on the “download” icon to the right, to get the source code in .zip, or tar.gz format)

Note that the spin-orbit version in 4.1 is a “local-approximation” one. For full spin-orbit, you need to use the “master” branch, which
is, however, less stable:

https://gitlab.com/siesta-project/siesta/tree/master

 Best regards,

 Alberto

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