[Wien] A new question about the spin texture calculations in WIEN2k

Artem Tarasov artem.tarasov at spbu.ru
Wed Jun 10 17:09:09 CEST 2020


Earlier I've already raised the issue about calculations of components 
of spin momentum in crystal coordinate system and got some useful 
recommendations.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19688.html

However, only now I came up with the idea of how to perform these 
calculations if I need to have such data in the form of some arrays of 
sx, sy, sz values for all (Energy, vector k) states separately. I have 
just created case.job with the set of actions:

	x lapw1 -up -band
	x lapw1 -dn -band
	x lapwso -up
	x lapw2 -so -up -band -all {$En} {$En}
	x lapwdm -up -so

that are performing within the cycle for all necessary pairs of E and 
k values.
Energy values are reading from the case.energysoup file and 
case.klist_band always contains one vector k.

However, I was surprised to find that setting emin emax for lapw2 
doesn’t effect on the result of lapwdm and I get the same values of 
sx, sy, sz for all energy values.
I just don’t understand why it happens. Could anyone help me with this 
problem?

Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.


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