[Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

[Peter Blaha]

It is a bit tedious, but of course you can always run

x lapw2 -so -up -all emin emax
x lapwdm -up -so

and set emin emax such that only one eigenvalue is included.


-------- Forwarded Message --------
Subject: 	Re: [Wien] Components of spin momentum in crystal coordinate 
system
Date: 	Thu, 20 Feb 2020 03:48:34 +0300
From: 	Артем Тарасов <artem.tarasov at spbu.ru>
To: 	pblaha at theochem.tuwien.ac.at <pblaha at theochem.tuwien.ac.at>



Dear P. Blaha

Thank you very much!

If you don't mind, I would like to resolve my last question about this 
topic.

My current task consist in determination of Sx, Sy, Sz values for a 
certain state psi_{k,n}.

I can choose a single k-point (in case.klist), but I obliged to do 
summing in some energy range (Emin,Ef) for calculating the population 
matrix.

Is there a way to reduce this range to a single point of a given energy 
for calculation of corresponding Sx, Sy, Sz values?

Sincerely yours,

Artem Tarasov

Department of Solid State Electronics

SPSU.