Dear Kim Kyoo,
Thanx for clearing my understanding to solve the problem.
Saurabh Samant
On Tue, Oct 22, 2013 at 5:38 AM, Kim Kyoo k...@postech.ac.kr wrote:
Drar Saurabh,
I think you already got what you want by running: (note x lapwso -h
tells there's no -dn option, -up indicates spin
You probably plotted the bandstructure for the regular scf-k-mesh.
The proper steps after the normal scf cycle are:
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -up
x spaghetti -up -so
Subject:
Bandstructure plot for SO calculations
From:
saurabh samant saurabhsama...@gmail.com
Dear Prof. Blaha and WIEN2k users,
I tried your suggestions for spin up and the bandstructure is plotted
successfully.
But after plotting for spinup I gave the corresponding commands for
spin-down for which I am getting an error after x lapwso -dn step as
follows:
[saurabh@saurabh ni]$ x lapw1
Drar Saurabh,
I think you already got what you want by running: (note x lapwso -h tells
there's no -dn option, -up indicates spin polarized. )
x lapw1 -band -dn
x lapw1 -band -up
x lapwso -up
With SOC, you are working in (up,dn)- mixed space and up/dn is not a good
quantum number anymore.
with
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