[Wien] Bandstructure plot for SO calculations

[Peter Blaha]

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



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Subject:
Bandstructure plot for SO calculations
From:
saurabh samant <saurabhsamant9 at gmail.com>
Date:
10/20/2013 10:12 PM
To:
A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Dear WIEN2k authors & users,

I have done spin-polarized SO calculation of Ni whose SCF ran 
successfully. While calculating band structure properties through w2web 
I got a band-structure plot of different nature which doesn't show the 
different symmetry points of BZ. Also there are many splitting of the plot.
But for spin-polarized calculation without SO of Ni I got a familiar 
band structure which shows the different symmetry points of the BZ.
I am sending both for your reference.
Whether for SO calculations the band structure becomes like this or I am 
doing something wrong while calculating bandstructure with SO. An early 
response is eagerly awaited.

Thanking you,
Saurabh Samant
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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