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["Peelaers Hartwin" <Hartwin.Peelaers@student.ua.ac.be>]

Hello,

You have to specify 
nspinor 2
to be able to do a calculation including spin orbit.
Please also note that pspso is obsolete so you better use so_typat 2 2.

If you have more questions, feel free to ask.

Best Regards,

Hartwin


---------------------------------------------
Hartwin Peelaers
University of Antwerp - Department of Physics
CMT - U208
Groenenborgerlaan 171
B-2020 Antwerp
Belgium 


-----Original Message-----
From: dipankar_saha@hotmail.com [mailto:dipankar_saha@hotmail.com]
Sent: Thu 12-1-2006 0:40
To: forum@abinit.org
Subject: [abinit-forum] Band diagram with spin-orbit interaction enabled
 
Hi,

I am new to the ab-initio calculations. I was trying to simulate for GaAs 
band diagram. I found that the split-off band is not coming properly. It has 
the curvature in the other direction. I think I have made a mistake in taking 
into account the spin-orbit interaction. Can anyone please help me. 

I have made changes to the tutorial file of Si to fit into binary GaAs. I 
made some changes to have proper convergence condition, added these two lines.

pspso 2*2
spinor 1

I am using Hartwigsen-Goedecker-Hutter pseudopotentials which are capable of 
spin-orbit calculations.

Any help will be greatly appreciated. If anyone has already done it, can he 
please share the input file. I tried to read the help file into the "Infos" 
directory but failed to follow the steps mentioned there as pspcod=1 for Ga 
and As TM Pesudopotentials.

Thanks & Regards,
Dipankar Saha

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