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[dipankar_saha@hotmail.com]

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