[Wien] SOC basic question

Lukasz Plucinski pluto at physics.ucdavis.edu
Mon Oct 17 13:31:45 CEST 2011


  Hello All,

We are trying to calculate bulk Bi2Te3. It seems to work fine, and the 
results are very similar to the published ones. We did spin-orbit for Bi 
only, and now we are trying for both Bi and Te. We try to use the 
following parameters in case.inso file:

1 0.30 0.000 CONT             atom-number, E-param for RLO
2 0.30 0.000 CONT             atom-number, E-param for RLO
3 0.30 0.000 CONT             atom-number, E-param for RLO

I have a simple question and I am sorry for my ignorance. Are these RLO 
parameters just starting point for SOC in SCF cycle, or they somehow fix 
the size of the resulting band gaps ? I mean, do the correct parameters 
just help/allow the convergence, or do they change the resulting 
converged band structure.

Regards,
Lukasz


More information about the Wien mailing list