[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
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