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