[Wien] Convergence trouble with Spin Orbit calculation

[Kirk Feindel]

Hi,

I'm a relatively new user of WIEN2k and have spent some time determining convergence criterion for several lanthanum halide systems.  Of particular interest is the La EFG.

For the lighter halide systems the EFG parameters agree very well with experiment.  Agreement for systems with the heavier halides is not good.  The first step, I presumed to remedy the problem would be to include spin orbit effects.  So, after convergence of a non spin orbit calculation I generate the necessary input files using initso_lapw, edit in the case.inso to include both atoms and run the calculation with run_lapw -so -ec 0.0001.

The charge appears to want to converge, but the energy seems to oscillate or slowly decrease approaching no less than 25.

I've tried inceasing the emax window in case.in1 to 5, and have also tried reducing the mixing factor in the case.inm.

Clearly I'm not sure as to what I should be attempting.

Suggestions?

Any comments will be greatly appreciated.

Kirk

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Kirk Feindel
E3-48 Gunning/Lemieux Chemistry Centre
University of Alberta
Edmonton, AB  T6G 2G2
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