[Wien] Problem in SP+SO calculation

Shunli Shang S.Shang at tnw.tudelft.nl
Tue Aug 17 16:14:58 CEST 2004


Dear Prof. Blaha,

Thanks for your explanation, without the addition of RLO (relativistic LOs)
for Fe, the SP+SO calculation works well.

I also would like to thank Torsten Andersen for your suggestions.

Best regards,
Shunli Shang

>
> At present I can only repeat my warnings: Use the relativistic LOs with
care,
> and check/compare your results without them. They should be hardly needed
> for light elements like Fe.
>
>                                       P.Blaha





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