[Wien] LSMO VCA

[Peter Blaha]

VCA means simply changing the nuclear charge ZZ of La to eg. 56.7 (for x=0.3)
and adjusting the number of electrons in case.in2 accordingly.

PS: It's of course some sevire approximation, since it corresponds more to a
(La,Ba) substitution than to (La,Sr), but that's the best you can do with VCA.

> I realized that some LSMO calculations were made in this paper:
> PRB 77, 165120 (2008),
> however, prof. Blaha have used the VCA approximation.
> 
> I am using a WIEN2k version which is approx. 1 year old and I didn't see 
> the option to apply the VCA. Could you advise if VCA is possible in the 
> standard version of WIEN2k and how to apply it for LSMO.
> 
> GGA+U was also should be used, however, this is included in the standard 
> WIEN2k, I guess.
> 
> Could you advise how to reproduce the band dispersion from the 
> above-mentioned PRB ? I am happy as long as I get dispersions which are 
> similar to the experiment, even if it requires some "scissors operators" 
> etc. Can I somehow get-by without the VCA ?
> 
> Regards,
> 
> Lukasz
> 
> PS. Of course sending me the *.struct file would be great too :)
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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