[Wien] Charge density for particular k and eigenvalue

[Peter Blaha]

If the particular eigenvalue is far enough away from everything else,
just specify EMIN EMAX for the E-range in lapw2 to calculate the
charge density just from eigenvalues within this range.

Eventually you have to recalculate this single k-point alone (lapw1 with
modified case.klist) and then select the E-window in lapw2.


Lukasz Plucinski schrieb:
> Hello,
> 
> I have calculated surface electronic structure using large slab. I can 
> see 2 surface states and I would like to see what is the difference 
> between them.
> 
> Can I use Tasks/El.Dens. to get charge density related to the particular 
> k and eigenvalue ?
> 
> Regards,
> 
> Lukasz
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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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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