[Wien] charge density

[Peter Blaha]

After SCF, just calculate the desired k-point (delete all
others from case.klist) with lapw1, then run lapw2 with an energy range 
as desired (-all Emin Emax; usually Emax=EF; use eg. TEMP, but not TETRA 
in case.in2).
With the resulting case.clmval file you plot densities in lapw5 as usual.

Tulika Maitra schrieb:
> Dear WIEN2k users,
> 
> I would like to know if it is possible to calculate
> charge density for a particular K point (for example Gamma point).
> Usually the charge density calculated via lapw5 takes into
> account all the K points in the irreducible Brillouin zone.
> Is it possible that I can calculate the charge density
> taking the contribution only from a certain K point?
> 
> Thanks for any help.
> 
> Best regards
> 
> Tulika
> 
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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