[Wien] Charge density plot for s-valence electrons

[Peter Blaha]

You cannot plot the "s"-electron density in the unit cell.

You can plot the density of the "s-band", i.e. selecting a specific
energy region where s-states dominate).

Using a special input, it should also be possible to calculate the
s-density INSIDE the spheres only, (See UG, lapw2, EECE option)
but I doubt that this is meaningful since only a small fraction of s-charge
will be inside the sphere.

Am 06.12.2010 05:57, schrieb Amlan Ray:
> Dear WIEN2K users,
> I want to create a charge density plot for s-valence electrons (charge density versus distance from the corresponding atomic nucleus) and need help in this regard. Starting with
> case.clmval file, I can create charge density plot for all the valence electrons together using lapw5. But I am interested to seperate out only the valence s-electron
> contribution. Can someone help me in this regard? I am using WIEN2K9.1 version.
> With best regards
> Amlan Ray
> Address
> Amlan Ray
> Variable Energy Cyclotron Center
> 1/AF, Bidhannagar
> Kolkata - 700064
> India
>
>
>
>
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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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