[Wien] orbital-projected charge

[Yundi Quan]

Hi,
Could you explain the trick to plot densities corresponding to s, p or d
orbitals in more detail? I want to use that to analyse my material. Thanks a
lot.

Yundi

On Thu, Oct 20, 2011 at 12:16 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Do you want to "plot" charge densities or just a number, namely the
> "total charge inside the muffin-tin sphere"  ?
>
> The latter is already provided in the scf file (:QTLxxx)
>
> Eventually you can also run lapw2 with a specific energy range (-emin XX or
> -all X Y), so that
> you do not get the contributions from eg. semicore states, .....
>
> One with some tricks can also "plot" densities corresponding to s,p or d
> orbitals only, however,
> only inside the atomic spheres (such densities will be discontinous at
> RMT). I'd argue that
> in general this is of limited value. Anyway, the procedure to obtain such a
> case.clmval file
> follows the procedure for "hybrid-DFT for localized electrons" (-eece). In
> this procedure
> a case.clmval file is created, whose density INSIDE the spheres consists
> ONLY of the selected
> s,p,or d orbitals.
>
>
> Am 20.10.2011 05:22, schrieb Yundi Quan:
>
>> Hi,
>> Is it possible to plot orbital-projected charge? For example, the 3s, 3p
>> and 3d of atom 1 form valence bands. I want to know the total charge inside
>> the muffin-tin sphere which
>> corresponds to the contribution from 3s, 3p and 3d, i.e. decompose the
>> valence charge into 3s, 3p and 3d charges.
>>
>> Yundi
>>
>>
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>
> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
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