[Wien] inverse participation ratio

[Peter Blaha]

The Mullican charges are not possible within wien2k, since we do not 
have "overlapping atomic wavefunctions".

AIM should be possible with some trick. You have to run in 2 steps, in 
the first one you provide the total density and determine the basin, in 
the INTEG step you provide a density of a single state. However, the 
corresponding case.clmval file cannot be just copied to clmsum, since 
its normalization is different. Instead, you have to put it through 
"mixer" (without core and clmsum_old densities and without 
renormalization) to create a "pseudo-clmsum file.

In any case, you will never recover eg. a delocalized 4s electron in any 
basin ....


On 02/19/2015 01:33 PM, Pavel Ondracka wrote:
> Dear Wien2k mailing list,
>
> I would like to estimate electron localization by computing the inverse
> participation ratio. For that I need to get the Mulliken point charges
> q_i(E) residing at an atomic site i for an eigenstate with energy
> eigenvalue E.
>
> For start I would like to get it inside the atomic spheres, can someone
> advice me how?
> Also if possible I would like to get it inside atomic basins determined
> with AIM. Is this possible, or can I get only the total charge inside
> the basin with AIM?
>
> Best regards
> Pavel Ondračka
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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