[Wien] inverse participation ratio

[Peter Blaha]

I'm pretty sure mixer works that way (unless Lauri has broken it 
recently ?):

when you provide just a case.clmval file (no clmcor, no clmsum_old !!!) 
it cannot "mix" anything, just transfer clmval into clmsum.

And to switch off renormalization, put "NO" for NORM in case.inm.


On 02/19/2015 03:06 PM, Laurence Marks wrote:
> A small comment on what Peter suggested. It would not be hard to modify
> aim to use a clmval since the code has similarities to lapw5 where that
> is already done - look for the switch in lapw5 then do something similar
> in aim. (I am slightly surprised it is not already there.)
>
> Using filtvec or lapw2 with energy limits you may then be able to come
> close to what you want, but perhaps not exactly what you are looking for.
>
> I am not certain about Peter's idea of fiddling the input to mixer to do
> the normalization -- it might work or could just crash. You probably
> need to create case.clmcor files with nothing in them by changing
> case.inc so it has no electrons. Then force PRATT 1.0 to be used (but
> this might be trapped). Some fiddling needed here.
>
> You may also come close by using filtvec or limited energy ranges and
> look at the :QTL numbers from lapw2 or qtl.
>
> Or some combination of filtvec/energy ranges with lapw2, then lapw5 and
> critc2.
>
> Or switch to some orbital code, perhaps the best option if you really
> need the numbers.
>
> ___________________________
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
>
> On Feb 19, 2015 7:05 AM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     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
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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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