[Wien] inverse participation ratio
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Feb 23 09:37:08 CET 2015
> Sidenote:
> I noticed a few possible improvements in the userguide during this:
> 3) also the table 4.3 in the userguide seems to be a little bit outdated
> regarding the required and optional input files for programs, I noticed
> lapw2 actually requires case.kgen (now listed as optional) and mixer
> requires case.inc (however I don't know how much up to date is that
> table anyway)
I'm always happy to receive corrections for the UG.
a) case.kgen for lapw2 is still optional (not needed for TEMP in
case.in2, only for TETRA)
b) case.inc added as "required input file" for mixer.
>
>
> ---------- Původní zpráva ----------
> Od: Laurence Marks <L-marks at northwestern.edu>
> Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Datum: 19. 2. 2015 15:07:20
> Předmět: Re: [Wien] inverse participation ratio
>
>
> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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--
P.Blaha
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