[Wien] inverse participation ratio
pavel.ondracka at email.cz
pavel.ondracka at email.cz
Fri Feb 20 10:26:51 CET 2015
Thanks a lot for all the ideas.
Using another code is not an option, since I already have a lot of large
cases computed with Wien2k, so that would be a huge amount of work to redo
that. On the other side, I don't probably need the exact numbers, basically
what I would like to do is some graphs like in [1] (figure 6), or [2]
(figures 1,4,6). I can already somehow estimate the localization from
spaghetti plots with band characters, but the IPR should show it much
better.
I'll try your ideas over the weekend and I'll let you know how it worked...
Best regards
Pavel
[1] Prasai, B., Cai, B., Underwood, M. K., Lewis, J. P. & Drabold, D. a.
Properties of amorphous and crystalline titanium dioxide from first
principles. J. Mater. Sci. 47, 7515–7521 (2012).
[2] Atta-Fynn, R., Biswas, P., Ordejón, P., & Drabold, D. A. (2004).
Systematic study of electron localization in an amorphous semiconductor.
Physical Review B, 69(8), 085207.
---------- 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 15:36:40
Předmět: Re: [Wien] inverse participation ratio
"
I do try and trap various odd cases during a normal scf run, and have never
thought of just using mixer as a conversion so it might be broken by a trap
:-(. I am pretty sure I put something in for the next version for some other
reasons that probably breaks this; there might already be something there in
the current version. (If there are problems with input files during an scf
run the mixer switches to Pratt as a last resort. A full Pratt step could
then be very bad.)
Copying the case.clmval to case.vrespval and using -vresp (I.e. x mixer_
vresp) may be safest as this is forced to a full Pratt step with no
renormalization. The copy case.vrespsum to case.clmsum or edit the aim.def
file.
___________________________
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 8:20 AM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at
(mailto:pblaha at theochem.tuwien.ac.at)> wrote:
"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) <http://www.
numis.northwestern.edu(http://www.numis.northwestern.edu)>
> MURI4D.numis.northwestern.edu(http://MURI4D.numis.northwestern.edu) <
http://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)
> <mailto: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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