[Wien] inverse participation ratio
Laurence Marks
L-marks at northwestern.edu
Thu Feb 19 15:36:05 CET 2015
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
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> 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>
> > 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
> > Email: blaha at theochem.tuwien.ac.at
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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
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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