[Wien] inverse participation ratio
Pavel Ondracka
pavel.ondracka at email.cz
Mon Feb 23 10:52:46 CET 2015
On Mon, 2015-02-23 at 09:11 +0100, Peter Blaha wrote:
> I can confirm that the vectors of filtvec are not compatible with lapw2,
> but can be used only for lapw7.
>
> (one would need also to update case.energy --> case.energyf )
>
> However, as I'm not convinced that the "bald-number" concept is
> useful/necessary, I have no intention to fix this at the moment.
I can understand and I'm willing to experiment with this myself if I can
get some tips about the structure of case.energy file
At the top there are two lines for each atom:
first line: 13 floats terminated with 0.000
second line: 12 floats (some have 999.000 or 997.000 values)
meaning of this is unclear to me.
than repeats for every k-point:
k-point coordinates, k-point number, ???? - don't know this one , number
of energy values, k-point multiplicity
and below that is the list of energy values, is this right?
> Why not using x lapw2 -all e1 e2 ? (and TEMP in case.in2)
I'm not (yet) convinced that the inverse participation ratio calculated
using this approach would be correct. For one I would need some method
how to choose e1, e2 or I would be introducing an artificial division
that can influence results. And also I would need to have the same
amount of charge in each interval.
I guess it might come close to the expected results if I sample the
energy range by choosing the e1,e2 such as there is total 2.0 charge in
between each step, but I'll definitely need to think about this more.
>
> This concepts works for insulators as well as for metals and can
> separate energy regions instead of band-indices, which in my view is
> MUCH more useful.
> For "separated bands", there is no difference, but for entangled bands
> it leads to uncontrollable band-mixing. Take fcc Cu: it makes sense to
> separate (as much as possible) the s-p bands from the d-bands. But this
> cannot be made by saying "band #1 = s-band", because for some portions
> of the BZ this is not true at all, but the first band is actually a
> d-band. With energy-windows you can pretty much entable them (of course,
> not completely).
>
> PS: The selection of individual k-points I do simply by manual editing
> of case.klist and rerunning lapw1.
>
> PPS: Thanks for the suggestions of the UG. I'll update this and include
> a statement about filtvec restrictions.
>
>
> On 02/22/2015 05:24 PM, pavel.ondracka at email.cz wrote:
> > I was looking into this and the filtvec approach seems to be the most
> > promising.
> > What I was trying to do was select one bandindex with filtvec, than run
> > lapw2 and get clmval file, use mixer to get clmsum file and finally use
> > aim to get the charge distribution over atomic basins.
> > My test cases for now were just two simple cells, NaCl and TiO2 in
> > rutile structure, that I have around from some other testing.
> >
> > I run into problems in lapw2, when i replace vector with vectorf
> > produced with filtvec.
> > for NaCl
> > the error "FOURIR2 - Error is shown", lapw2 error contains "'FOURIR' -
> > Read Error"
> > for TiO2
> > the error is little bit different:
> > "forrtl: severe (24): end-of-file during read, unit 10, file
> > /home/ondracka/TiO2/rutile/100k_7Rk_GGA/IPR/IPR.vector"
> > lapw2.eroor just says "Error in LAPW2"
> >
> > in both cases the case.clmval file is written however it contains only
> > the charge inside atomic spheres and not in the intersticial space.
> > Is actually lapw2 supposed to work with partial vector files produced by
> > filtvec?
> >
> >
> > Sidenote:
> > I noticed a few possible improvements in the userguide during this:
> > 1) in the filtvec section of the userguide (page 146) in the two sample
> > input files the line with "top of file" should be replaced with "top of
> > file: case.inf", since those are example of case.inf input file, however
> > there is no mention how the file should be named.
> > 2) in the same section, first line in "Global Selection Mode" sample
> > file, the comment "number of k-points, k-points" would be much clearer
> > with "number of k-points list items, k-points". For example when I
> > wanted to select all of 100 k-points, it took me some time to realize
> > the right notation should be "2 1 -100" and not "100 1 -100"
> > 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)
> >
> >
> > ---------- 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
> > Email: blaha at theochem.tuwien.ac.at
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