[Wien] inverse participation ratio
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Feb 23 09:11:31 CET 2015
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.
Why not using x lapw2 -all e1 e2 ? (and TEMP in case.in2)
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
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--
P.Blaha
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