[Wien] inverse participation ratio

Sun Feb 22 17:24:00 CET 2015

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 lapw
2 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3) also the table 4.3 in the userguide seems to be a little bit outdated 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 lapw
2 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
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