<html><body>Thanks a lot for all the ideas.<br><br>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.<br> I'll try your ideas over the weekend and I'll let you know how it worked...<br><br>Best regards<br>Pavel<br><br>[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).<br><br>[2] Atta-Fynn, R., Biswas,
P., Ordejón, P., & Drabold, D. A. (2004). Systematic study of
electron localization in an amorphous semiconductor. <i>Physical Review B</i>, <i>69</i>(8), 085207.<br><p>---------- Původní zpráva ----------<br>Od: Laurence Marks <L-marks@northwestern.edu><br>Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>Datum: 19. 2. 2015 15:36:40<br>Předmět: Re: [Wien] inverse participation ratio</p><br><blockquote><div><p>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.)</p>
<p>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.</p>
<p>___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div>On Feb 19, 2015 8:20 AM, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br><blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm pretty sure mixer works that way (unless Lauri has broken it<br>
recently ?):<br>
<br>
when you provide just a case.clmval file (no clmcor, no clmsum_old !!!)<br>
it cannot "mix" anything, just transfer clmval into clmsum.<br>
<br>
And to switch off renormalization, put "NO" for NORM in case.inm.<br>
<br>
<br>
On 02/19/2015 03:06 PM, Laurence Marks wrote:<br>
> A small comment on what Peter suggested. It would not be hard to modify<br>
> aim to use a clmval since the code has similarities to lapw5 where that<br>
> is already done - look for the switch in lapw5 then do something similar<br>
> in aim. (I am slightly surprised it is not already there.)<br>
><br>
> Using filtvec or lapw2 with energy limits you may then be able to come<br>
> close to what you want, but perhaps not exactly what you are looking for.<br>
><br>
> I am not certain about Peter's idea of fiddling the input to mixer to do<br>
> the normalization -- it might work or could just crash. You probably<br>
> need to create case.clmcor files with nothing in them by changing<br>
> case.inc so it has no electrons. Then force PRATT 1.0 to be used (but<br>
> this might be trapped). Some fiddling needed here.<br>
><br>
> You may also come close by using filtvec or limited energy ranges and<br>
> look at the :QTL numbers from lapw2 or qtl.<br>
><br>
> Or some combination of filtvec/energy ranges with lapw2, then lapw5 and<br>
> critc2.<br>
><br>
> Or switch to some orbital code, perhaps the best option if you really<br>
> need the numbers.<br>
><br>
> ___________________________<br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a>><br>
> <a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a> <<a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a>><br>
> Co-Editor, Acta Cryst A<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
><br>
> On Feb 19, 2015 7:05 AM, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
><br>
> The Mullican charges are not possible within wien2k, since we do not<br>
> have "overlapping atomic wavefunctions".<br>
><br>
> AIM should be possible with some trick. You have to run in 2 steps, in<br>
> the first one you provide the total density and determine the basin, in<br>
> the INTEG step you provide a density of a single state. However, the<br>
> corresponding case.clmval file cannot be just copied to clmsum, since<br>
> its normalization is different. Instead, you have to put it through<br>
> "mixer" (without core and clmsum_old densities and without<br>
> renormalization) to create a "pseudo-clmsum file.<br>
><br>
> In any case, you will never recover eg. a delocalized 4s electron in any<br>
> basin ....<br>
><br>
><br>
> On 02/19/2015 01:33 PM, Pavel Ondracka wrote:<br>
> > Dear Wien2k mailing list,<br>
> ><br>
> > I would like to estimate electron localization by computing the<br>
> inverse<br>
> > participation ratio. For that I need to get the Mulliken point<br>
> charges<br>
> > q_i(E) residing at an atomic site i for an eigenstate with energy<br>
> > eigenvalue E.<br>
> ><br>
> > For start I would like to get it inside the atomic spheres, can<br>
> someone<br>
> > advice me how?<br>
> > Also if possible I would like to get it inside atomic basins<br>
> determined<br>
> > with AIM. Is this possible, or can I get only the total charge inside<br>
> > the basin with AIM?<br>
> ><br>
> > Best regards<br>
> > Pavel Ondračka<br>
> ><br>
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><br>
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><br>
> P.Blaha<br>
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