[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Wasim Raja Mondal]

This is the output of my case.qtltext which is wrong with the *.



Ordering of DOS in QTL file for: blebleble



 atom   1 ordering of projected DOS

s,

p,px,py,pz, real basis


 atom   2 ordering of projected DOS

d,pr,pr, pr,pr, user's splitting

pr,pr,
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@

d,pr,pr, pr,pr, user's splitting


 Data for interstital DOS correspond to atom index    3

~



~

On Sat, Mar 28, 2020 at 2:37 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> In line 1 of case.cf2 below that you copied from
> $WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (0.) goes
> in the "Real part of unitary matrix" and second value (0.) goes in the
> "Imaginary part of unitary matrix", then real and imaginary values keep
> repeating throughout the line.  Look under those same heading that should
> be printed in case.outputq, which seems to make it clearer what values are
> being read from case.cf2.
>
> The $WIENROOT/SRC_qtl/comment file has:
>
> *They [the *] mark which diagonal matrix elements should be summed over to
> obtain e.g. total j=1/2 density instead of the projection 1/2, -1/2, and
> 1/2,1/2.*
>
> The $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf file has:
>
> *For QSPLIT = 6 (unitary transformation prepared by user) the unitary
> matrices are read as in original Kune's QTL:  for atom type i they are
> stored in unit 50+i and ordered according to increasing **L**.*
>
>
> *Note that matrices in SRC_templates may be used, after replacing stars
> with spaces. *
>
> Looking a qtl.def, it seems the "50+i" would be "32+i" in WIEN2k 19.1.  Is
> the error you are getting perhaps from deleting the * instead of replacing
> the star with a whitespace?
>
> Since the unitary matrices are read as in the original Kune's QTL, I'm
> guessing the * still functions for giving the density instead of a
> projection.  In case.outputq with and without the * you'll probably see a
> difference under the BLOCKING SUMMARY.  Of note, SUMA keyword is no longer
> used as that was removed probably in WIEN2k 08.2 as seen by the "enhanced
> version with much more userfriendly input" statement next to SRC_qtl on the
> updates page at [1].  You may also be interested in reading the past thread
> of posts at [2].
> [1] http://www.wien2k.at/reg_user/updates/
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html
>
> On 3/27/2020 8:57 PM, Wasim Raja Mondal wrote:
>
> Thank you Gavin for your reply. You were right. At least qsplit=6 is
> working in wien2k. I am trying to understand the template is given for
> case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with
> * it is not giving error. Below the templet I took for cf_t2g_eg:
>
>  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.                  0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.
>
> *0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.   Eg
>
>  -0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0. 0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.
>
>  0. 0.  0.70710678 0.  0. 0.  -.70710678 0.  0. 0.  0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.
>
> *0. 0.  0.70710678 0.  0. 0.  .70710678 0.  0. 0.   0. 0.  0. 0.  0. 0.
> 0. 0.  0. 0.   T2g
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.
>
> *0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 0.
> 0.70710678 0.   Eg
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  -0.70710678 0.  0. 0.  0. 0.  0. 0.
> 0.70710678 0.
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.
> -.70710678 0.  0. 0.
>
> *0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  .70710678
> 0.  0. 0.   T2g
>
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