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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