I'm not the full expert in relativistic qtl, but to my understanding the
* indicates the end of a summation.
Consider the p-states, splitted into 1/2 and 3/2: The cf file looks
like: (SRC_templates)
-.81649658 0. 0. 0. 0. 0. 0. 0. .57735027 0. 0. 0.
*0. 0. -.57735027 0. 0. 0. 0. 0. 0. 0. .81649658 0.
0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0.
.57735027 0. 0. 0. 0. 0. 0. 0. .81649658 0. 0. 0.
0. 0. .81649658 0. 0. 0. 0. 0. 0. 0. .57735027 0.
*0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0.
There are 6 lines, and obviously, p-1/2 is obtained by summation over
the first 2 lines, p-3/2 over the following 4 lines.
Another example is the case.cf_f_mm2 example, where the f-states are
splitted/summed according to mm2 Symmetry and the * indicate the
summations.
If you don't want any summation, just start each line with a *.
On 1/30/19 1:59 AM, William Lafargue-dit-Hauret wrote:
Dear Wien2k users,
I am studying the Jeff = 1/2 and 3/2 states of an iridate compound. More
specifically, I would like to evidence them into bandstructure and/or DOS.
I found in the mailing-list the following messages, posted 5 years ago :
https://www.mail-archive.com/[email protected]/msg09761.html
which mentionned that it is possible to specify (explicitly) the
splitting into case.cfXX files (XX being the atom with qsplit = 6 into
the case.inq file).
I need your help to know whether I have written it in a proper way.
For example, let's consider the state |1/2,1/2> = [ 2i/sqrt(6) Y_2^-1 ]
+ [ i/sqrt(6) (Y_2^-2 - Y_2^2) ]. The first and second terms are
associated to spin down and up, respectively.
In such a case, I would describe this state as :
=> 0. 1/sqrt(6) 0. 0. 0. 0. 0. 0. 0. -1/sqrt(6) 0. 0. 0.
2/sqrt(6) 0. 0. 0. 0. 0. 0.
Moreover, some * marks are present into the example files. The comment
file, located in the SRC_qtl directory, mentions that they "have meaning
when SUMA is in line 1 case.inq". But such line seems to be deprecated,
isn't it ?
Thank you for your help.
Cheers,
William
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
