[Wien] Jeff=1/2 and 3/2 states using case.cf files

[Peter Blaha]

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/wien@zeus.theochem.tuwien.ac.at/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
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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