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

[William Lafargue-Dit-Hauret]

Thanks for the explanations.

However, according to my tests and the UG 8.19.2, it seems such format 
is deprecated since the qtl version of Wien2k07.

Indeed, the qtlmain.f file does not accept the stars. In such a way, it 
seems the summation is done over all states.

W.

Le 6/02/19 à 15:41, Peter Blaha a écrit :
> 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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