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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