Probably the note of Prof. Stefaan Cottenier (see chapter 7) @
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf will
help you for your first question.
Regards.
Lawal
On Tuesday, May 15, 2018, 10:38:14 AM GMT+8, Gavin Abo
<gs...@crimson.ua.edu> wrote:
I'm fairly certain that the asterisk's symbol (*) corresponds to the s = -1
column for the orbital quantum number (j) in Table 6.6 on page 107 in the
WIEN2k 17.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. For
example, p* is the 1/2. Without the asterisk, the p is the 3/2 in the s = +1
column.
>From what I have read, the :BAN label block in case.scf or case.scf2* shows
>only the bands around EF
>[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13238.html ].
On 5/14/2018 4:31 PM, Sergio Castillo Robles wrote:
Hi dear Wien users,
I am running the latest version of wien2k, 17.1
I have a couple of questions about output files generated with wien2k, I was
looking for answers in the UG and other sites but i couldn't find the answer.
The first question is about the asterisks simbols that appears after the
selection of the separation energy between core and valence states in lstart, I
can see that some orbitals are tagged with an asterisk, what are the asterisk
standing for? Maybe its an obvious answer but i can't figure it out.
The other question is about the bands showing in the scf2 file, why does it
only shows a fraction of the total bands? (apparently the last 16 bands)
Thanks for your time and patience. Best regards.
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