[Wien] Some questions about output files

[Lawal Mohammed]

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 <gsabo at 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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