[Wien] character plot, crystallography related and min_lapw

[Lawal Mohammed]

Dear Gavin,
Thank you very much for your suggestion. Yes, I have tried different size of heavier plotting but in vain. What I observed was, the program does not read/recognise my jtype input for my case, because on w2web only atom number and size are printed. However, I can plot the band structure without editing the band character options.
Dear Prof Laurence Marks,I am sorry for going back, in my previous mail I used -i 150, but the scf circles terminate at 40 iterations. Why should it stops at 40 while it's suppose to reach 150, because of -i 150?
Many thanks for your time.
With kind regards.
Lawal 

 

     On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo <gsabo at crimson.ua.edu> wrote:  
 
  
   1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem?   
 
The band character plot using the default "line switch" of 0.2 works well for TiC but it does not always work well for other structures [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html ]. Have you tried increasing the "line switch" value?

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