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.
2 possibilities:
a) your case.insp file is wrong
b) you did not run the x lapw2 -qtl step properly.
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?
For min_lapw the -i 150 switch means 150 geometry steps.
In each geometry step a "run_lapw -i 40" is issued by default (unless
you use -j ....) and apparently in your case the 40 scf cycles do not
give converged forces.
As was mentioned before: usually run_lapw -min (using MSR1a) is much
more efficient then then the old min_lapw, but of course, if you have
enough time to wait, you can still use the old way.
Many thanks for your time.
With kind regards.
*/Lawal
/*
On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo
<gs...@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?
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
