If you click on "run SCF" in the left menu of w2web, are the "parallel",
"spinorbit", "spin polarized", and "orbital pot (DFT+U)" boxes checked
on the SCF Cycle page? If not, you can check the boxes next to them
(except "parallel" might have to be changed using "change session" in
the left menu). After that, check the box next to "only save
parameters", click the "start SCF cycle" button, then click back on
"Bandstructure" in the left menu. Then, you should see "x lapwso -up
-p" (with a checked "orb" box next to it) on the Band structure page.
On 10/5/2015 10:45 AM, delamora wrote:
Yes, you are right, but the problem is that I used the navigator and the lapwso
step is not there.
________________________________________
You probably missed the lapwso step:
x lapw1 -band -p -up
x lapw1 -band -p -dn
x lapwso -up -orb -p
x spaghetti -up -p -so
On 10/03/2015 08:48 PM, delamora wrote:
Dear Dr. Blaha,
I found what I think is a problem in bandstructure plots:
I calculated BaRuO3 with "-so -orb" which is a cubic perovskite.
When I plotted the band structure I put
"x spaghetti -up -p" without the "so" option and the plot came ok, but
"x spaghetti -up -p" with the "so" option then the plot came wrong, it
was done with BaRuO3.klist and not with the BaRuO3.klist_band.
I attach the result.
Pablo de la Mora
_______________________________________________
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/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
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
