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
