Yes, you miss the   -orb   option in the lapw1 lines.

checkout the file :log to see how the scf calculations is done in the individual steps.


Am 29.12.2015 um 08:26 schrieb Soumen Bag:
Dear User and expert,

I am doing GGA+U calculation of AFM NiO. I am using the structure file
given in SRC and NiO.inorb as mentioned in user guide.


my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
showing around 1.3 ev. i used following steps for dos calculation.
x lapw1 -up
x lapw1 -dn
x lapw2 -qtl -up
x lapw2 -qtl -dn
x tetra -up
x tetra -dn

am i missing something?
any help will be appreciated.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*



_______________________________________________
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


--
--------------------------------------------------------------------------
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

Reply via email to