You need a proper antiferromagnetic structure.

Am 20.04.2016 um 16:03 schrieb ADIL ES-SMAIRI:
Dear, Dr Blaha CuO is supposed to a semiconductor which have a direct
band gap but,when I do the calcul  with GGA+U and MBJ the calcul show
that CuO is a metallic element.how to solve this problem.
cordially

--
--------------------------------------------------------------------
Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of physic-Beni Mellal
Tel: +212 673 445 992
---------------------------------


_______________________________________________
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