[Wien] Requestion: Problem in Gap

[Marzieh Gh]

Dear Prof.Blaha & Tran



I'm calculating electronic band structure of KTiOPO4 & isostructural
crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But
my calculations show metallic.

According to these calculations the bottom of the conduction band crosses
the fermi level,The gap is located in Valance band. A part of case.scf sent.
 why?
 please help me
Regards



-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf..docx
Type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
Size: 15313 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150926/945014da/attachment-0001.docx>