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

Attachment: scf..docx
Description: MS-Word 2007 document

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