[Wien] Fwd: Problem in Gap

[Marzieh Gh]

---------- Forwarded message ----------
From: Marzieh Gh <mghoohestani18 at gmail.com>
Date: Wed, Sep 23, 2015 at 11:18 AM
Subject: Problem in Gap
To: wien at zeus.theochem.tuwien.ac.at



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.





In case.scf:



Gap:  -99999. Ry = -9999 eV (metallic)


 why?





 please help me





Regards

-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran




-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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