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