[Wien] Fwd: Problem in Gap

[tran at theochem.tuwien.ac.at]

Hi,

Send the file case.scf such that we can have a look.

F. Tran

On Wed, 23 Sep 2015, Marzieh Gh wrote:

> 
> ---------- 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
> 
> 
>