[Wien] Problem in Gap value??(semiconductor not mettalic)

[tran at theochem.tuwien.ac.at]

This would be better that you send the whole file case.scf, not only
a part of it. This would help us to understand the problem.

F. Tran

On Sun, 27 Sep 2015, Marzieh Gh wrote:

> 
> Dear Prof.Blaha & Tran & Laurence Marks
> 
>  
> 
> 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.
> 
>  
> 
> You said to check case.in2. I  check the second  line of my case.in2: 
> 
>  
> 
>   -15.50  496.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
> 
>  
> 
> There  is a space before the second  number .
>
> 
> 
>  A part of case.scf sent.
> 
>  
> 
> Why my calculations show metallic???
> 
>  please help me
> 
> Regards
> 
> [cleardot.gif]
> 
> 
> --
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
> 
> 
>