[Wien] Requestion: Problem in Gap

[Laurence Marks]

If you look at your file, you have 248 states in the first part of
case.scf, and 48 later.

Check the second line of your case.in2, which will be (different values)
something like

  -14.00    1104.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

Put a space or two before the second number (1104 above) then test again. I
suspect the format is wrong, this occurs in some cases.


On Fri, Sep 25, 2015 at 3:45 PM, Marzieh Gh <mghoohestani18 at gmail.com>
wrote:

> 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
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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