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

[Laurence Marks]

Add two spaces before the 496 and run again.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://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
On Sep 27, 2015 05:16, "Marzieh Gh" <mghoohestani18 at gmail.com> wrote:

> Dear Prof.Blaha & Tran & Laurence Marks
> <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Laurence+Marks%22>
>
>
>
> 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
>
>
> --
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
>
>
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