Boy you are boring, 
No one knows what you did in particular, so how can anyone answer ?
and not everyone likes to work for you at Sunday

Do what Laurence suggested:       Why do you have in the first cycle of your 
attached file 496 electrons and later only 96 ? Did you check that ? 


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Marzieh Gh 
[mghoohestan...@gmail.com]
Gesendet: Sonntag, 27. September 2015 12:15
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in Gap value??(semiconductor not mettalic)

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
[https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif]


--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran

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