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



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

Wien mailing list

Reply via email to