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" <mghoohestan...@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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