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

2015-09-27 Thread Fecher, Gerhard
Does the structure have inversion symmetry or is it a complex calculation ? 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."

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

2015-09-27 Thread 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 h

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

2015-09-27 Thread Fecher, Gerhard
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 Gerha

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

2015-09-27 Thread tran
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 cry