Re: [Wien] Band structure and Dos contradiction of an alloy

Sorry, I missed that the bandstructure was metallic and the DOS semiconducting, but this case I did never see when the Fermi energy was given correctly in case.insp. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is

Re: [Wien] Band structure and Dos contradiction of an alloy

This should not be the problem since spaghetti gives no gap. On Monday 2018-03-19 10:38, Fecher, Gerhard wrote: Date: Mon, 19 Mar 2018 10:38:31 From: "Fecher, Gerhard" Reply-To: A Mailing list for WIEN2k users To: A Mailing list for

Re: [Wien] Band structure and Dos contradiction of an alloy

Did you check the spaghettis for all relevant directions ? If not, plot the band structure for other directions. 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

Re: [Wien] Band structure and Dos contradiction of an alloy

Hi, Have you tried a denser k-mesh for the DOS? What is the value of the gap with the DOS? FT On Monday 2018-03-19 08:58, hüsnü kara wrote: Date: Mon, 19 Mar 2018 08:58:13 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users To:

[Wien] Band structure and Dos contradiction of an alloy

Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is metallic, dos tells that it is semiconducting. I sent your official e-mails bandstructure graphics, dos graphics, related struct file and converged SCF cycle