Sorry, I misinterpreted the question Thank you

________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> Enviado: viernes, 1 de julio de 2016 01:24:03 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] how to solve this problem Dear delam...@unam.mx, this does not answer the question, as if there is a gap in the density of states, there must be a gap in the band structure and vice versa, idependent whether it is a half-metal or an insulator. Possible problems are for example -- one of the DOS or band structure are not calculated with U but only with GGA, ==> check the manual how to do it correctly -- if the direction(s) in k-space where bands are crossing the Fermi energy are not plottet, then it might seem that the band structure has a gap but not the dos ==> select the correct path in k-space (use xcryden to define it by hand in case it is not provided for a particular structure). However, as there is no information about details of the structure and calculation, any answer will stay speculation. 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 [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Freitag, 1. Juli 2016 16:11 An: wien wien Betreff: Re: [Wien] how to solve this problem This is not a problem, there are many systems with that characteristic CrO2, Sr2FeMoO6, etc. they are called half metals because only half of the electrons can conduct. ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de YOUB OUMELKHEIR <khei...@live.fr> Enviado: viernes, 1 de julio de 2016 05:10:53 a. m. Para: wien wien Asunto: Re: [Wien] how to solve this problem Dear wien2kwannier developer i am a novice wien2k user.i am running wien2k version 14.1 i have studied the electronic properties of an anti-perovskite with GGA+U approximation. but i have a problem the band structure show a gap in the spin up but the density of state doesn't show this gap. how to solve this problem? i would really appreciate your feedback .thank you! ________________________________ From: khei...@live.fr To: wien@zeus.theochem.tuwien.ac.at Subject: question Date: Fri, 1 Jul 2016 11:01:35 +0100 Dear wien2kwannier developer i am a novice wien2k user.i am running wien2k version 14.1 i have studied the electronic properties of an anti-perovskite with GGA+U approximation. but i have a problem the band structure show a gap in the spin up but the density of state doesn't show this gap. how to solve this problem? i would really appreciate your feedback .thank you! _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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