[Wien] how to solve this problem

[delamora]

Sorry, I misinterpreted the question

Thank you

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at 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 delamora at 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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora at 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-bounces at zeus.theochem.tuwien.ac.at> en nombre de YOUB OUMELKHEIR <kheir31 at 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: kheir31 at live.fr
To: wien at 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!

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