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<p>Sorry, I misinterpreted the question</p>
<p>Thank you<br>
</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher@uni-mainz.de><br>
<b>Enviado:</b> viernes, 1 de julio de 2016 01:24:03 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] how to solve this problem</font>
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<div class="PlainText">Dear delamora@unam.mx,<br>
this does not answer the question,<br>
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.<br>
<br>
Possible problems are for example<br>
-- one of the DOS or band structure are not calculated with U but only with GGA,
<br>
==> check the manual how to do it correctly<br>
-- if the direction(s) in k-space where bands are crossing the Fermi energy are not plottet,<br>
then it might seem that the band structure has a gap but not the dos <br>
==> select the correct path in k-space (use xcryden to define it by hand in case it is not provided for a particular structure).<br>
<br>
However, as there is no information about details of the structure and calculation, any answer will stay speculation.
<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora@unam.mx]<br>
Gesendet: Freitag, 1. Juli 2016 16:11<br>
An: wien wien<br>
Betreff: Re: [Wien] how to solve this problem<br>
<br>
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.<br>
<br>
________________________________<br>
De: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de YOUB OUMELKHEIR <kheir31@live.fr><br>
Enviado: viernes, 1 de julio de 2016 05:10:53 a. m.<br>
Para: wien wien<br>
Asunto: Re: [Wien] how to solve this problem<br>
<br>
Dear wien2kwannier developer<br>
<br>
i am a novice wien2k user.i am running wien2k version 14.1<br>
i have studied the electronic properties of an anti-perovskite<br>
with GGA+U approximation.<br>
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.<br>
how to solve this problem?<br>
i would really appreciate your feedback .thank you!<br>
<br>
<br>
________________________________<br>
From: kheir31@live.fr<br>
To: wien@zeus.theochem.tuwien.ac.at<br>
Subject: question<br>
Date: Fri, 1 Jul 2016 11:01:35 +0100<br>
<br>
<br>
<br>
Dear wien2kwannier developer<br>
<br>
i am a novice wien2k user.i am running wien2k version 14.1<br>
i have studied the electronic properties of an anti-perovskite<br>
with GGA+U approximation.<br>
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.<br>
how to solve this problem?<br>
i would really appreciate your feedback .thank you!<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
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