<div dir="ltr">Dear ALL<div><br></div><div>I want to plot the Fermi-surface contours for MoS2 using kslice = true. I am so confused about the setting about below parameters: kslice_corner. kslice_b1, kslice_b2 and how to get the Fermi surface containing the whole 1st brilliouin zone in MoS2 (for everytime I got part of that)? </div><div><br></div><div>Best Regards,</div><div>Jiaxu Yan</div><div><br></div><div><h3 class="" style="font-size:18px;font-weight:normal;margin:0px;padding-top:0px;padding-right:0px;padding-left:0px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap"><a href="http://www.ntu.edu.sg/" style="color:rgb(102,0,153);text-decoration:none">Nanyang Technological University, Singapore</a></h3></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-02-03 19:00 GMT+08:00 <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Wannier mailing list submissions to<br>
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1. Re: Error reading .eig file (Gibertini Marco)<br>
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Message: 1<br>
Date: Tue, 03 Feb 2015 09:04:36 +0100<br>
From: Gibertini Marco <<a href="mailto:marco.gibertini@epfl.ch">marco.gibertini@epfl.ch</a>><br>
To: SRKC Sharma Yamijala <<a href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>><br>
Cc: "<<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>" <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Subject: Re: [Wannier] Error reading .eig file<br>
Message-ID: <<a href="mailto:54D08114.80305@epfl.ch">54D08114.80305@epfl.ch</a>><br>
Content-Type: text/plain; charset="windows-1252"; Format="flowed"<br>
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Dear Sharma,<br>
<br>
please check again your input file. You are telling Wannier to deal with<br>
34 bands (num_bands=34) but in your .eig file there are actually 92 bands!<br>
As the warning message suggests, 'If your pseudopotentials have shallow<br>
core states remember to account for these electrons' and so you might<br>
want to exclude some low-lying bands.<br>
<br>
Kind regards,<br>
Marco Gibertini<br>
<br>
--<br>
****<br>
Marco Gibertini<br>
****************************************<br>
Post-doctoral Research Scientist<br>
Theory and Simulation of Materials<br>
?cole Polytechnique F?d?rale de Lausanne<br>
<br>
<br>
<br>
On 02/03/2015 05:58 AM, SRKC Sharma Yamijala wrote:<br>
><br>
> baruo3.eig<br>
> <<a href="https://docs.google.com/file/d/0B7l7TJgy0hzhRk81aXp2a0QyOVE/edit?usp=drive_web" target="_blank">https://docs.google.com/file/d/0B7l7TJgy0hzhRk81aXp2a0QyOVE/edit?usp=drive_web</a>><br>
><br>
> Dear Wannier developer,<br>
><br>
> Wannier90 is complaining against reading the .eig file. I couldn't<br>
> find any mistake in my calculation. Even I have added spaces between<br>
> columns in the eig file but couldn't find any reason for the error.<br>
> Could you please help me in this regard.<br>
><br>
> Below I have given the error and I have attached input and *.eig files<br>
> for your reference. If needed please let me know, I will try to upload<br>
> the *.amn and *mmn files (mmn is ~ 4 GB, and hence, not attached here.<br>
> I can keep it in Gdrive if needed).<br>
><br>
> Wannier90: Execution started on 2Feb2015 at 21:19:39<br>
> Found a mismatch in baruo3.eig<br>
> Wanted band : 1 found band : 35<br>
> Wanted kpoint: 2 found kpoint: 1<br>
> A common cause of this error is using the wrong<br>
> number of bands. Check your input files.<br>
> If your pseudopotentials have shallow core states remember<br>
> to account for these electrons.<br>
> Exiting.......<br>
> param_read: mismatch in baruo3.eig<br>
><br>
> Thanking you,<br>
> Sincerely,<br>
> Sharma.<br>
><br>
><br>
><br>
><br>
><br>
><br>
> ********************************************************<br>
> *Chaitanya Sharma,*<br>
> *Prof. Pati'*s group,<br>
> Chemistry and Physics Materials unit,<br>
> JNCASR, BANGLORE,<br>
> Lab:: (080-2208) 2581, 2809<br>
> <a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
> *********************************************************<br>
><br>
><br>
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