[Wannier] Wannier Digest, Vol 85, Issue 2

[jiaxu yan]

Dear ALL

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)?

Best Regards,
Jiaxu Yan

Nanyang Technological University, Singapore <http://www.ntu.edu.sg/>

2015-02-03 19:00 GMT+08:00 <wannier-request at quantum-espresso.org>:

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>    1. Re: Error reading .eig file (Gibertini Marco)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 03 Feb 2015 09:04:36 +0100
> From: Gibertini Marco <marco.gibertini at epfl.ch>
> To: SRKC Sharma Yamijala <sharmajncasr at gmail.com>
> Cc: "<wannier at quantum-espresso.org>" <wannier at quantum-espresso.org>
> Subject: Re: [Wannier] Error reading .eig file
> Message-ID: <54D08114.80305 at epfl.ch>
> Content-Type: text/plain; charset="windows-1252"; Format="flowed"
>
> Dear Sharma,
>
> please check again your input file. You are telling Wannier to deal with
> 34 bands (num_bands=34) but in your .eig file there are actually 92 bands!
> As the warning message suggests, 'If your pseudopotentials have shallow
> core states remember to account for these electrons' and so you might
> want to exclude some low-lying bands.
>
> Kind regards,
> Marco Gibertini
>
> --
> ****
> Marco Gibertini
> ****************************************
> Post-doctoral Research Scientist
> Theory and Simulation of Materials
> ?cole Polytechnique F?d?rale de Lausanne
>
>
>
> On 02/03/2015 05:58 AM, SRKC Sharma Yamijala wrote:
> >
> > baruo3.eig
> > <
> https://docs.google.com/file/d/0B7l7TJgy0hzhRk81aXp2a0QyOVE/edit?usp=drive_web
> >
> >
> > Dear Wannier developer,
> >
> > Wannier90 is complaining against reading the .eig file. I couldn't
> > find any mistake in my calculation. Even I have added spaces between
> > columns in the eig file but couldn't find any reason for the error.
> > Could you please help me in this regard.
> >
> > Below I have given the error and I have attached input and *.eig files
> > for your reference. If needed please let me know, I will try to upload
> > the *.amn and *mmn files (mmn is ~ 4 GB, and hence, not attached here.
> > I can keep it in Gdrive if needed).
> >
> >  Wannier90: Execution started on  2Feb2015 at 21:19:39
> > Found a mismatch in baruo3.eig
> > Wanted band  : 1 found band  : 35
> > Wanted kpoint: 2 found kpoint: 1
> > A common cause of this error is using the wrong
> > number of bands. Check your input files.
> > If your pseudopotentials have shallow core states remember
> > to account for these electrons.
> >  Exiting.......
> >  param_read: mismatch in baruo3.eig
> >
> > Thanking you,
> > Sincerely,
> > Sharma.
> >
> >
> >
> >
> >
> >
> > ********************************************************
> > *Chaitanya Sharma,*
> > *Prof. Pati'*s group,
> > Chemistry and Physics Materials unit,
> > JNCASR, BANGLORE,
> > Lab:: (080-2208) 2581, 2809
> > https://sites.google.com/site/sharmasrkcyamijala/
> > *********************************************************
> >
> >
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