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Re: bandstructure with more than 50 k-points


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  • From: bart.partoens@ua.ac.be
  • To: forum@abinit.org
  • Subject: Re: bandstructure with more than 50 k-points
  • Date: Thu, 11 Aug 2005 14:43:09 +0200

Hello,

Version 4.4 prints indeed the eigenvalues for maximum 50 k-points.
The contradiction between the program's output and the documentation
is due to a small typo/bug in the file "prteigrs.F90".
It is solved from version 4.5.3.

You can read the details in my post from 27 May 2005:

Subject: Re: [abinit-forum] All k-points are not printed when use prtvol=10
Date: Fri, 27 May 2005 15:11:28 +0200

Best regards,
Batr Partoens.


----- Original Message -----
From: "Steven Homolya" <steven.homolya@sci.monash.edu.au>
To: <forum@abinit.org>
Sent: Thursday, August 11, 2005 4:03 AM
Subject: [abinit-forum] bandstructure with more than 50 k-points


> Dear fellow Abinitioners,
>
> I have iscf=-2, and lots of k-points for a bandstructure calculation but the
> output stops at 50 k-points. After printing the eigenvalues for 50 k-points,
> output file says:
>
> prteigrs : prtvol=0 or 1, do not print more k-points.
>
> This appears contradictory to documentation, i.e. prtvol variable
> description:
>
> prtvol=0 or 1: ... if iscf=-2, the eigenvalues for all the k points are
> printed anyway.
>
> I'll try again with prtvol=2.
>
> --
> Steven Homolya
> School of Physics
> Monash University, VIC 3800
> Australia
> Tel: +61 3 9905 3646
> Fax: +61 3 9905 3637
>
>



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