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Re: [abinit-forum] band structure calculation with HGH pseudopotentials

From: Dr MJ Verstraete <mjv500@york.ac.uk>
To: forum@abinit.org
Subject: Re: [abinit-forum] band structure calculation with HGH pseudopotentials
Date: Thu, 17 Apr 2008 15:10:24 +0100 (BST)

Check the Fermi energy - the eigenvalues are relative due to pseudopotential contributions, and should only be compared to Ef. It has probably shifted by 4 ev as well.

Matthieu

================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14

[abinit-forum] band structure calculation with HGH pseudopotentials, Denis Dolgos, 04/11/2008
- Re: [abinit-forum] band structure calculation with HGH pseudopotentials, Anglade Pierre-Matthieu, 04/15/2008
  - Re: [abinit-forum] band structure calculation with HGH pseudopotentials, Denis Dolgos, 04/17/2008
    - Re: [abinit-forum] band structure calculation with HGH pseudopotentials, Dr MJ Verstraete, 04/17/2008