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Bond-length and magnetisation for Fe dimer

From: taokun76@hotmail.com
To: forum@abinit.org
Subject: Bond-length and magnetisation for Fe dimer
Date: Tue, 4 Apr 2006 22:38:08 +0200

Dear Abinit user,

When I put an iorn dimer in a box with different acell,the bond-lengths and
magnetisations of the dimer differ greatly! (All the SCF iterations
converged.I also checked the convergence with ecut,and the only differences
between these input files are the different box acells.) I don't the reseaons
about this problem.

Does anyone have the similar experiences? Could you give me some advice about
this and what should I deal with it?

Thank you in advance

Kun Tao

Bond-length and magnetisation for Fe dimer, taokun76, 04/04/2006
- Re: [abinit-forum] Bond-length and magnetisation for Fe dimer, Nicola Marzari, 04/04/2006