The ABINIT Users Mailing List ( CLOSED )

[Nicola Marzari <marzari@MIT.EDU>]

Dear Kun Tao,

you should be aware that this is a difficult system to work
with, with many states of different multiplicities, and with
different competing symmetries for the same multiplicity.
In addition, GGA performs (very) poorly.

As a starting point, have a look at the Chem Phys Lett by
Joachim Sauer (2002), using quantum-chemistry approaches,
with references to the experimental literature (esp. Leopold
et al, late '80s).

Best,

                        nicola



taokun76@hotmail.com wrote:
> 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

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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari@mit.edu http://quasiamore.mit.edu