The ABINIT Users Mailing List ( CLOSED )

[saadi LAMARI <s_lamari@yahoo.fr>]

Dear Abinit users

Could any of you out there tell me you to download the
code abinit?

Many Thanks in advance.

Sincerely, 
Dr. S. Lamari


 --- Masayoshi Mikami <mmikami@yk.rim.or.jp> a écrit :
> Dear Xingjun,
> 
> For the charge balance:
>
http://www.abinit.org/ABINIT/Infos_v4.3/vargs.html#charge
> 
> Kindly remember, this is just the trick (charge
> smearing 
> with jellium model). You might also want to consult
> with 
> this ML archive by keyword search, e.g. you could
> notice
>
http://www.abinit.org/wws/arc/forum/2004-04/msg00037.html
> 
> In passing, spin-non-polarized or spin-polarized:
>
http://www.abinit.org/ABINIT/Infos_v4.3/varbas.html#nsppol
> Some tests in ~ABINIT/Test_*/*.in could be followed 
> for "molecule in supercell". 
> ( http://www.abinit.org/ABINIT/Infos/FAQ.html#setup
> )
> 
> But I am not sure such calculation ("charged
> molecule 
> in supercell", with charge-smearing) could
> correspond 
> to "realistic" charged molecule (in gas phase).
> If MO calculation like Gaussian is available there, 
> it might not be a bad idea to try it and compare 
> the result with the one with ABINIT...
> 
> Good continuation,
> Masayoshi
> 
> From: "Xingjun Wang" <wang-5@imr.tohoku.ac.jp>
> Subject: [abinit-forum] charged benzene?
> Date: Sat, 5 Jun 2004 17:36:12 +0900
> Message-ID:
> <200406050829.i558TAIo017308@atlas.pcpm.ucl.ac.be>
> 
> > Dear all:
> > 
> > If I want to add a hole or electron to a benzene,
> how should i to compute the of energy and wave
> function of this charged benzene by abinit? Now I
> can compute the energy and wave function of
> uncharged benzene very well by abinit.But I do not
> know how to compute the charged benzen.
> > Thank you.
> > 
> > Wang 

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