The ABINIT Users Mailing List ( CLOSED )

[Fabrizio Cleri <cleri@casaccia.enea.it>]

Hi,
we are doing some angular decomposition of wavefunctions in molecules 
based on the ABINIT capabilities discussed below...
however, I have some basic doubt: what does it mean the d, f, g 
component when I start from atoms which have only s and/or p electrons? 
In some cases we found C atoms with the f component being the 90% of 
the wf for a particular k and band...

thanks for your patience,
F. Cleri



Inizio del messaggio inoltrato:

> Da: verstraete@pcpm.ucl.ac.be
> Data: Gio 30 Gen 2003  18:00:13 Europe/Rome
> A: forum@abinit.org
> Cc: balkagl@sancharnet.in
> Oggetto: [abinit-forum] angular momentum decomposition of KS states.
> Rispondere-A: verstraete@pcpm.ucl.ac.be
>
> In answer to the mail below, a brief explanation of what you can now 
> do to
> analyse the s, p, d, character of a given state:
>
> If cut3d is called, and a _WFK file is entered instead of a _DEN file, 
> you
> get a menu for the analysis of the different electronic states.
>
> If appropriate (ie. more than 1 choice) you can choose a kpoint, a 
> band, a
> spin polarisation, and (4.0.3?) a spinorial component.
>
> cut3d extracts the appropriate wavefunction, and asks you if you want 
> to
> do its angular analysis. Typing 1 (yes) here will do the analysis:
> for each atom, the wavefunction surrounding the atom will be projected
> into s, p, d, f, and g components. The output is the relative 
> percentage
> of spdfg, for each atom, and then globally for the state. The 
> projection
> is fast, but depends on your cutoff energy, so for 100s of bands it can
> take a few minutes or even a 1/4 an hour.
>
> Afterwards, type 12 to exit the next menu (other operations on the
> wavefunction), and 1 if you want a new state to analyse. Otherwise 2 to
> exit. Simple, hmmm?
>
> This process is still fairly painful if you don't script it (simple 
> enough
> since cut3d reads from stdout) to loop over kpts and bands. I will in
> future combine this to give you angular momentum decomposition of the 
> DOS,
> but as yet I don't see any relativistic effects on my time, so we'll 
> have
> to wait.
>
>
> Matthieu
>
> --
> ===================================================================
> Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be
> PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
> B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52
>
> ---------- Forwarded message ----------
> Date: Thu, 30 Jan 2003 16:05:43 +0100
> From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
> To: Bal K. Agrawal <balkagl@sancharnet.in>
> Cc: mverstra@pcpm.ucl.ac.be
> Subject: Re: Abinit
>
> Dear Bal K. Agrawal,
>
> Bal K. Agrawal wrote:
> > Dear Prof. Gonze
> >    In the Abinit code we want to know the contributions of atomic
> > orbitals to the electronic state of the system. Is it possible ? If 
> > yes,
> > please explain us.
> > with best regards.
> > Prof. B. K. Agrawal
> > Physics Department
> > Allahabad University
> > INDIA
>
> I relay your demand to the appropriate person (Matthieu Verstraete,
> who developed this for v4.0 , so this is very recent). Still,
> it would be better to send such mail to forum@abinit.org , where
> all the interested persons (both knowning the solution or
> interested to hear about) will be contacted.
>
> Good continuation,
> Xavier Gonze


______________________________________
Fabrizio Cleri
ENEA, UTS Materiali e Nuove Tecnologie
Centro Ricerche Casaccia, s.p. 050
00100 Roma A.D., Italy
tel.: +39-06-30484825
fax: +39-06-30484729
e-mail: cleri@casaccia.enea.it
e-page: http://babylon.casaccia.enea.it/TMM.html