The ABINIT Users Mailing List ( CLOSED )

[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