The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 14 Feb 2007, at 17:35, Pascal Rausch wrote:

> Hello,
>
> from my understanding it should be possible to use Abinit to  
> calculate the Electron Localization Function (ELF) or the Electron  
> Localization Indicator  (ELI) from the Abinit Output Wave file. Is  
> this correct? If it is correct are there already tools able to  
> compute these quantities from the Abinit output?

Dear Pascal Rausch,

It should be possible to compute such functions from the output  
wavefunction file, indeed.
To my knowledge, nothing is yet available to do that, unfortunately.

However, Razvan Caracas thinks he might have the time to code this  
for v5.4 ...

Interested to contribute ?

A post-processor, starting from the output wavefunction file is not  
the best solution :
one should generate the kinetic energy density from inside the main  
program, and
output it (like the density), then treat this information.

Xavier