The ABINIT Users Mailing List ( CLOSED )

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

Dear Torsten,

torsten.schmidt@s1999.tu-chemnitz.de wrote:
> Dear Abinit users!
>
> Is there any possibility to get a energy selective (energy range E1-E2) 
> electron
> density as an output in the form of the standart nameo_DENS files ?
>
> thanks 
>
> Torsten

Presently, there are possibilities that come quite close to what
you ask :
(1) in v4.2 , you might use the input variable "stmbias" to generate
 a charge density map for the states close to the Fermi energy,
 within a range from the Fermi energy (positive or negative).
 See Test_v4#46 .
(2) you might generate, using a non-self-consistent run, the
 charge density corresponding to the arbitrary occupation
 of selected states and bands, see Test_v2#47 .

If you want really an arbitrary range of energies, you might
use "stmbias" twice, with the two energies, to generate two different 
densities
that you subtract...
You might also have a look at the routine newocc.f , to see how
the occupation numbers are generated when stmbias is present,
and modify it to treat two different energies ?!

Good continuation,
Xavier