The ABINIT Users Mailing List ( CLOSED )

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

On 19 Apr 2007, at 02:03, Paul Fons wrote:

> I thought I would relay a simple rule that MSI uses in their  
> Materials Studio.  They calculate the number of extra bands (beyond  
> the valence electrons/2) as a proportion -- I think they add 10%  
> more.  As far as I can see the calculation time difference is  
> really minimal.  This is especially true in light of the fact that  
> the SCF will converge more slowly if you get it wrong.

ABINIT works with a number of extra bands proportional to the number  
of atoms.
See the input variable "fband" of ABINIT
http://www.abinit.org/Infos_v5.3/input_variables/vargs.html#fband

Xavier