The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <steven.homolya@spme.monash.edu.au>]

rgiro@macbeth.if.usp.br wrote:
> Dear all,
>
> I am performing a band structure calculation on a molecular crystal with
> 90 atoms. There are 124 occupied energy levels. In order to obtain the
> information of the high occupied band (valence band and conducting band) I 
> need
> at least nband=125. With this
> value for nband the necessary memory is to large, more than 8 GB of memory
> considering a energy cutoff (ecut= 20 Ha). Is there a way to compute only the
> highest occupied and lowest unoccupied band with nband keyword, for example
> nband from energy level 115 to 135? The purpose is to save memory and hard
> disc.
>
> Most appreciations for your kind reply and help.
>
>
> Sincerely
> Ronaldo Giro
>
> Department of Mechanical and Materials Physics
> Institute of Physics - University of São Paulo - São Paulo - Brazil
> email: rgiro@macbeth.if.usp.br  


Have you made the most of the usual memory saving options?, i.e.,

mkmem 0
mffmem 0

You will need hard disk space (instead of memory) for this.

Steve