[Sax-project-users] nband

[marsamos at democritos.it]

Dear Ali, the polarizability is a function of the density and the 
number of conduction bands. SO even if the code does not dead if you 
use nbandmin different from 1, for representing correctly the 
polarizability you have to include all the valence bands (nbandmin=1). 
For nbandmax you need to put a multiple of the number of proc 
(unfortunatly I had'not have time to change this ). But how to chooose 
nbandmax? you have to perform a convergence test increasing the number 
of bands. For a 3D semiconductor, usually nbandmax~3.5 * 
number_of_valence_bands.

bests

Layla

Quoting kazempoor at ph.iut.ac.ir:

> Hi All
> For Gw calculation in 72 atom supercell I used nband=512, because the 
> number of processor that I am using is 4 node each of them containing 
> 32 cores equals 128. But  should nbandmin start from 1 or can I start 
> from higher value?
> for nbandmax ,should I put  just multiple of the number of processor 
> ,for example 3*128=384 or can I put every thing?
> thanks a lot
>
> Ali Kazempour
> Physics Department, Isfahn University of Technology
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