QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zhangguangping on November 9, 2010, 06:55

Title: Can we specify the basis for a species
Post by: zhangguangping on November 9, 2010, 06:55

Hi all,
Is there a way to specify the basis for certain species instead of using SZP ,DZP and so on.
I want to different the same species for their different locations.
Say,for Au atoms,some at the surface and some in the bulk.I want to different them in the same calculation.
I know this can be done by siesta.
We can specify Au_bulk and Au_surface in the input file, and give Au_bulk.psf and Au_surface.psf,this is enough,in addition,you can specify the basis for them by setting the rc's instead of using DZP,SZP and so on.

I wonder how to do it in ATK-2008.10.

Thanks.

Title: Re: Can we specify the basis for a species
Post by: Nordland on November 9, 2010, 08:06

This is only possible in ATK 10.8

Title: Re: Can we specify the basis for a species
Post by: zhangguangping on November 9, 2010, 11:59

Quote from: Nordland on November  9, 2010, 08:06

This is only possible in ATK 10.8

Thanks!