Author Topic: Can we specify the basis for a species  (Read 4312 times)

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Offline zhangguangping

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Can we specify the basis for a species
« 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.

Offline Nordland

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Re: Can we specify the basis for a species
« Reply #1 on: November 9, 2010, 08:06 »
This is only possible in ATK 10.8

Offline zhangguangping

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Re: Can we specify the basis for a species
« Reply #2 on: November 9, 2010, 11:59 »
This is only possible in ATK 10.8
Thanks!