[ase-users] Any calculator add-ons?

[ZhenHua Zeng]

Hi Augustus,

As much as i know, there are few empirical potential codes working on 
ionic crystal.
DFT codes are supposed to work well on ionic crystal. And there is so 
much variety, such as GPAW or Dacapo etc in ASE.

Best wishes!
ZhenHua

On 2011/3/31 4:23, Augustus Low wrote:
> Dear all,
>
> I'm trying to simulate the potential energies for both hydroxyapatite 
> and fluorapatite. However I'm unable to calculate their potential 
> energies because the EMT calculator does not support the calculations 
> of the P, F and Ca elements. Any idea if other calculators can help 
> solve this problem?
>
> Regards,
> Augustus
>
>
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-- 
ZhenHua Zeng
Technical University of Denmark
Department of Physics
Building 307, Room 242
DK-2800 Kongens Lyngby
Denmark
Mob.: (+45) 5278 0888
Tel.: (+45) 4525 3234
Fax.: (+45) 4593 2399
Email: Zhenhua.Zeng at fysik.dtu.dk
---------------------------------

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