[ase-users] Any calculator add-ons?

[Augustus Low]

Hi ZhengHua,

Thank you for your help. Any idea how I can import these calculators and use
them? Meaning like the command codes?

Grateful,
Augustus

On Thu, Mar 31, 2011 at 4:06 PM, ZhenHua Zeng <zhenhua.zeng at fysik.dtu.dk>wrote:

>  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
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> Email: Zhenhua.Zeng at fysik.dtu.dk
> ---------------------------------
>
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