[ase-users] Any calculator add-ons?

[ZhenHua Zeng]

Hi Augustus,

You need to install them before importing and using them.
You can find the introduction of installment in the website of codes,
which are also linked from front page of ase https://wiki.fysik.dtu.dk/ase/.

Best wishes!
ZhenHua

On 2011/3/31 17:18, Augustus Low wrote:
> 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 <mailto: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
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>     Email:Zhenhua.Zeng at fysik.dtu.dk  <mailto:Zhenhua.Zeng at fysik.dtu.dk>
>     ---------------------------------
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