[ase-users] Any calculator add-ons?

[Augustus Low]

Hi Zhenhua,

Meaning with whatever calculators I need, I need to install them?
Besides EMT, are there any other calculators that are included in the python
ase package?

Regards,
Augustus

On Fri, Apr 1, 2011 at 4:43 AM, ZhenHua Zeng <zhenhua.zeng at fysik.dtu.dk>wrote:

>  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>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
>>
>>
>> _______________________________________________
>> ase-users mailing listase-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>>
>>
>> --
>> 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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>>
>
>
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