[ase-users] Any calculator add-ons?

[Augustus Low]

Hi Zhenhua,

Sorry to trouble you again. But I don't really understand the coding for
Dacapo calculator.
Able to explain it to me? I want to thank you in advance.

Regards,
Augustus

On Sat, Apr 2, 2011 at 10:12 AM, Augustus Low <mrspiko at gmail.com> wrote:

> 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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>>> ase-users at listserv.fysik.dtu.dk
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>>>
>>
>>
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