[ase-users] Any calculator add-ons?

[ZhenHua Zeng]

Hi Augustus,

Yes. You need to install the calculators in ASE before using except EMT, 
which is like a toy included in the ASE package.

Dacapo  (Jacapo in ase3) is a total energy program based on density 
functional theory.
It uses a plane wave basis for the valence electronic states and 
describes the core-electron interactions with
Vanderbilt ultrasoft pseudo-potentials (USPP). Dacapo has been 
implemented widely in the studies of surface
physics/chemistry, condensed physics, catalysis etc. It have been proved 
to be a reliable code to describe
the properties in these relevant field.

Besides,  GPAW, another DFT code, is a more promising code In ASE 
interface.
It is based on the projector-augmented wave (PAW), which is more 
sophisticated than USPP method used in Dacapo.

So for Dacapo and GPAW, we would like to  recommend  the latter for your 
study.
For more detail, please refer the link below.
https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html#module-calculators

Best wishes!
ZhenHua

On 2011/4/2 4:12, Augustus Low 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 <mailto: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 <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
>>         Mob.:(+45) 5278 0888  <tel:%28%2B45%29%205278%200888>
>>         Tel.:(+45) 4525 3234  <tel:%28%2B45%29%204525%203234>
>>         Fax.:(+45) 4593 2399  <tel:%28%2B45%29%204593%202399>
>>         Email:Zhenhua.Zeng at fysik.dtu.dk  <mailto:Zhenhua.Zeng at fysik.dtu.dk>
>>         ---------------------------------
>>
>>
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