[ase-users] Any calculator add-ons?

[Augustus Low]

Hi ZhenHua,

When I ran GPAW and tried to calculate the potential energy, giving it
nbands = 10, the computer returned this.

  File "<stdin>", line 1, in <module>
  File "/home/lowt0008/ase/ase/atoms.py", line 494, in get_potential_energy
    return self.calc.get_potential_energy(self)
  File
"/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/aseinterface.py",
line 32, in get_potential_energy
    self.calculate(atoms, converge=True)
  File "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py",
line 225, in calculate
    self.initialize(atoms)
  File "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py",
line 441, in initialize
    % (nvalence, nbands))
ValueError: Too few bands!  Electrons: 99, bands: 10

Any idea what this means? Also, what does the nbands in the GPAW mean?
I just want to thank you in advance.

Regards,
Augustus


Sorry to trouble you again.

On Mon, Apr 4, 2011 at 12:23 AM, ZhenHua Zeng <zhenhua.zeng at fysik.dtu.dk>wrote:

>  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>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
>>> ---------------------------------
>>>
>>>
>>> _______________________________________________
>>> ase-users mailing list
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>>>
>>
>>
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