[ase-users] Any calculator add-ons?
Jess Wellendorff Pedersen
jesswe at fysik.dtu.dk
Thu Apr 7 11:32:20 CEST 2011
slight correction: nbands of course concerns only the valence electrons,
i.e. those not included in the GPAW setups...
/Jess
Augustus Low wrote:
> 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 <mailto: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 <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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--
Jess Wellendorff Pedersen
ph.d student
Center for Atomic-scale Materials Design (CAMD)
Department of Physics
Technical University of Denmark (DTU)
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