[ase-users] Any calculator add-ons?
Jess Wellendorff Pedersen
jesswe at fysik.dtu.dk
Thu Apr 7 11:30:34 CEST 2011
Hi Augustus,
a quick answer: nbands controls the number of electronic orbitals
included in your calculation. As a single band can accomodate no more
than two electrons, your 10 bands are not enough for 99 electrons.
A nice trick: If you do "nbands = -10", you specify GPAW to include 10
bands more than the minimum requirement for the actual number of
electrons in the system to which you attach the GPAW calculator.
cheers,
Jess W.
CAMD, DTU, DK
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
>>>>
>>>>
>>>> _______________________________________________
>>>> ase-users mailing list
>>>> ase-users at listserv.fysik.dtu.dk <mailto:ase-users at listserv.fysik.dtu.dk>
>>>> https://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:%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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