[ase-users] atoms object with asap calculator

[Ask Hjorth Larsen]

Hi

On Thu, 22 Sep 2011, Tom Haxton wrote:

> Hi,
> I would like to define a molecule with the atoms object and calculate
> energies using asap.  I haven't found any examples on how to do that.  I
> try:
> 
> #/usr/bin/python
> from asap3 import Atoms, EMT
> d = 1.1
> co = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)])
> co.set_calculator(EMT())
> 
> but I get the error
> 
> Traceback (most recent call last):
>   File "co.py", line 9, in <module>
>     co.set_calculator(EMT())
>   File "/opt/ase/3.5.1/lib/python2.6/site-packages/ase/atoms.py", line 206,
> in set_calculator
>     calc.set_atoms(self)
> asapserial3.AsapError: This element isn't defined in EMT.
> 
> Note that the analogous code in ase works fine:
> 
> #/usr/bin/python
> from ase import Atoms
> from ase.calculators.emt import EMT
> d = 1.1
> co = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)])
> co.set_calculator(EMT())
> 
> Can anyone suggest what I should do?  Thank you very much!
> 
> Best,
> Tom

These potentials are not meant for molecules.  Potentials for C and O have 
are defined in the ASE EMT calculator, but only because they are handy for 
running tests.  See the ASAP documentation for a list of supported 
elements and potentials.

Regards
Ask