[ase-users] atoms object with asap calculator

[Tom Haxton]

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
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