[gpaw-users] Infrared intensities

[Chithra Asokan]

With versions gpaw-1.2.0 and ase-3.13.0 and the following test code:

from ase.io import read
from ase import Atoms
from ase.constraints import FixAtoms
from ase.vibrations import Infrared
from gpaw import GPAW
from gpaw import *

water=Atoms('H2O',positions=[(0.5865,0,0.7572),(0.5865,0,-0.7572),(0,0,0)],
pbc=[1,1,1], cell=(4,5,6))

calc = GPAW(mode = 'fd',
            basis = 'dzp',
            nbands = -2,
            xc = 'RPBE',
            kpts = (2,2,2),
            occupations=FermiDirac(0.1),
            eigensolver='rmm-diis',
            convergence={'energy': 1.0e-3,
                         'density': 1.0e-4,
                         'eigenstates': 1.0e-8,
                         'bands': 'occupied'},
            mixer=Mixer(beta=0.1,nmaxold=5,weight=100.0),
            spinpol = False,
            symmetry = {'point_group': False},
            maxiter = 1000,
            h = 0.18,
            txt='out.txt',
            verbose=False)

water.set_calculator(calc)
ir = Infrared(water)
ir.run()
ir.summary


I receive the following error:

Traceback (most recent call last):
 File "./Script.py", line 11, in <module>
    ir.run()
  File "/opt/packages/ase/ase-3.13.0/ase/vibrations/vibrations.py", line
123, in run
    self.calculate(filename, fd)
  File "/opt/packages/ase/ase-3.13.0/ase/vibrations/vibrations.py", line
147, in calculate
    dipole = self.calc.get_dipole_moment(self.atoms)
  File "/opt/packages/ase/ase-3.13.0/ase/calculators/calculator.py", line
435, in get_dipole_moment
    return self.get_property('dipole', atoms)
  File "/opt/packages/ase/ase-3.13.0/ase/calculators/calculator.py", line
472, in get_property
    raise PropertyNotImplementedError
ase.calculators.calculator.PropertyNotImplementedError

 Thank you
Chithra Asokan

On Wed, Sep 27, 2017 at 1:05 AM, Michael Walter <
Michael.Walter at fmf.uni-freiburg.de> wrote:

> Yes, of course. We use IR with GPAW all the time. It would be good to see
> an example what does not work.
>
> Michael
>
> On Sep 27, 2017 8:51 AM, "Jens Jørgen Mortensen" <jjmo at dtu.dk> wrote:
>
>> On 09/13/2017 11:53 PM, Chithra Asokan via gpaw-users wrote:
>>
>>> Hi everyone,
>>>
>>> I have been using GPAW to calculate vibrational frequencies of molecules
>>> on surfaces.
>>> I am also interested in calculating the infrared intensities.
>>> I came across the ase Infrared extension for vibrations module using
>>> vasp as the calculator to also calculate intensities here:
>>> https://wiki.fysik.dtu.dk/ase/ase/vibrations/vibrations.html
>>>
>>>  However, it looks like the extension only works for calculators that
>>> have the attribute calc.get.dipole_moment, and to the best of my
>>> understanding GPAW does not have the attribute. I was wondering if there is
>>> an extension with similar function in GPAW that I can use to generate IR
>>> spectra?
>>>
>>
>> Michael:  Should this not work with GPAW?
>>
>> Jens Jørgen
>>
>>
>>> I would greatly appreciate comments/suggestions on this issue.
>>> Thank you,
>>> Chithra
>>>
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>
>>
>>
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