[gpaw-users] Infrared intensities

[Michael Walter]

Dear Chithra Asokan,

the script works without problems with the current trunk versions of ASE
and GPAW. You might want to use these.
(https://wiki.fysik.dtu.dk/gpaw/install.html might help)

Best,
Michael

2017-09-28 21:44 GMT+02:00 Chithra Asokan <casoka2 at gmail.com>:

> 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
>>>>
>>>
>>>
>


-- 
------------------------------------------
PD Dr Michael Walter
Addresses:
- Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
  Tel.: +49 761 5142 296
- FIT Freiburg Centre for Interactive Materials and Bioinspired
Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
  Tel: +49 761 203 95072
email: Michael.Walter at fmf.uni-freiburg.de
www: http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
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