[ase-users] Error while generating TCM in GPAW

[Jens Jørgen Mortensen]

On 04/02/2018 07:28 PM, Zahra Hooshmand via ase-users wrote:
>
> Dear all,
>
>
> I am trying to generate TCMs in GPAW
>

Try asking on the GPAW mail list:

     https://wiki.fysik.dtu.dk/gpaw/contact.html

Jens Jørgen

> and I was able to successfully do calculations including relaxation in 
> GPAW, density matrix generation , etc.
>
> however when using the script as provided in GPAW website 
> (https://wiki.fysik.dtu.dk/gpaw/dev/documentation/tddft/lcaotddft.html) 
> to calculate TCM, I am getting the following error:
>
>
> Traceback (most recent call last):
>   File "tcm_generate.py", line 20, in <module>
>     fdm = FrequencyDensityMatrix(calc, dmat, 'fdm.ulm')
>   File 
> "/shared/apps/GPAW/20180328/lib/gpaw/lcaotddft/frequencydensitymatrix.py", 
> line 43, in __init__
>     self.read(filename)
>   File 
> "/shared/apps/GPAW/20180328/lib/gpaw/lcaotddft/frequencydensitymatrix.py", 
> line 144, in read
>     version = reader.version
>   File "/shared/ase/20180328/ase/io/ulm.py", line 434, in __getattr__
>     value = self._data[attr]
> KeyError: 'version'
>
> Any suggestions on how I can fix this?
>
>
> Thanks,
>
> Zahra
>
>
>
> Zahra Hooshmand
> PhD Candidate, Physics Department
> University of Central Florida
> Orlando, FL 32816-2385,USA
>
>
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