[ase-users] Error while generating TCM in GPAW

[Zahra Hooshmand]

Dear all,


I am trying to generate TCMs in GPAW 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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