KeyError: 'Mon' on mobility calculation of GaAs

[Vahid999]

Thank you for sharing the HamEPC environment. I installed HamEPC and ran the mobility of GaAs. I changed read_momentum form False to True because it says so in the utility.py:

'read_momentum': False, # When calculating the carrier mobility, read_momentum should be true.

I get the following error:

################################################## Mobility Calculation ################################################## Sampling with Cauchy distribution. Using ERTA method to calculate mobility. Traceback (most recent call last): File "/home/vaskarpo/bin/NN/new_EPC/lib/python3.9/site-packages/torch_geometric/data/storage.py", line 78, in __getattr__ return self[key] File "/home/vaskarpo/bin/NN/new_EPC/lib/python3.9/site-packages/torch_geometric/data/storage.py", line 103, in __getitem__ return self._mapping[key] KeyError: 'Mon'

If I set read_momentum to False, nothing is put out even after 10 hours.

Am I doing something wrong here? Maybe the neural network file for GaAs I downloaded from the link in your paper does not contain momentum data.

Thanks,
Vahid

[QuantumLab-ZY]

Dear @Vahid999,

The comment you mentioned is outdated and was left over from a previous version. Currently, read_momentum does not need to be enabled for calculating carrier mobility in HamEPC.

Best wishes,
Yang Zhong