Train：ham_to_feature.py", line 95, in block_to_feature

### Describe the bug

Hi developers,
I try to use E3TB to train on my dataset. I meet the follow error
```
DEEPTB INFO ------------------------------------------------------------------
DEEPTB INFO Cutoff options:
DEEPTB INFO
DEEPTB INFO r_max : {'Nb': 8.0, 'O': 7.0, 'Cl': 7.0}
DEEPTB INFO er_max : None
DEEPTB INFO oer_max : None
DEEPTB INFO ------------------------------------------------------------------
DEEPTB INFO A public `info.json` file is provided, and will be used by the subfolders who do not have their own `info.json` file.
Processing dataset...
^MLoading data: 0%| | 0/1 [00:00
sys.exit(main())
............................(There are still a few lines that have not been copied)................................
File "/miniconda3/envs/dptb/lib/python3.10/site-packages/dptb/utils/torch_geometric/dataset.py", line 175, in _process
self.process()
File "/miniconda3/envs/dptb/lib/python3.10/site-packages/dptb/data/dataset/_base_datasets.py", line 209, in process
data = self.get_data() ## get data returns either a list of AtomicData class or a data dict
File "/miniconda3/envs/dptb/lib/python3.10/site-packages/dptb/data/dataset/_default_dataset.py", line 384, in get_data
subdata_list = subdata.toAtomicDataList(self.transform)
File "/miniconda3/envs/dptb/lib/python3.10/site-packages/dptb/data/dataset/_default_dataset.py", line 294, in toAtomicDataList
block_to_feature(atomic_data, idp, features, overlaps)
File "/miniconda3/envs/dptb/lib/python3.10/site-packages/dptb/data/interfaces/ham_to_feature.py", line 95, in block_to_feature
onsite_out[feature_slice] = block_ij.flatten()
ValueError: could not broadcast input array from shape (4,) into shape (5,)
```

### Expected behavior

Can you help me with this? I don't know where to start.
Looking forward to your reply.

### To Reproduce

[parse.zip](https://github.com/user-attachments/files/18935656/parse.zip)

I used ```dftio``` to parse the dataset. Whether there is a problem in this step.

### Environment

_No response_

### Additional Context

_No response_