JohnYan98

### Describe the bug When running examples: https://github.com/deepmodeling/deepks-kit/tree/master/examples/water_single, the program stopped abnormally with err.iter: ``` Traceback (most recent call last): File "/opt/miniconda3/lib/python3.9/runpy.py", line 197, in _run_module_as_main return _run_code(code, main_globals, None,...