Hello,
I hope this message finds you well. I have encountered an error while running the amset script using the provided example for Si. I have a folder containing the following files: wavefunction.h5, deformation.h5, and vasprun.xml. When I execute the script in Python, it gives me the following error message in the amset.log file
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ERROR: amset exiting on 19 May 2023 at 09:48
Traceback (most recent call last):
File “/public/home/sjli/MoS2_y/amset/Na/1.py”, line 34, in
amset_data = runner.run()
…
…
RuntimeError: Overlap calculator does not have the correct number of bands
If using wavefunction coefficients, ensure they were generated using the same energy_cutoff (not encut)
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Upon investigating the log file, it seems that there might be an issue with the wavefunction file. However, I’m unsure of the exact cause. I used the example script provided for Si and haven’t made any specific modifications to the parameters.
Would it be possible that the error is due to incorrect parameter settings in the script? I’m wondering if there’s something I need to adjust or if there are specific values I should be using for my system.
I would greatly appreciate any assistance or insights you can provide to help me resolve this issue.
Thank you very much for your attention and support