aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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Bug:: PwBandsWorkChain (Restart Failure): Incomplete Band Structure #1025

Open AndresOrtegaGuerrero opened 2 months ago

AndresOrtegaGuerrero commented 2 months ago

When executing the PwBandsWorkChain, it initiated two PwCalculation processes, both labeled as 'bands'. The first calculation terminated prematurely due to a WALL_TIME limit being reached. A restart was triggered, and the second calculation successfully completed the PwBandsWorkChain. However, an issue arose: the final band structure, derived from the output, represents only the latter half of the calculations. Consequently, the results only reflect the last segment of the intended band structure analysis.

Screenshot 2024-04-28 at 19 44 27 Screenshot 2024-04-28 at 19 43 55