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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.
The text was updated successfully, but these errors were encountered:
AndresOrtegaGuerrero
changed the title
PwBandsWorkChain Issue: Incomplete Band Structure from Non-Concatenated Partial Calculations
Bug:: PwBandsWorkChain (Restart Failure): Incomplete Band Structure
May 25, 2024
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.
The text was updated successfully, but these errors were encountered: