add NSW check for AIMD simulations

[zhyan0603]

Hi Dr.Yanzhou,

I've received a feedback regarding a minor bug in the previous script, which arose after I added the NELM check. As a result, the OUTCARs from AIMD simulations were incorrectly flagged as non-convergent.

To address this issue, I have now included an NSW check:

• If NSW is 0, it indicates a self-consistent field (SCF) calculation, following the original logic.
• If NSW is not 0, the script will directly judge the file as being from an AIMD calculation, assuming convergence.

Best, Zihan

[Yanzhou-Wang]

Hi Zihan,

Thanks for your nice explanation and debugging effort for this little bug.

Yanzhou