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kavanase / vaspup2.0

VASP Convergence Testing (for Energy & Dielectric Constants)
MIT License
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Add checks for NELM break #1

Closed zhubonan closed 3 years ago

zhubonan commented 3 years ago

When NELM is breached the resulting energies cannot be used for convergence testing. Checks should be added to warn the user if that is the case.

kavanase commented 3 years ago

Resolved and tested in commits 863146b1ad927ca2b3b176ab6875dbc66439fc07, b7adb2acd9a49e9b25e76c96483d339ffc0018f5 and f64c9d63adc730b7662bf1e8ea35900287817995. Thanks for contributing!!

zhubonan commented 3 years ago

@kavanase Is the line electronic self-consistency was not achieved new for VASP6`?

For VASP5 it does not have this warning and VASP always says aborting loop because EDIFF is reached even it is not, but just because NELM is reached. I think the only way is to check for NELM breach is to compare the last Iteration number and the NELM stated in OUTCAR at the beginning.

kavanase commented 3 years ago

You're right! Fixed now (by comparing last iteration number with NELM)