Abort run by default on SCF convergence failure #3148
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Oh wow, how did you format all our test input files? Should we maybe make that a separate commit so we can later add it to .git-blame-ignore-revs? |
No objections. |
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To separate out the actual changes you could try |
Got two patch files ... ? |
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I was thinking you could do something like this:
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Step 3 was not an automated process, because I still edited all files by hand. |
Ok, I think I found a way. Please do not merge. |
The new keyword IGNORE_CONVERGENCE_FAILURE can be set to obtain the old permissive behaviour. It replaces the keyword NOTCONV_STOPALL which enforced until now the strict behaviour which is now the default.
@oschuett Thanks for the patch file. The test is clean now after some minor fixes. OK to merge? |
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Yes, all good. This nicely solves a long standing usage pitfall. |
| dft_control%qs_control%cdft_control%total_steps = & | ||
| dft_control%qs_control%cdft_control%total_steps + total_steps | ||
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| IF (.NOT. converged) CPWARN("SCF run NOT converged") |
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Maybe we should keep the old warning message? I'd expect it's hard coded in many places.
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The new keyword IGNORE_CONVERGENCE_FAILURE can be set to obtain the old permissive behaviour. It replaces the keyword NOTCONV_STOPALL which enforced until now the strict behaviour which is now the default.