WARNING and COMMENT

Total energy, geometry optimization, DFT+U, spin....

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hameed1987
Posts: 41
Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

WARNING and COMMENT

Post by hameed1987 » Tue Feb 04, 2020 9:54 pm

Dear All,

Please tell me is it problem if there is a large number of WARNING and COMMENT to log file?

Thanks and Best Regards
Dear All,


WR
Hameed

NPike
Posts: 34
Joined: Fri Mar 18, 2016 1:15 pm

Re: WARNING and COMMENT

Post by NPike » Fri Feb 07, 2020 6:38 pm

Warnings and Comments are there for you to read and determine if they matter to your calculation. It is up to the user to decide of the comment/warning is critical to the outcome of your calculation.

For example, you can get a warning when your calculation reached the nsf (during relaxation) without reaching the stopping criteria. It is up to you to decide if you want to restart the calculation or use the final set of parameters it provides.

In general, comments are less severe to the accuracy of your calculation than warnings are.

-Nick
Nicholas A. Pike
Research Scientist

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