During the geometry optimisation, the following WARNING appears frequently:
--- !WARNING
src_file: mkdenpos.F90
src_line: 176
message: |
Density went too small (lower than xc_denpos) at 130203 points
and was set to xc_denpos = 1.00E-14. Lowest was -0.64E-04.
Likely due to too low boxcut or too low ecut for pseudopotential core charge.
I already increased the value of pawecutdg, but without success. The warning message remained.
Is it something to be worried about and what should I do to resolve? Or can I simply ignore it?
Density went too small WARNING [SOLVED]
Moderator: bguster
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- Posts: 41
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Re: Density went too small WARNING
Hi
I can't think of a single calculation that did not display this warning. I never paid it any attention and think you should do the same!
Cheers
Boris
I can't think of a single calculation that did not display this warning. I never paid it any attention and think you should do the same!
Cheers
Boris
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Boris Dorado
Atomic Energy Commission
France
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Boris Dorado
Atomic Energy Commission
France
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- Posts: 41
- Joined: Fri Jun 01, 2018 8:22 am
- Contact:
Re: Density went too small WARNING [SOLVED]
Dear Boris,
Thank you for your feedback, I appreciate this a lot.
It is good to hear that one might ignore this warning.
However the log file is completely flooded by this warning. It is hard to detect other warnings.
It might be a solution to show only 10 warnings of this type and to summarise the following with a notice on how often this kind of warning occurred.
Thank you for your feedback, I appreciate this a lot.
It is good to hear that one might ignore this warning.
However the log file is completely flooded by this warning. It is hard to detect other warnings.
It might be a solution to show only 10 warnings of this type and to summarise the following with a notice on how often this kind of warning occurred.