Density went too small WARNING  [SOLVED]

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

Moderator: bguster

Locked
woffermans
Posts: 41
Joined: Fri Jun 01, 2018 8:22 am
Contact:

Density went too small WARNING

Post by woffermans » Wed Nov 07, 2018 8:28 am

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?

Boris
Posts: 128
Joined: Tue Feb 16, 2010 10:13 am
Location: France

Re: Density went too small WARNING

Post by Boris » Fri Nov 09, 2018 2:06 pm

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
----------------------------------------------------------
Boris Dorado
Atomic Energy Commission
France
----------------------------------------------------------

woffermans
Posts: 41
Joined: Fri Jun 01, 2018 8:22 am
Contact:

Re: Density went too small WARNING  [SOLVED]

Post by woffermans » Thu Nov 15, 2018 10:27 am

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.

Locked