My Community

Hello,

Is it safe to ignore the messages "num prob" and "WARNING in EDDRMM" for ALGO Fast as suggested in this forum post?

forum/viewtopic.php?f=3&t=17822

The answer in that post mentioned commenting out the WRITE statements in rmm-diis.F, but I am still getting the warning in VASP 6.3.2. I am also wondering about the "num prob" messages that are sometimes printed out many times along with the EDDRMM warning.

Thank you,
Jeremiah

Hi,

Yes, it is safe. The write statements still haven't been removed. That should be done in the future. Sorry, you invested time in searching for the meaning of this warning.

Marie-Therese

Good to know, thank you.

Can I ask why it is safe to ignore the 'WARNING in EDDRMM' and 'numprob' errors? Is there a limit at which you cannot ignore these warnings e.g. if you see more than approximately n instances in your output (.o*) file?

As explained by Jürgen Furthmüller:

It occurs if you are very close to machine
accuracy in the RMM-DIIS scheme and single band iteration only results in "random" progress
anymore (due to machine accuracy limits). It says then indirectly to you "could not optimize
this band further" -- and the internal action taken is then simply NOT to update the wave
function further and to proceed with the next band(s).

So you can always ignore that warning.