'WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 and 6 3' errors

[junting_zhang]

Hello,

I have recently started working on supercell calculations with point defects. I have the 'WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4' and 'WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3' errors in my OUTCARs. I have attached a sample of my input files.

Best

[jonathan_lahnsteiner2]

Dear junting_zhang,

I was looking at your input files and able to reproduce the warning
that you are getting. It is actually not an error but only a warning. This
warning should tell you that there is some issue with updating one of your
bands during the electronic minimization. You can find related information
in this thread
https://www.vasp.at/forum/viewtopic.php ... RMM#p19253
I was able to get rid of your issue by changing the INCAR tag
ALGO from VeryFast to Normal.
So your INCAR line should look like:

Code: Select all

ALGO = Normal

I hope this helps.

All the best Jonathan

[junting_zhang]

Dear Jonathan,

Thanks a lot for the advice, will try to update my input file.

Best