Solving 'Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8'

[junting_zhang]

Hi,

I am getting this error in my OUTCAR. I have tried to change the parallelisation and mixing parameters but still cannot eliminate the error. I have attached my input files and an OUTCAR.

Best

[henrique_miranda]

I would advise against changing the mixing parameters unless you know very well what you are doing.
Try having a look at this page and the recommendations therein:
https://www.vasp.at/wiki/index.php/Diff ... ge_systems

in particular

Try to create a minimal INCAR file with as few tags as possible. If the calculation converges then gradually add them back until you find which one was causing the problem. Try to reduce the time-to-solution as much as possible by lowering the k point sampling (or using gamma-only calculations is that is sensible), lower ENCUT, use PREC=Normal.

Once you have such a `fast` calculation with minimal settings then you can try using ALGO=All and TIME=0.05 for example and see if the problem persists.
Only once you have a successful `fast` then you should try to increase ENCUT and KPOINTS until convergence.

[junting_zhang]

Hi

Thank you for the advice. I took a couple of days to proceed with what you suggested and I found that simply setting the parallelisation parameters to default would help convergence in my case.

Best