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ear VASP Team,

I am performing temperature-dependent band gap calculations using VASP 6.4.2 and encountered the following error during the SCF cycle:

"Error EDDDAV: Call to ZHEGV failed. Returncode = 1 2 384"

This error occurs when going from a 1x1x1 to a 2x2x2 supercell to check the convergence of bandgap. The issue is resolved when I set ISYM=0, but disabling symmetry significantly increases the calculation time, which I would prefer to avoid.

Could you please advise on how to resolve this issue without setting ISYM=0? I have attached the input files for reference.

Thank you for your assistance.

Hi,

thank you for your concise description. Not using symmetry can indeed significantly increase the computational time.

Could you please share your output files and submission scripts of both, the run with ISYM=0 and symmetry?

Thanks,
Marie-Therese