Structure relaxation issue with "Returncode = 7 1 8"
Posted: Mon May 25, 2026 12:41 pm
All,
I am trying to relax a radical (HO2) on top of a 111 metal surface (Ni). I have tried using smaller charge density mixing and smaller steps for relaxation. I have also tried ALGO with "fast" and "normal". But I keep getting error: "EDDAV: Call to ZHEGV failed. Returncode = 7 1 8". I noticed from the OUTCAR that the energy fluctuated a lot during the SCF. I am wondering if this error is related to a convergence issue with my system. If so, how can I tune parameters to make it easier to converge. I am using 6.6.0 version.
I attached my input here.
Thanks!