error: sbesseliter: nicht knovergent
Posted: Mon May 18, 2026 2:00 pm
Dear All,
I am running a double decker molecule on top of 7x7 Gold (111) and I am getting an error in the subroutine sbesseliter as described in the title of this email. The molecule or the substrate alone works fine within the same supercell. I played with the mixing parameters, the plane wave cut off, etc. I even changed the POTCAR file but nothing seems to work. To avoid overlapping atoms, the molecule is about 3 ang above the substrate and is visualized by vesta. I have also read all posts related to my problem but nothing seems to work. I am attaching the poscar, incar, potcar, and outcar files as a tarball zipped file. The calculation uses the Gamma point. Any help is welcome.
Best,
Mebarek