Excited state relaxation using ISMEAR=-2
Posted: Thu Jun 25, 2026 7:50 am
Hi,
I am trying to excited state relaxation for my hexagonal boron nitride nanoribbons (armchair nanoribbons) using VASP 6.2.0 in GPUs. I am getting the following error after 2 ionic relaxations: | LAPACK: Routine ZPOTRF failed! INFO:39900 KPOINT:1 SPIN:1 .
I am attaching my input files and output files for your reference. Any inputs on how to get convergence would be helpful.
Thanks
Kousika