I've built up a model of TiN-Fe structure with 15A vacuum space, and I have fixed 3 layers that are close to the vacuum space (6 layers in total) by using selective dynamics. But it always has errors in calculation saying that "call to ZHEGV failed" and the slurm file is super big(over 2G) and there's nothing in the CONTCAR file. I've set the interface gap as 2.2A and tried fixing all the xyz direction and only x y direction, but they all failed.
Here are my INCAR AND POSCAR files:
That error means something went quite wrong with the electronic convergence (the SCF). I doubt it has anything to do with the fact you're fixing some atoms, although you could test this by not fixing any atoms. I don't see anything obviously wrong with your INCAR or POSCAR, but I would play with the mixing tags and maybe the ALGO tag. For troubleshooting, you could try turning off spin and see if that helps, which might give you some useful information on what's wrong, although you'll need to turn it back on eventually to get the right structure and energy.
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