Good morning
I'm running calculations on a superlattice with 110 atoms and a U correction on the Ni atoms. For my current calculations, VASP silently fails when it calculates the occupancies and eigenvectors after some ionic relaxation steps, usually it always fails on the atoms close to the interface of the cell. I run the GPU version of VASP 6.6.1 and for the attached example, the calculation silently failed after 12 ionic relaxation steps. I have tried:
How long it takes before it fails depends on the interface distance. But no matter what I choose, it eventually fails.
With Vasp 6.6.1 and ISEARCH = 1 it runs longer before it fails compared to 6.5.1.
Choosing more / less nodes or a different KPAR didn't help.
Do you know what this problem could be related to? I haven't figured out if it's related to a problem with VASP/the chosen calculation parameters or if the structure is just not feasible (I'm trying to include a supertetragonal BaTiO3 phase by constraining these atoms).
Thank you already in advance for your help!
Best,
Edith