My Community

Hi All,

I would like to ask, is it possible to calculate core-level shifts in the transition state model by VASP by transfering 0.5 electrons from the core to the valence. I have tried this by ICORELEVEL=2, but the program stops just before converging with an announcement:

'PGFIO-F-235/formatted write/unit=6/edit descriptor does not match item type.
File name = stdout formatted, sequential access record = 5
In source file cl_shift.f, at line number 757
srun: error: c185: task1: Exited with exit code 127
srun: Terminating job'

Thank you!

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP