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!
transition state core-level shifts
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marko
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transition state core-level shifts
Last edited by marko on Tue Jan 29, 2008 1:38 pm, edited 1 time in total.
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support_vasp
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Re: transition state core-level shifts
Hi,
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