[Wien] XCPOT3 - Error

[Che Seabourne]

Dear Wien2k users,

A problem I am hoping you might be able to help with me, which is a new
issue, or certainly one I have not observed in 3 or 4 years of using the
code.

I am trying to carry out calculations of a benzoic acid derived crystal,
and the SCF cycle is successfully completing without issue with the
calculations in the ground state.

However, upon attempting to include a core-hole, by editing the case.inm
file and case.inc, after one 'loop' of the SCF cycle, I am getting the
error 'XCPOT3 - error'. Can someone please advise?

Best wishes,

Che
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Dr. Che R. Seabourne
Post-doctoral research fellow
Institute for Materials Research, SPEME
*Ab-initio* Modelling Group, Room B20c
Engineering Building (formerly Houldsworth Building)
University of Leeds
Woodhouse Lane
LS2 9JT
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0113 343 2385
cheseabourne at gmail.com
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