Correction below as some text was missing.
If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).
The fix might have been the
SRC_lapw1: coors.f
seen under VERSION_21: 10.4.2021 on the updates page:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
If you are using gfortran to compile WIEN2k, I also have the nn patch
for WIEN2k 21.1 at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
A read your P1 struct file ran fine with WIEN2k 21.1:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html
So you will probably want to try the newer 21.1 version. If the error
still happens in 21.1 and it is not from a setup issue (case.struct or
init_lapw) then perhaps it could be caused by computer hardware
differences (e.g., RAM, storage space, etc.) or a compiler
difference. Some of the older ifort versions of Parallel Studio
compilers caused data issues because of a memory leak [1] or I/O
problems [2].
I haven't heard any issues from WIEN2k compiled with ifort versions of
oneAPI but have not used it myself as I have been using gfortran.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html
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