[Wien] Error while doing AFM calculation

[Gavin Abo]

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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