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<p><font color="#ff0000">Correction below as some text was missing.</font><br>
</p>
<blockquote type="cite"
cite="mid:e7cedc24-bc23-6b5d-322f-033b000189cb@gmail.com">If I
recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).
<br>
<br>
The fix might have been the
<br>
<br>
SRC_lapw1: coors.f
<br>
<br>
seen under VERSION_21: 10.4.2021 on the updates page:
<br>
<br>
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a>
<br>
<br>
If you are using gfortran to compile WIEN2k, I also have the nn
patch for WIEN2k 21.1 at:
<br>
<br>
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1</a>
<br>
<br>
A read your P1 struct file ran fine with WIEN2k 21.1:
<br>
<br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html</a>
<br>
<br>
So you will probably want to try the newer 21.1 version. If the
error still happens in 21.1 and it <font color="#ff0000">is not </font>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].
<br>
<br>
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.
<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html</a><br>
</blockquote>
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