<div dir="auto"><div>We might be confusing this.<div dir="auto"><br></div><div dir="auto">My suggestion: do a standard ferromagnetic calculation of the conventional cell. Straight PBE for this and AFM will be horribly wrong for the 4f (metallic), but will give you a starting point. You will have to learn how to use -eece or +U<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 16, 2021, 07:29 Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p><font color="#ff0000">Correction below as some text was missing.</font><br>
</p>
<blockquote type="cite">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 href="https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dYrOSnhJw$" target="_blank" rel="noreferrer">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a>
<br>
<br>
If you are using gfortran to compile WIEN2k, I also have the nn
patch for WIEN2k 21.1 at:
<br>
<br>
<a href="https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZzk9K64A$" target="_blank" rel="noreferrer">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 href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZxBCLGkQ$" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html</a>
<br>
<br>
So you will probably want to try the newer 21.1 version. If the
error still happens in 21.1 and it <font color="#ff0000">is not </font>from
a setup issue (case.struct or init_lapw) then perhaps it could be
caused by computer hardware differences (e.g., RAM, storage space,
etc.) or a compiler difference. Some of the older ifort versions
of Parallel Studio compilers caused data issues because of a
memory leak [1] or I/O problems [2].
<br>
<br>
I haven't heard any issues from WIEN2k compiled with ifort
versions of oneAPI but have not used it myself as I have been
using gfortran.
<br>
<br>
[1]
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dbowohj1g$" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html</a><br>
[2]
<a href="https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dYj-2S8qg$" target="_blank" rel="noreferrer">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html</a><br>
</blockquote>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$</a> <br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$" rel="noreferrer noreferrer" target="_blank">https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$</a> <br>
</blockquote></div></div></div>