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<p><font color="#000099">If someone else is doing an XMCD
calculation, it would help if they can confirm the issue and
verify the following solution with WIEN2k 19.1.</font></p>
<p><font color="#000099">The update page [1] shows:</font></p>
VERSION_19.1: 17.6.2019<br>
...<br>
x_lapw: ... optic.def (case.symma1 and symma2 files instead of
symmat1/2) <br>
<p><font color="#000099">I did a keyword search for "symma1" and
"symma2" in the WIEN12k 19.1 usersguide [2], but I'm not seeing
this change reflected there yet.</font></p>
<p><font color="#000099">I performed an XMCD calculation based on
[2-5]. When the joint calculation ended, the xmcd files were
empty (having 0 file sizes) and even though my calculation was
done with both spin-polarization and spin orbit (e.g., "runsp
-so ...") it gave me a message that the calculation failed
because of it:</font><br>
</p>
<p>username@computername:~/wiendata/Fe3O4$ x joint -up<br>
8.6u 0.9s 0:09.65 99.5% 0+0k 0+1456io 0pf+0w<br>
username@computername:~/wiendata/Fe3O4$ ls -l *xmcd<br>
-rw-r--r-- 1 username username 0 Sep 9 22:35 Fe3O4.rawxmcd<br>
-rw-r--r-- 1 username username 0 Sep 9 22:35 Fe3O4.xmcd<br>
username@computername:~/wiendata/Fe3O4$ tail -n 1 *.outputjointup<br>
XMCD calculation requires spin-polarized AND spin-orbit setup<br>
</p>
<p><font color="#000099">If I change a couple lines in joint.f from</font><br>
</p>
if(fname(i-6:i).eq.'mmat1up') then <br>
...<br>
if(fname(i-6:i).eq.'mmat1dn') then<br>
<p><font color="#000099">to</font><br>
</p>
if(fname(i-5:i).eq.'mma1up') then <br>
..<br>
if(fname(i-5:i).eq.'mma1dn') then<br>
<p><font color="#000099">then it seems to work as the xmcd file
sizes become non-zero:</font></p>
username@computername:~/wiendata/Fe3O4$ cd $WIENROOT/SRC_joint<br>
username@computername:~/WIEN2k/SRC_joint$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/joint.patch">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/joint.patch</a><br>
...<br>
username@computername:~/WIEN2k/SRC_joint$ patch -b joint.f
joint.patch <br>
patching file joint.f<br>
username@computername:~/WIEN2k/SRC_joint$ cd ..<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
Selection: R<br>
...<br>
Selection: S<br>
...<br>
Which program to recompile? joint<br>
...<br>
Selection: Q<br>
...<br>
username@computername:~/WIEN2k$ cd ~/wiendata/Fe3O4/<br>
username@computername:~/wiendata/Fe3O4$ x joint -up<br>
STOP JOINT DOS END<br>
23.7u 0.9s 0:24.71 99.8% 0+0k 0+6408io 0pf+0w<br>
username@computername:~/wiendata/Fe3O4$ ls -l *xmcd<br>
-rw-r--r-- 1 username username 421314 Sep 9 22:45 Fe3O4.rawxmcd<br>
-rw-r--r-- 1 username username 421396 Sep 9 22:45 Fe3O4.xmcd<br>
username@computername:~/wiendata/Fe3O4$ tail -n 1 *.outputjointup<br>
0.001 0.000<br>
<br>
[1] <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>
[2]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17766.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17766.html</a><br>
[4] <a class="moz-txt-link-freetext" href="https://www.youtube.com/watch?v=A8g9RmH7J7g">https://www.youtube.com/watch?v=A8g9RmH7J7g</a><br>
[5] <a class="moz-txt-link-freetext" href="https://www5.hp-ez.com/hp/calculations/page165">https://www5.hp-ez.com/hp/calculations/page165</a><br>
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