[Wien] XMCD issue

[Gavin Abo]

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.

The update page [1] shows:

VERSION_19.1: 17.6.2019
...
x_lapw: ... optic.def (case.symma1 and symma2 files instead of symmat1/2)

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.

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:

username at computername:~/wiendata/Fe3O4$ x joint -up
8.6u 0.9s 0:09.65 99.5% 0+0k 0+1456io 0pf+0w
username at computername:~/wiendata/Fe3O4$ ls -l *xmcd
-rw-r--r-- 1 username username 0 Sep  9 22:35 Fe3O4.rawxmcd
-rw-r--r-- 1 username username 0 Sep  9 22:35 Fe3O4.xmcd
username at computername:~/wiendata/Fe3O4$ tail -n 1 *.outputjointup
  XMCD calculation requires spin-polarized AND spin-orbit setup

If I change a couple lines in joint.f from

if(fname(i-6:i).eq.'mmat1up') then
...
if(fname(i-6:i).eq.'mmat1dn') then

to

  if(fname(i-5:i).eq.'mma1up') then
..
  if(fname(i-5:i).eq.'mma1dn') then

then it seems to work as the xmcd file sizes become non-zero:

username at computername:~/wiendata/Fe3O4$ cd $WIENROOT/SRC_joint
username at computername:~/WIEN2k/SRC_joint$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.1/joint.patch
...
username at computername:~/WIEN2k/SRC_joint$ patch -b joint.f joint.patch
patching file joint.f
username at computername:~/WIEN2k/SRC_joint$ cd ..
username at computername:~/WIEN2k$ ./siteconfig
...
      Selection: R
...
      Selection: S
...
    Which program to recompile? joint
...
   Selection: Q
...
username at computername:~/WIEN2k$ cd ~/wiendata/Fe3O4/
username at computername:~/wiendata/Fe3O4$ x joint -up
STOP JOINT DOS END
23.7u 0.9s 0:24.71 99.8% 0+0k 0+6408io 0pf+0w
username at computername:~/wiendata/Fe3O4$ ls -l *xmcd
-rw-r--r-- 1 username username 421314 Sep  9 22:45 Fe3O4.rawxmcd
-rw-r--r-- 1 username username 421396 Sep  9 22:45 Fe3O4.xmcd
username at computername:~/wiendata/Fe3O4$ tail -n 1 *.outputjointup
       0.001   0.000

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17766.html
[4] https://www.youtube.com/watch?v=A8g9RmH7J7g
[5] https://www5.hp-ez.com/hp/calculations/page165
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