[Wien] initso_lapw preparation for spin-polarization plus SOC systems

[Zhu, Jianxin]

Hello All, 

In wien2k version 18.2, for magentism plus SOC simulations, when I run symmetso spinpolarized cases in the initso_lapw step,  an error occurs after entering "y" –
0: Event not found.

This error occurs when the number of atomic types is changed  due to  the symmetry reduction.
Thanks to Dr. Gavin Abo, it was found that the problem lies with line 306 in initso_lapw –
                     echo "The number of non-equivalent atoms has changed !!!"

It should be changed to 
                     echo "The number of non-equivalent atoms has changed \!\!\!"
 
Once change is made, the relevant information is displayed as expected. 

Gavin has also made a patch available on the Github. 

One can try applying his patch at https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2
using:

username at computername:~$ cd $WIENROOT
username at computername:~/WIEN2k$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/18.2/initso_lapw.patch
username at computername:~/WIEN2k$ patch -b initso_lapw initso_lapw.patch

The issue has actually occurred in the earlier version like 16.1 too. One can fix this manually in line 308 of the initso_lapw file. 

Thanks, 

Jianxin

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Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email: jxzhu.at.lanl.gov
URL: http://cint.lanl.gov
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