[Wien] possible bugs in kgen after SOC

Guo-ping Zhang gpzhang at femto.indstate.edu
Fri Aug 16 04:17:23 CEST 2013


Dear Peter and wien users,

I got a very strange list of k point with kgen after initso (with noaxial 
magnetization say, along (1,1,1) direction.

Here is an example. My initization was done as usual (without using 0 
division) and I also made true three divs are exactly same.

              | is larger than the div
              |
              v
       1757   65    5   -3   36  4.0
       1790   65    3   -1   36  4.0
       1858   65   -1    3   36  4.0
       1891   65   -3    5   36  4.0
       2968   65    5   -1   36  4.0
       3064   65   -1    5   36  4.0
       1791   66    4   -2   36  4.0
       1824   66    2    0   36  2.0
       1892   66   -2    4   36  4.0
       3000   66    4    0   36  2.0
       1825   67    3   -1   36  4.0
       1893   67   -1    3   36  4.0
       1859   68    2    0   36  2.0

This can not be right. When I checked the new structure file, I found 
symmetso  did not produce a correct structure file. Instead, it reduces 
the number of  symmetry operations.


I would appreciare it if you could give me some hints how to resolve this 
issue.


Thanks a lot!

Best regards,

Guoping


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