[Wien] possible bugs in kgen after SOC

[tran at theochem.tuwien.ac.at]

If your solid has a bcc or fcc unit cell, then it is normal,
since the k points are expressed in terms of the cubic lattice
vectors which are not the primitive ones.

F. Tran

On Thu, 15 Aug 2013, Guo-ping Zhang wrote:

>
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>