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