The k-points in case.klist and the G-vectors in, e.g., case.clmsum are
expressed the same way (cubic). I think that there is no transformation
from cubic to primitive before doing calculations in the code.
F. Tran
On Fri, 16 Aug 2013, Guo-ping Zhang wrote:
Thank you so much, Dr. Tran!
Yes, my test case is fcc. I also verified that this does not happen for
orthorhombic structures.
However, do you know whether the wien code internally uses the cubic lattice
vectors instead of primitive lattice vectors?
It worries me since the klist's division is read into the code many times.
Any comments on this?
Thanks!
Guoping
On Fri, 16 Aug 2013, [email protected] wrote:
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
_______________________________________________
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
