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
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
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 a
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.
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