Dear Sayan
There is no problem. The code is doing what expected. It is the input
that is not one would expect. You have an hexagonal lattice and you
should specify in input a mesh with the same number of divisions along
the two equivalent directions.
The code checks that the set of k points you use for the BZ sum has the
same symmetry as the lattice and adds those points which are needed
make the set symmetric.
It then removes all k-points which are equivalent because of the
crystal symmetry. If the crystal symmetry group is made by less
transformations than the lattice symmetry group then not all points
added are removed and the number of k-points may be significantly larger
compared with those of a mesh with symmetric divisions in the mesh.
regards - Pietro
On 18/10/19 05:34, Sayan Banerjee wrote:
Dear users,
Currently I'm facing a strange number of k point generation problem in
QE-6.4.1. When I'm using a K-point grids of 3 x 5 x 1, it's generating
34 k points whereas other combinations work fine. Please see below:
K_POINTS automatic
5 5 1 0 0 0 number of k points: 13
4 4 1 0 0 0 number of k points: 10
3 5 1 0 0 0 number of k points: 34
My cell parameters are-
CELL_PARAMETERS angstrom
5.8236050606 0.0000000000 0.0000000000
-2.9118025303 5.0433899241 0.0000000000
0.0000000000 0.0000000000 34.8862200000
Thanks in advance. I look forward to hearing from you.
Regards,
Sayan
--
*Sayan Banerjee*
Graduate Student
Department of Chemistry *|*University of Pennsylvania,
Philadelphia, PA 19104-6323
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
