[Pw_forum] The bands cross problem
ewan26 at 126.com
Mon May 2 03:25:31 CEST 2016
It works well.
Do you mean increase the number of the intermediate points between the high symmetry points (like G、X) in Brillouin zone.
Thank you very much.
At 2016-05-01 23:08:07, "Manu Hegde" <mhegde at uwaterloo.ca> wrote:
I had the similar problem (overlapping of bands), just put no_overlap = .true. , in bands.in file, it should work. Also you may have to increase the k-points.
Hope it helps.
University of Waterloo
On Sun, May 1, 2016 at 9:46 AM, evan <ewan26 at 126.com> wrote:
I calculate the band structure of LiF crystal, but the results show that the band lines cross, that is very strange. The input files and results are attached, the version of the QE codes employed is v5.2.0.
I do not know to fix the problem. Your suggestions or comments are highly appreciated.
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