[Pw_forum] The bands cross problem

evan ewan26 at 126.com
Mon May 2 03:25:31 CEST 2016

Hi, Manu

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.


USC, China

At 2016-05-01 23:08:07, "Manu Hegde" <mhegde at uwaterloo.ca> wrote:

HI Evan,

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:

Hi, All

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.



USC, China


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