[Pw_forum] problem of intertwined bands in bandstructure

Omar BESBES omar.besbes at yahoo.co.uk
Thu Dec 21 17:11:50 CET 2017


Dear all,

I am a user  of quantum espresso version 5.1.1. 
I am studying the compound CrPS3.
I encountered a problem of intertwined bands when plotting the bandstructure of CrPS3.
This problem is very visible when I use 60 k points in the non self-consistent calculation.

This problem is partially resolved when I use a large number of k points = 240 
in the nscf calculation. But it is still visible.

Please find attached the 2 pictures of the bandstructure.

Does somebody know how to fix this problem?
Is it related to the version of quantum espresso I'm using?

I'd appreciate your help.

Best regards,

Omar Besbes
PhD student at the Faculty of Sciences of Tunis

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