[Pw_forum] problem of intertwined bands in the bandstructure
Omar BESBES
omar.besbes at yahoo.co.uk
Thu Jan 11 09:47:23 CET 2018
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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