[QE-users] strange K-points genration in fat bands caluctions for NiO(LDA+U)

[Poonam Kaushik]

Hello All,
I am trying to obtain a fat band structure for NiO. For the same, first I
did the normal bands calculations and the path that I am using is
G-X-U|K-G-L-W-K. I am mentioning this path in the input file (band.in) as
K_POINTS {crystal_b}
8
 0.0000000000 0.0000000000 0.0000000000   20 !G
 0.5000000000 0.0000000000 0.5000000000   20 !X
 0.6250000000 0.2500000000 0.6250000000   0  !U
 0.3750000000 0.3750000000 0.7500000000   20 !K
 0.0000000000 0.0000000000 0.0000000000   20 !G
 0.5000000000 0.5000000000 0.5000000000   20 !L
 0.5000000000 0.2500000000 0.7500000000   20 !W
 0.5000000000 0.0000000000 0.5000000000   20 !X
 Normal band calculations I did successfully but when I proceed towards fat
band calculations two things that I am not able to solve
1) K-points match up to the path G-X-U, after this in fat band calculations
K-points is not matching with the normaL band calculations, a strange
K-points I am getting.

2) In normal band calculations, I am getting 2440 K-points while in fat
bands calculations I am getting double i.e 4880 K-points.
I'd be very thankful for any help.

Thanks,
Poonam Sharma





-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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