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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