[Wannier] problem in band structure plotting along kpoints in z direction
VineetKumar Pandey
vineetkumar.pandey at students.iiserpune.ac.in
Fri Apr 6 13:55:52 CEST 2018
Dear users
I am calculating electronic band structure of bulk PbI2 which has a
hexagonal unit cell, along with a path G-K-H-A-G-M-L-A, where H and L are
just 0.5 (crystal) unit above along z direction to K and M respectively.
While plotting the band structure, its not considering any point between
K-H and similarly in M-L. By default , it generates 100 points between two
kpoint.But in my case it's not happening, so I am getting discontinuities
in valence bands .please help me to fix it ?
I am writing my case.win input file
num_bands = 18
num_wann = 18
spinors='true'
exclude_bands = 1-15 , 34,35
dis_win_max = 8.0d0
dis_froz_max = 4.0d0
dis_win_min = 0.0d0
dis_num_iter = 100000
dis_mix_ratio = 0.5d0
guiding_centres=T
num_iter = 50000
num_print_cycles = 10000
conv_window = 3000
Begin Atoms_Frac
Pb 0.000000000 0.000000000 0.000000000
I 0.333333330 0.666666670 0.260732656
I 0.666666670 0.333333330 -0.260732656
End Atoms_Frac
Begin Projections
Pb:p
!Pb:s
!I:s
I:p
End Projections
bands_num_points = 100
begin kpoint_path
G 0.00000 0.00000 0.00000 K 0.33333 0.33333 0.00000
H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000
G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000
L 0.50000 0.00000 0.50000 A 0.00000 0.00000 0.50000
end kpoint_path
restart = plot
bands_plot = true
!bands_plot_format=xmgr
Begin Unit_Cell_Cart
bohr
8.78191197022114129 0.000000000 0.000000000
-4.39095598080199539 7.60535885550042164 0.000000000
0.000000000 0.000000000 13.42955403624217233
End Unit_Cell_Cart
mp_grid = 15 15 6
begin kpoints
0.00000000 0.00000000 0.00000000 7.407407e-04
....
....
0.93333333 0.93333333 0.83333333 7.407407e-04
end kpoints
thanking you in advance
Best Wishes
Vineet Kumar Pandey
IISER PUNE, INDIA
PINCODE-411008
Phone: +91 8853094275
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