[Wannier] problem in band structure plotting along kpoints in z direction

[Giovanni Pizzi]

Hi,

Your block
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

Means: do the segment G-K, then H-A, then G-M, then L-A.
If you want all segments, you have to add more lines for the missing path segments, e.g.

G 0.00000 0.00000 0.00000 K 0.33333 0.33333 0.00000
K 0.33333 0.33333 0.00000 H 0.33333 0.33333 0.50000
H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000
[…]

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 6 Apr 2018, at 13:55, VineetKumar Pandey <vineetkumar.pandey at students.iiserpune.ac.in<mailto:vineetkumar.pandey at students.iiserpune.ac.in>> wrote:

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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