2D plot of hexagonal surface Brillouin zone

[Dipankar Saha]

How can I get .... a 2D plot of  hexagonal surface Brillouin zone  (projection along, kx-ky)....such that the equivalent Fermi surface pockets ( say, at K-K' ) can be determined ??   

Regards__
Dipankar

[Anders Blom]

Try these

[Dipankar Saha]

Thank u.....    / But the 'graphene.py' does not have any band struct. analysis..... So, I was getting an error.....

Traceback (most recent call last):
  File "/home/dipankar/Desktop/cb_plot.py", line 7, in <module>
    bs = nlread('graphene.nc', Bandstructure)[-1]
IndexError: list index out of range
Traceback (most recent call last):
  File "/home/dipankar/Desktop/cb_plot.py", line 7, in <module>
    bs = nlread('graphene.nc', Bandstructure)[-1]
_____________________



Next, I include the following lines in 'graphene.py' .....

bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['G', 'M', 'K', 'G'],
    points_per_segment=201,
    bands_above_fermi_level=All
    )
nlsave('graphene.nc', bandstructure)



Then the warning message,  while running  'cb_plot.py',  shows____

/usr/local/QuantumWise_14_2/VNL-ATK-2014.2/lib/python2.7/site-packages/matplotlib/delaunay/triangulate.py:103: DuplicatePointWarning: Input data contains duplicate x,y points; some values are ignored.
/usr/local/QuantumWise_14_2/VNL-ATK-2014.2/lib/python2.7/site-packages/matplotlib/delaunay/triangulate.py:103: DuplicatePointWarning: Input data contains duplicate x,y points; some values are ignored.
/usr/local/QuantumWise_14_2/VNL-ATK-2014.2/lib/python2.7/site-packages/matplotlib/delaunay/triangulate.py:103: DuplicatePointWarning: Input data contains duplicate x,y points; some values are ignored.
__________

Hence___ 
the file 'cb_plot.py' is not generating the 2D hex. surface BZ  !!! 

[Anders Blom]

Sorry, was missing one file.
Run this after the main calculation, before the plot script.

[Dipankar Saha]

Thank you  very much Anders....  ....Now, it's fine !!!

Can we impose the 2D BZ lines on this contour plots? 
 Besides, for this specific case ...... the color bar is showing a range  about  -0.3 to -6.5 , for both the cb_plot and vb_plots.
 -0.3 relates to high?? For both vb_max, cb_min .... will the sign be negative??

[Anders Blom]

No, the output shows +0.3 to +6.5 for CB, unless you modified something the wrong way

BZ added - see new script (renamed). Plot style is controlled on 52, you can change color and width of the BZ line (blue and width 2 now).

[Anders Blom]

And valence band

[Dipankar Saha]

Awesome...!!!!  / This is something... that I was looking for......

Yes, It was my fault.... Actually  the 'zi'  variable was getting overwritten..../

Thanks again...!!! 

Regards__
Dipankar