[Pw_forum] Kpoints using tpiba_b for egde stages calculations (re-posting)

[Mohammed Ghadiyali]

Dear All,


I am trying to do recreate the one dimensional energy bands [fig 1] in the paper "Quantum Spin Hall effect in

Graphene" by C. L. Kane (Ref 1). For it I need to give kpoints path as 0 to pi/a to 2pi/a.


So is this format correct


KPOINTS {tpiba_b}

2

0.0    0.0    0.0   100

1.0    0.0    0.0   100


OR


KPOINTS {tpiba_b}

3

0.0    0.0    0.0   50

0.5    0.0    0.0   50

1.0    0.0    0.0   50

OR

I am completely wrong

as in tpiba_b the band structure is defined in units of 2pi/a, Please do help.



Regards,

Ghadiyali Mohammed Kader.


Ref1: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.95.226801

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