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

[Giovanni Cantele]

If the band structure is one-dimensional, the two choices are equivalent, you can use either. Your choice corresponds
to a one-dimensional system periodic along x direction.

Giovanni

> On 17 Mar 2017, at 11:37, Mohammed Ghadiyali <m786g at live.co.uk> wrote:
> 
> 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 <https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.95.226801>
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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