[DFTB-Plus-User] Absolute k-points for KLines

Anshu Gaur agaur at iitk.ac.in
Mon May 20 04:26:36 CEST 2019

My mistake.

I get as absolute k-points is (1/2a 0 0) in bohr-1 for X. So, 
multiplying with 2pi should give the actual absolute value in bohr-1. Is 
this correct?



On 5/20/2019 7:06 AM, Anshu Gaur wrote:
> Dear All,
> While calculating band structure for a periodic unit cell, I specify 
> relative k-points in high symmetry directions such as X-G-X etc with X 
> as (0.5 0 0) and G as (0 0 0). However, when these values are 
> converted to absolute values in the output file I expect these to be 
> (pi/a 0 0) in bohr-1 for X (a is lattice constant in x-direction). 
> However, what I get is (1/4a 0 0) in bohr-1 for X. Can someone help 
> with clarifying how this conversion from relative (fraction) 
> coordinates to absolute coordinates is done in dftb+? I need this so 
> that using absolute k-point values, I can calculate effective mass by 
> calculating curvature of the conduction band at the conduction band 
> minima.
> Regards,
> Anshu Gaur

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