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

Anshu Gaur agaur at iitk.ac.in
Mon May 20 03:36:02 CEST 2019

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.


Anshu Gaur

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