[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.
Regards,
Anshu Gaur
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