[QE-users] Effective mass and the unit of k

[Ramesh Kumar Kamadurai]

Dear Jiale Shen
If i understand your question correctly you are asking why the following
k-point values neither matches 1/A nor 2*pi/A. ?
k-vaspkit k-vasprun.xml k-QE 1/A 2pi/A ? 0 0 0 0.019 0.00302 0.0174 0.038
0.00605 0.0347 0.05699 0.00907 0.0521 0.07599 0.01209 0.0694 0.09499
0.01512 0.0868 0.11399 0.01814 0.1042 0.13299 0.02117 0.1215 0.15198
0.02419 0.1389 0.17098 0.02721 0.1562 0.18998 0.03024 0.1736 0.20898
0.03326 0.191 0.22798 0.03628 0.2083 0.24697 0.03931 0.2257 0.26597 0.04233
0.243.
 check your  scf input file whether atom positions are given in
cartesian coordinates. If this is correct then what you have here in the
3rd column is the magnitude of the k-vector given in 1/A units and not
necessarily the same as your first column. If you have used the atom
positions of both VASP and QE using the same units then these k-points will
match.
Regards
Ramesh Kumar
Assistant Professor
GITAM University, India
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