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

[jiale shen]

Thank you very much for solving my confusion. I'm really using a Cartesian coordinate system. Thank you!!!

发件人: Ramesh Kumar Kamadurai<mailto:rkamadur at gitam.edu>
发送时间: 2023年4月19日 2:22
收件人: Quantum ESPRESSO users Forum<mailto:users at lists.quantum-espresso.org>; shenjiale618 at outlook.com<mailto:shenjiale618 at outlook.com>
主题: Re: [QE-users] Effective mass and the unit of k

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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