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:[email protected]> 发送时间: 2023年4月19日 2:22 收件人: Quantum ESPRESSO users Forum<mailto:[email protected]>; [email protected]<mailto:[email protected]> 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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