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 0.1

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

Dear Jiale Shen, > The unit of vaspkit output k is known to be 1/A, and the unit of > vasprun.xml is 2pi/A. These are vasp specific issue. You can ask it to the vasp developper. I suppose you are not familiar with the band structure calculation. First, you should watch the YouTube video describ

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

Usually k-points in band plots are in 2\pi/a units On 23/03/2023 18:54, jiale shen wrote: You don't often get email from shenjiale...@outlook.com. Learn why this is important Dear QE users: I want to fit the bandstructure data

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

Dear QE users: I want to fit the bandstructure data calculated by qe6.6 to obtain the effective mass. We used the bands. x module to obtain the band.dat.gnu. What is the unit of the first column k? For example, the first column unit given by vaspkit is 1/A. Does anyone know the exact unit of th