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

[Ramesh Kumar Kamadurai via users]

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

[Kazume NISHIDATE]

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 describing how to calculate the Si 
band in QE. It’s a good video, I like it.

https://youtu.be/OWjSAMA0RYg


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

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

[Paolo Giannozzi]

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 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 the 
first column obtained by bands. x? "CELL_PARAMETERS (angstrom)" set in 
my input file.Any procedure on QE calculate the effective mass of 3D 
system?**


--


Best Regards
Jiale Shen
Ph.D. Student**

Beijing Institute of Technology

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发送



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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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[QE-users] Effective mass and the unit of k

[jiale shen]

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 the first column obtained by 
bands. x? "CELL_PARAMETERS (angstrom)" set in my input file. Any procedure on 
QE calculate the effective mass of 3D system?
--

Best Regards
Jiale Shen
Ph.D. Student
Beijing Institute of Technology

从 Windows 版邮件发送

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