[Pw_forum] The GaAs band structure problem

[evan]

Hello, Stefano

Thank you for your sharp and immediate reply for my question.

So, can you show me how to specify the coordinates of X point (and other points) in brillouin zone of bcc lattice structure (GaAs crystal), and obtain the correct band structure of GaAs. I write the k points (in unit of 2pi/a) from the website:

http://cms.mpi.univie.ac.at/vasp/guide/node56.html

Thank you again.

Evan







At 2016-08-02 18:34:15, "stefano de gironcoli" <degironc at sissa.it> wrote:

This is hardly surprising since X and Gamma are equivalent in your cell

stefano

On 02/08/2016 12:28, evan wrote:


Hello, everyone

I am studying the band structure of GaAs, but the results show that the band gap occurs at G and X points simultaneously, this is puzzled me. The input files and results are attached, you can show what is wrong in the input file.

Your suggestions are appreciated.

Yours sincerely

Evan

USC, China 





 




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