Page 1 of 1

Error reading KPOINTS file while performing HSE06 calcualtion

Posted: Mon Jan 27, 2025 9:08 am
by naveen_sharma

Hello, I am doing HSE06 band structure calculation, and this error show up:
Error reading KPOINTS file.
The error occurred at line: 110.

I am not able to understand it as there are only 109 lines in my KPOINT file. Can anyone suggest any solution. I have provided the input files.

Please find files attached here:

HSE_06_BAND_BaSnO_3.rar

Re: Error reading KPOINTS file while performing HSE06 calcualtion

Posted: Mon Jan 27, 2025 11:58 am
by alexey.tal

Dear naveen_sharma,

Thank you for your question.
I see that you are using the tetrahedron method (ISMEAR=-5). If you would like to provide the k-points explicitly you need to provide the list of all tetrahedra in the KPOINTS file.
See the detailed description on our wiki.

Best wishes,
Alexey


Re: Error reading KPOINTS file while performing HSE06 calcualtion

Posted: Tue Jan 28, 2025 4:14 am
by naveen_sharma

Thank you, it worked.