Error reading KPOINTS file.The error occurred at line: 87.

[aniket_singha]

Error reading KPOINTS file. |
| The error occurred at line: 87.

I am trying to study defect in 2D structure.
The KPOINTS file is used for pristine Bandstructure calculation and it's doesn't issue any error and provides a successful simulation. But when I use the same KPOINTS file for a structure with a defect, it gives m an error as mentioned above.

The line 87 is nothing but a blank space after explicit KPOINTS.
Even if I remove the blank space and the file has just 86 lines but it still issues the same error.

Please provide me a solution. (All files attached including pristine as well as the defect one)

Thanks.

[aniket_singha]

Expecting a response from your side.

Thanks.

[aniket_singha]

This is related to bandstructure unfolding.

[merzuk.kaltak]

Dear Aniket Singha,
the issue comes from the provided KPOINTS file and the line ISMEAR=-5 in your INCAR.
Note that the tetrahedron method produces other IBKZPT files compared to other smearing methods.
I suggest you either replace the KPOINTS file or use

Code: Select all

ISMEAR=0 ; SIGMA = 0.05 

in your INCAR file.

A final remark is in place here,
It seems you use this tutorial to plot the band structure, since you provide an explicit list of k-points (band structure path) with weight 0 for which you want vasp to evaluate the Kohn-Sham energies.
Since your selected functional does not contain an exact exchange bit, you may also calculate the band structure with the interpolation method in two steps:

• first calculate the ground state WAVECAR of your defect with ICHARG=2
• read in WAVECAR from first step and provide a proper KPOINTS file in line mode with ICHARG=11