internal error in: mkpoints_change.F at line: 786

[sergey_lisenkov1]

Hello,

I'm doing Berry Phase calculations. KPOINTS file is:

K-Spacing Value to Generate K-Mesh: 0.020
0
G
9 3 6
0.0 0.0 0.0

When I run it, I get the following message:

FFT: planning ...
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: mkpoints_change.F at line: 786 |
| |
| internal error in GENERATE_KPOINTS_TRANS: number of G-vector |
| changed in star 50648 50646 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------

If I change KPOINTS to:

K-Spacing Value to Generate K-Mesh: 0.030
0
Gamma
6 2 4
0.0 0.0 0.0

it does work. It seems odd k-points are not working out. Is there a solution?

Thanks.

[alexey.tal]

Hi,

Please provide all the files according to the forum guidelines.

[sergey_lisenkov1]

Sorry, forgot about it.

here are the files used.

[alexey.tal]

Hi,

Thank you for reporting this issue to us. Indeed, it does look like a bug.
While we are wokring on fixing it, you can circumvent this bug by running your calculations with a reduced symmetry ISYM=0 or ISYM=-1.