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KPOINT_IN_FULL_GRID (Absorption Spectra Calculation for hBN)
Posted: Sun Dec 15, 2024 3:43 pm
by idan_haritan
Dear VASP Team,
I have encountered a bug while calculating the absorption spectra for hexagonal BN.
The system is based on a 6x6x1 supercell (POSCAR attached), on top of which I am calculating a k-point mesh grid.
The issue:
• I am using the HSE06 functional.
• I am performing a TDDFT calculation using the WAVECAR and WAVEDER files from a previous VASP job (that calculates the unoccupied states of the system) - INCAR attached.
• The previous job, which calculates the unoccupied states, runs successfully.
• The calculation fails when I use a 2x2x1 Monkhorst-Pack grid in the KPOINTS file.
• However, when I run the same calculation with a 3x3x1 Monkhorst-Pack grid, the error does not occur.
The calculation fails with the following error message:
vasp_bug.png
VASP Version and Environment:
• I am using VASP version 6.4.3 on Rocky Linux.
• My setup includes a Xeon 6338 node with 128 threads and 512 GB RAM
• For this specific job I am using 23 threads and a RAM of 224280M.
Files for Reproducibility:
Please find attached a minimal set of input files and relevant outputs.
Re: KPOINT_IN_FULL_GRID (Absorption Spectra Calculation for hBN)
Posted: Mon Dec 16, 2024 2:05 pm
by merzuk.kaltak
Dear idhan_haritan,
I was able to reproduce the error. Also, the error message is misguiding and slightly confusing,
because the actual error/warning is printed to stdout before the Bug message reading
Code: Select all
| Your generating k-point grid is not commensurate with the symmetry |
| of the lattice. This can cause slow convergence with respect to |
| k-points for HF-type calculations. |
| Suggested SOLUTIONS: |
| ) If not already the case, use automatic k-point generation, |
| ) and/or shift your grid to Gamma (G) (e.g. required for |
| hexagonal, fcc, and fcc-orthorhombic lattices). |
| ) and/or set KBLOWUP = .FALSE. |
| |
As proposed, I have redone the calculation successfully with a gamma centred k-point mesh.
The warning as well as the Bug-message are then gone.
So, please use a gamma centred k-point mesh.
Re: KPOINT_IN_FULL_GRID (Absorption Spectra Calculation for hBN)
Posted: Tue Dec 17, 2024 7:26 am
by alexey.tal
Dear idhan_haritan,
I would like to add one comment to Merzuk's answer.
If you want to use a shifted k-mesh, you can do it by disabling all the symmetries, i.e., ISYM=-1 in both ground state and BSE/TDHF calculations.