G0W0 calculations stopped
Posted: Mon Jun 01, 2026 7:22 am
The calculations stopped and software asked us to report it to developers.
Kind regards
The calculations stopped and software asked us to report it to developers.
Kind regards
Hi,
This issue is caused by not using a Gamma-centered k-point mesh. A similar issue was reported previously at:
viewtopic.php?hilit=kpoint_in_full_grid ... 00d7c20c24
You can find the relevant warning in line 401 of your OUTCAR file:
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.
To resolve this issue, you can either use a Gamma-centered k-point mesh or, if you prefer to use a shifted k-point mesh, disable all symmetries by setting ISYM = -1 in both the ground-state and GW calculations.
Best regards,
Zahed