G0W0 calculations stopped

[fakir_chand1]

The calculations stopped and software asked us to report it to developers.
Kind regards

[zahedzx]

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