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scGW0 caveats

The scGW0 must be used with great caution, in particular, in combination with symmetry. Symmetry is handled in a rather sophisticated manner, specifically, only the minimal number of required combination of $ q$ and $ k$ point is considered. In this case, symmetry must be applied to restore the full star of $ q$. This is done by determining degenerate eigenvalue/eigenvector pairs and restoring their symmetry according to their irreducible representation. Although the procedure is generally rather reliable, it fails to work properly if the degenerate states do not posses eigenvalues that are sufficiently close, due to insufficient convergence in the preceding DFT calculations. States are treated as degenerate if, and only if, their eigenenergies are within 0.01 eV.

For large supercells with low symmetry, we strongly recommend to switch off symmetry.



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