D_S (l=2) for this symmetry operation is not orthogonal for QE PDOS but not for DOS?

16 March 2023 1 5K Report

I am running calculations to get the DOS and PDOS of a graphene supercell using Quantum Espresso. I managed to generate a DOS plot but I always get the following error when calculating PDOS plot:

D_S (l=2) for this symmetry operation is not orthogonal

What are the things I can check and modify so the PDOS calculation works as well?

Oscar A. López-Galán

I encountered the same error computing the PDOS. I bypassed the error by setting the variable 'nosym' equal to '.true.' in the &SYSTEM card in both the SCF and NSCF calculations. With this, I was able to get the PDOS data and plot.

This error is attributed to broken symmetry in hexagonal systems, as Paolo Giannozzi said in the pw_forum on narkive.com.

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