%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from d_matrix : error # 2 D_S (l=3) for this symmetry operation is not orthogonal %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I did not manage to reproduce your error with a reduced cutoff and k-points, please provide also the output files.
kind regards -- Lorenzo Paulatto - Paris _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
