Hi all,
i am doing a band structure calculation for perovskite.
this is first time doing with QE for bands.
1. i did VC-relax, then scf and then NSCF and done DOS. though DOS doesn't look good. might be something wrong. anyway that was OK for the time being. Now i doing band structure.
Q1. I running SCF again for bands. but its not converging now. i tried changing Mixing_beta. but not successful. The SCF accuracy is high
Can anyone suggest clues?
Regards
KKM