SCF not converging for Bands

4 views
Skip to first unread message

KK M

unread,
May 13, 2025, 4:51:56 AMMay 13
to QuantumEspresso
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
Reply all
Reply to author
Forward
0 new messages