Dear all,
I am facing scf convergence problem while doing a calculation on a slab
interface by using esm_bc=bc2 .The scf does not converge after 100
iteration .I have given 14 angstrom vacuum in my slab. Here I am providing
my input file details. Kindly correct me if something needs to be changed .
Dear Paresh,
Basically, the ESM method is completely independent with spin polarization and
LDA+U, you can probably use those switches with the ESM.
Since the convergence problem with the ESM is frequently coming from the atomic
position. Could you attach the whole input file?
Best regards,
M
