[gpaw-users] Poor convergence with PBEsol

[Rasmus Karlsson]

Hi!

I'm using gpaw 0.9.1.10258 and ase 3.8.0.3237 with the 0.8 setups. It's 
been bugging me that I am unable to converge PBEsol calculations with 
the RMM-DIIS eigensolver. It usually works with CG, but sometimes only 
after tinkering with mixer parameters. It's usually no problem to 
converge the same system (such as rutile TiO2) with PBE and RMM-DIIS. Is 
PBEsol generally problematic for RMM-DIIS, or does anyone have any idea 
for things I could try to help convergence?

Thanks,
Rasmus

-- 
Rasmus Karlsson, PhD student
Applied Electrochemistry
School of Chemical Science and Engineering
KTH Royal Institute of Technology
SE-100 44 Stockholm
Sweden