[gpaw-users] Calculations in LCAO mode

[Ask Hjorth Larsen]

Hi

On Thu, 23 Feb 2012, Ulrik Grønbjerg wrote:

> Yes, it works when I set it at the time of submission/execution, so it is only a matter of convenience.
> 
> Unfortunately, some problems have come up with regard to convergence of the SCF-cycle. I use the mixer that is suggested
> for metallic systems and the strict convergence criterion for the Poissonsolver that is suggested here:
> https://wiki.fysik.dtu.dk/gpaw/documentation/convergence/convergence.html?highlight=convergence%20issue
> 
> The first calculation on the clean metal-slab converges after a little more than 100 iterations, but the slabs with
> adsorbates fail to converge in 120 iterations. Are there any other "tricks" I can try to improve the convergence in LCAO
> mode?
> 
> Best wishes
> Ulrik

If you send the GPAW text file we can have a look.

Regards
Ask