[gpaw-users] Convergence

[Jess Wellendorff Pedersen]

Hi Samira,

just a few suggestions/questions:

1) did you try the default rmm-diis eigensolver?
2) I can see from your script that you are not really setting the 
density mixing to something non-default, even though it appears you 
intend to.
Perhaps something like
mixer=Mixer(0.05, 5, weight=100.0)
calc = GPAW(....., mixer=mixer, .......)
would be worth a try.
3) Or how about trying a different density mixer, like MixerSum, which 
can be favorable for spin-polarized systems:
mixer=MixerSum(0.05, 5, weight=100.0)
calc = GPAW(....., mixer=mixer, .......)

cheers,
Jess

Samira Siahrostami wrote:
> To whom it may concern,
>
> I am doing some calculations on TiO2 surface with just one OH adsorbed 
> on the surface. The problem is it stops in the second cycle of 
> iteration and after 50 hours. It does not converge at all. For your 
> information, I am using the new set up for Ti too. I have attached the 
> script and the output file.
>
> I would be appreciated if you could give me a suggestion.
>
> Best regards,
>
> Samira
> ------------------------------------------------------------------------
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users

-- 
Jess Wellendorff Pedersen

ph.d student
Center for Atomic-scale Materials Design (CAMD)
Department of Physics
Technical University of Denmark (DTU)