[gpaw-users] Calculations in LCAO mode

[Ulrik Grønbjerg]

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

2012/2/22 Ask Hjorth Larsen <askhl at fysik.dtu.dk>

> Hi
>
>
> On Wed, 22 Feb 2012, Ulrik Grønbjerg wrote:
>
>  Hi Ask
>>
>> Thanks for your answers, they were very helpful. However, your fix for the
>> fprojectors does not seem to work in version 0.8. I have inserted the
>> lines
>> outside the calculator object, but I get the following error when I try to
>> run it. I ahve attached the script. can you please tell me what I am doing
>> wrong?
>>
>> Best wishes
>> Ulrik
>>
>
> I guess it isn't possible to set fprojectors dynamically after all, due to
> the import order.  We really should get rid of all these global variables
> because they prevent fully scripting things within Python.
>
> (I assume it works normally when using --gpaw=fprojectors=True)
>
> Regards
> Ask
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