[gpaw-users] Default setups fail for some elements?

[Marcin Dulak]

Hi,

On 07/15/2014 03:09 AM, Tristan Maxson wrote:
> It seems the default setups fail for quite a few elements such as Pt 
> and Cu,
you probably mean fail to converge SCF?
Which version of GPAW are you using?
The latest version has dav as the default eigensolver, one can also use 
RMM_DIIS
with sufficient number of steps. This is described in release notes: 
https://wiki.fysik.dtu.dk/gpaw/devel/releasenotes.html

Best regards,

Marcin

>   and it seems the solution is to use the included non-default setup 
> with 6 less valence electrons.  Can anyone explain why this is needed 
> / the cause so I can try to avoid this in the future?

>   I looked over the documentation and could not find anything over it.
>
> Using gpaw/0.9-9726 if it matters,  thank you.
>
>
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