[gpaw-users] 'TypeError' error in plane-wave mode calculation

[Alfredo Palace Carvalho]

OK. Just for the record, my comparison between gpaw-0.9 and gpaw-0.10 
was made using the same eigensolver 'dav', but without specifying any 
options to it (so, using the defaults of each version, which I assume 
are different).

On 2014-07-17 15:50, Marcin Dulak wrote:
> Hi,
>
> On 07/17/2014 04:31 PM, Alfredo Palace Carvalho wrote:
>> Hi,
>>
>> [wrong thread, but useful answer nevertheless...] :)
>> Thanks. It seems that's it! The timing differences are reasonable.
>> gpaw 0.10 does take a bit more time (the SCF part takes ~ 1.25 x 
>> longer than in gpaw 0.9, and the statistics are not very good (2 
>> calculations of each case)) which may be reasonable.
>> The changes between version 0.10 and 0.9 did seem to have made the 
>> calculations a bit slower for this particular case (I didn't check if 
>> this behavior extends to other different systems) but I wouldn't find 
>> these differences noteworthy, I know that some changes sometimes 
>> worsen some calculations for the benefit of improving a larger number 
>> of others.
> yes, this was the goal for changing the default eigensolver and 
> mixer.
> For me your case makes 28 steps with rmm-diis and 30 with dav (in
> serial), though per scf iterations they will be slower than the old
> rmm-diis.
>
> Best regards,
>
> Marcin