[gpaw-users] Convergence of eigenstate and density

[Jess Wellendorff]

ok, but are you sure you are actually converging the unoccupied states? 
(perhaps a stupid question)

Jess

Den 30-04-2011 12:26, Jun Yan skrev:
> Hi, Jess,
>
>      I did that, its just I am not sure whether I can lower the
> convergence criteria for eigenstate to as low as 1e-5. It would be much
> better if the occupied states are converged with high criteria and
> unoccupied ones can choose low criteria.
>
> All the best,
> Jun
>
> Jess Wellendorff wrote:
>> Hi jun,
>>
>> I do not know about the interpretation of the convergence for
>> eigenstates vs. density you observe, but I do know that it is easy to
>> change the convergence criteria:
>> ********
>> conv = {'eigenstates':1.e-5, 'density':1.e-4, 'energy':1.e-4}
>> calc = GPAW(....., convergence=conv, .......)
>> ********
>> where any of the arguments to 'convergence' may be left out (leaving
>> it to default value).
>> It appears to me that your calculation has definately converged in
>> terms of electronic structure, but for some reason this happens for a
>> changes in the eigenstates larger than the default criterion for
>> convergence.
>>
>> cheers,
>> Jess W.
>>
>> Den 30-04-2011 11:31, Jun Yan skrev:
>>> Hi, developers,
>>>
>>>        What does it mean if the density is converged while the eigenstate
>>> can't converge, as shown in the following ?  The default convergence
>>> criterion is   'density': 1.0e-4, 'eigenstates': 1.0e-9. Can I change
>>> the convergence of eigenstate to 1e-4 ? The system here is Al on Si
>>> surface, with 80 occupied and 180 unoccupied bands using rmm-dis
>>> eigensolver. The mixing is mixer=Mixer(0.05, 5, weight=100.0) and dzp
>>> basis is used  for initialization of orbitals. It takes around 40 scf
>>> steps to converge using the default criterion for eigensolver CG
>>> although takes much longer time. This is to test whether rmmdis is able
>>> to get reasonable unoccupied bands compared to CG, but the scf step can
>>> never converge...
>>>
>>> All the best,
>>> Jun
>>>
>>> iter: 450  06:45:14  -5.3   -7.7     -223.31010   1      1
>>> iter: 451  06:48:26  -5.3   -7.9     -223.31010   1      1
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>>> iter: 500  09:25:54  -5.3   -7.9     -223.31010   1      1
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