[gpaw-users] Zr atom fail to converge

[Jakob Blomqvist]

Yes. It would seem that the likelihood of success in this case is very 
small. I tried to change mixer ever so slightly and suddenly it would 
fail to find a converged state. I also tried to use a self generated 
basis "basis -t dzp Zr --lpol=1" but that didn't converge either.
Will try to change smearing though.

/J

Jakob Blomquist
Assistant Professor
Dep. of Material Science
IMP, School of Technology
Malmo University
SWEDEN
+46(0)40 6657751
jakob.blomqvist at mah.se

On 09/10/2013 12:55 PM, Ask Hjorth Larsen wrote:
> Hello
>
> Applying a small Fermi temperature (0.01 eV) can also sometimes help,
> for reasons not entirely logical.
>
> Note that some atoms cannot be converged with integer occupations
> (e.g. spin-paired Fe with LDA) since one electron can be put either in
> s or d with the consequence that the state's eigenvalue increases
> beyond that of the alternative angular momentum channel.  So in some
> cases eternal jumping back and forth would occur.
>
> However this does not appear to be the case for Zr, then.
>
> Regards
> Ask
>
> 2013/9/9 Jakob Blomqvist <jakob.blomqvist at mah.se>:
>> please find attached txt-file from the calculation.
>>
>> /J
>>
>>
>> Jakob Blomquist
>> Assistant Professor
>> Dep. of Material Science
>> IMP, School of Technology
>> Malmo University
>> SWEDEN
>> +46(0)40 6657751
>> jakob.blomqvist at mah.se
>>
>> On 09/09/2013 01:44 AM, Ask Hjorth Larsen wrote:
>>> logfile?
>>>
>>> 2013/9/8 Jakob Blomqvist <jakob.blomqvist at mah.se>:
>>>> Dear list
>>>>
>>>> My system is Ubuntu 12.04 on AMD opeteron interlagos machines.
>>>> I have gpaw rev 0.9.1.10646; gpaw-setups-0.9.9672
>>>> Python 2.7; ASE 3.8.0.3354; numpy 1.7.0;
>>>>
>>>> I have trouble converging a singe spin polarized Zr atom in PW mode.
>>>> I have tried 'rmm-diis' with a range of mixer options but that didn't
>>>> work,
>>>> and 'cg' (see below) doesn't converge either.
>>>> Any ideas?
>>>>
>>>> ******
>>>> from ase import Atoms, Atom
>>>> from ase.parallel import parprint
>>>> from gpaw import GPAW, PW, MixerDif
>>>>
>>>> zr = Atoms([Atom('Zr', [5.,5.,5.])], cell=(9.8,9.9,10.0))
>>>>
>>>> calc = GPAW(txt='Zr_atom.txt',
>>>>               hund=True,
>>>>               maxiter=200,
>>>>               eigensolver='cg',
>>>>               kpts=(1,1,1),I
>>>>               mode=PW(700),
>>>>               mixer=MixerDif(beta=0.05,nmaxold=5,weight=70.),
>>>>               xc='PBE')
>>>>
>>>> zr.set_calculator(calc)
>>>> E = zr.get_potential_energy()
>>>> parprint('Total Energy = %3.7f' %(E))
>>>> ******
>>>>
>>>> --
>>>> Jakob Blomquist
>>>> Assistant Professor
>>>> Dep. of Material Science
>>>> IMP, School of Technology
>>>> Malmo University
>>>> SWEDEN
>>>> +46(0)40 6657751
>>>> jakob.blomqvist at mah.se
>>>>
>>>>
>>>> _______________________________________________
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>>
>>
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