[gpaw-users] Zr atom fail to converge

[Jakob Blomqvist]

Never mind! After changing to basis='dzp' it suddenly worked.

/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 09:10 AM, Jakob Blomqvist wrote:
> 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
>>>
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
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>