[gpaw-users] Zr atom fail to converge

[Ask Hjorth Larsen]

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
>>>
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users