[gpaw-users] Ni in a box doesn't convergence and spin-polarized set-up

[Jess Wellendorff]

Hi Nichols,

atomic Ni can be really hard to converge.
I have managed to get it to converge reasonably well using
a non-cubic cell and translating it away from its "centered" position:

h = 0.13
gpts= 116
ni = Atoms('Niø)
ni.set_cell([h*gpts, h*(gpts-4), h*(gpts+4)])
ni.center()
ni.translate([2.*h/5,2.*h/5,2.*h/5])

still, i need around 600 scf iterations to converge
the electronic structure with the GPAW setting

convergence = {'energy':1.e-4, 'eigenstates':1.e-6, 'density':1.e-3}

The density seems to be the hardest quantity to converge....

- Jess Wellendorff

On 12/12/2011 10:49 AM, Nichols A. Romero wrote:
> Hi,
>
> Two related questions:
> 1. We tried to converge a Ni atom in a box and tried every combination
>     of parameters we could think of, but we never got it to converge.
>     Can someone send me an input file that works for an isolated Ni atom?
>
> 2. Can the set-up generator created a set-up based on a spin-polarized
>     configuration (instead of spin-paired)? I modified the default value
>     of spinpol in aeatom.py (AllElectronAtom constructor), but it still
>     didn't seem to work.
>
> Thanks,
>
> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
>
>
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