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

[Marcin Dulak]

Hi,

better avoid fractional occupancies.
I believe 
(https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2011-October/001068.html)
that in tricky cases, one usually, with a bit of luck, can converge the 
system by getting rid of DIIS history as much as possible, and reducing 
mixing parameter.
The question remains if one gets really the desired electronic 
configuration, but there is at least a starting point.
I attach a working script.
By they way, getting rid of DIIS completely is not implemented in GPAW, 
but i have a version (quite easy to modify) which does that.
I will make a commit when get some more experience about the usefulness 
of getting rid of DIIS completely.

Best regards,

Marcin

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


-- 
***********************************
 
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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