[gpaw-users] problems with Pt atom

[Marcin Dulak]

Hi,

GGA is unable to describe many isolated metal atoms correctly, see:
http://dx.doi.org/10.1016/S0009-2614(96)01449-2 
<http://dx.doi.org/10.1016/S0009-2614%2896%2901449-2>
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2011-December/001171.html
I was never able to converge spin-polarized Pt to the right electronic 
configuration,
but one should be able to get it spherically-symmetric.
With width=0.02 eV and a symmetric, cubic box i'm getting for example 
(new 0.9 setup + cg eigensolver):

  Band   Eigenvalues  Occupancy
    0    -54.69686     2.00000
    1    -54.69686     2.00000
    2    -54.69686     2.00000
    3     -5.14838     1.90501
    4     -5.14838     1.90501
    5     -5.14801     1.90330
    6     -5.14801     1.90330
    7     -5.14801     1.90330
    8     -5.06536     0.48007
    9     -0.57571     0.00000
   10     -0.57571     0.00000
   11     -0.57571     0.00000

Best regards,

Marcin

On 03/05/13 14:59, Henrik Oberg wrote:
> Hi,
>
> I need to calculate the total energy of a Pt atom but run into
> problems. The total energy is fluctuating wildly. Does anyone have any
> experience with metal atoms?
> I use something like the following input:
>
> calc = GPAW(h=0.2, xc='PBE',
>               txt=name + '.txt',
>               stencils=(3, 3),
>               hund=True,
>               poissonsolver=PoissonSolver(eps=1e-12),
>               mixer=mixersum,
>               )
>
>
> and the energy goes like:
>
> ....
> iter: 139  17:11:07  +1.1   -1.2       -2.233481  0      23
> +2.0000
> iter: 140  17:11:28  +1.0   -0.9       -0.800716  0      22
> +2.0000
> iter: 141  17:11:51  -0.0   -1.0       -0.590792  0      26
> +2.0000
> iter: 142  17:12:11  -0.2   -1.1       -0.848061  0      22
> +2.0000
> iter: 143  17:12:35  +1.9   -1.1      -10.409903  0      26
> +2.0000
> iter: 144  17:12:57  -0.0   -0.8        0.267276  0      25
> +2.0000
> iter: 145  17:13:14  -0.2   -1.3       -0.758502  0      17
> +2.0000
> iter: 146  17:13:32  -0.9   -1.2       -0.888202  0      18
> +2.0000
> iter: 147  17:13:51  -1.1   -1.1       -0.998467  0      21
> +2.0000
> iter: 148  17:14:11  -1.2   -1.1       -0.881081  0      21
> +2.0000
> iter: 149  17:14:29  -1.5   -1.1       -0.829883  0      18
> +2.0000
>
>
>
> I have tried different eigensolvers, different mixervalues etc
> according to the covergence issues site...
>
> Any suggestions?
>
> Thanks in advance!
>
> Henrik Öberg
> _______________________________________________
> 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

***********************************

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20130307/d21668ab/attachment.html