[gpaw-users] problems with Pt atom

[Henrik Oberg]

Hi,

thanks a lot for the help. I was unaware of this so thanks for letting  
me know.

Best regards

Henrik




On 03 7, 13, at 2:20 PM, Marcin Dulak wrote:

> Hi,
>
> GGA is unable to describe many isolated metal atoms correctly, see:
> http://dx.doi.org/10.1016/S0009-2614(96)01449-2
> 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
>
> ***********************************

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