[DFTB-Plus-User] Spin constants for fluorine and cobalt

[paupitz at rc.unesp.br]

Thank you for your answer,

regarding the SK-files used:

- in the case of fluorine I am using pbc-0-3 files

- in the case of cobalt, it seems to me that there is no
  properly tested sk-files set. For this reason I am using
  trans3d in my initial tests, even though I am not sure
  about their suitability for the systems I am interested.

Best regards,
Ricardo


> On 11/16/2013 07:44 PM, paupitz at rc.unesp.br wrote:
>> Dear dftb+ users,
>>
>> I am facing some difficulties with spin polarised calculations. I need
>> to
>> make some MD simulations for F atoms reacting with graphene membranes
>> and
>> others with Cobalt atoms on graphene as well. These simulations should
>> be
>> done considering spin polarisation, but
>> I am not able to find spin parameters and spin constants for fluorine
>> and
>> cobalt atoms. Could someone indicate to me where I can find these ?
>
> Best, it can be delivered by the person generating the SK-files you use.
> (Which SK-files do you use?) Otherwise, you can try to calculate it
> yourself using any ab initio atom code, although you may have slight
> differences due to differences in the basis.
>
>   Best regards,
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
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---------------------------------------------
Prof. Dr. Ricardo Paupitz B. dos Santos
IGCE - Unesp - Universidade Estadual Paulista
Departamento de Física
Av. 24-A n. 1515 Bela Vista
Rio Claro - SP
CEP 13506-900
Rio Claro (SP), Brasil
Phone: +55-19-3526 9156
---------------------------------------------