[DFTB-Plus-User] spin orbit constants

[Ben Hourahine]

Hello Ali,

The Herman-Skillman values for Co the 3d8 4s1 configuration are given in:

DOI: http://dx.doi.org/10.1103/PhysRevB.53.6442

Oddly this paper suggests there should be an enhancement of the values
on going from an isolated atom to condensed phases. Which system are you
trying to model?

Regards

Ben

On 02/06/14 12:23, Ali Sebetci wrote:
> 
> Hi, 
> 
> How to find the spin orbit constants of Cobalt for the trans3d-0-1 Slater-Koster file? How to get the total magnetic moment from the output files for a spin-orbit coupling included calculation?
> 
> Regards,
> 
> Ali 
> 
> 
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> 

-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263