[DFTB-Plus-User] spin orbit constants

[Ali Sebetci]

Hi Ben,

Thank you for your response. I am trying to model small clusters.

Ali

On 13 Jun 2014, at 19:37, Ben Hourahine <benjamin.hourahine at strath.ac.uk> wrote:

> 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 
>> 
>> 
>> 
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> 
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