[DFTB-Plus-User] problem with spin constants and magnetic properties calculations

[Bálint Aradi]

> i have tried to run calculations on magnetic peoperties of ZnO doped C supercell. i have tried to use initial spins command but this don't work. the code always print a message error and stop.
> the code ask to define the spin parameters and consatants  for the Zn O and C atoms
> however i don't know where i can find these parameters so i would ask if any one have an idea on this problem
> best regards

 They must be calculated using atomic codes, by using the basis sets as
defined in the SK-files. I'll try to do that for Zn this week and send
you the results.

  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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