[DFTB-Plus-User] dftb calculations of magnetic properties

[Bálint Aradi]

On 04/16/2012 09:17 AM, malahmer at umbb.dz wrote:
> Dear all:
> i would study the magnetic properties of C doped ZnO with DFTB+ code. i have learned in the manual how to do this kid of calculations but this has not help me. so in other DFT code ( i use also espresso ) there is no problems to set ferromagnetic and antiferromagnetic states and to do the calculations. but with DFTB+ i don't know hos to to do this, my supercell contain 72 atoms ( 36 Zn 35 O 1 C)
> so please if any one can give a help.

 You can specify the initial spinconfiguration using the InitialSpins
directive.

  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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