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

[malahmer at umbb.dz]

thank you very much for your help 
best regards

----- Mail d'origine -----
De: Bálint Aradi <balint.aradi at bccms.uni-bremen.de>
À: User list for DFTB+ related questions <dftb-plus-user at dftb-plus.info>
Envoyé: Tue, 29 May 2012 11:19:10 +0100 (CET)
Objet: Re: [DFTB-Plus-User] problem with spin constants and magnetic properties calculations

Dear Malahmer,

On 05/16/2012 07:40 AM, malahmer at umbb.dz wrote:
> Dear all dftb user's
> 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


 All parameters appart of Zn can be found in the manual (take the GGA
values). For Zn, the values are

-0.01680293 -0.01206096 -0.00276457
-0.01206096 -0.02807964 -0.00070132
-0.00276457 -0.00070132 -0.01925085

  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/