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

malahmer at umbb.dz malahmer at umbb.dz
Mon Apr 16 09:17:38 CEST 2012


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.
best regards  


More information about the DFTB-Plus-User mailing list