DFT for Magnetism

[Om Prakash Upadhyay]

hello..............
how can we calculate eergy difference between ferromagnetic and antiferromagetic configuration from DFT?
Reply plez............................

[zh]

You have to perform the calculations for the ferromagnetic and antiferromagnetic configurations, respectively. From the total energies of two magnetic configurations, you can know the energy difference of two configurations.

[Om Prakash Upadhyay]

thnks for reply...
       how can we perform  the calculations for the ferromagnetic and antiferromagnetic configurations?
For example for SnMnCrO2.........

[Petr Khomyakov]

You have to do spin-polarized calculations to study ferromagnetic and antiferromagnetic states of your system of interest. For bulk SnMnCrO2, you should do bulk calculations, using a spin-polarized density functional such as SGGA and LSDA.

For the self-consistent DFT calculation to converge to ferromagnetic or antiferromagnetic state, it would be a good idea to set the InitialSpin. This can be done by setting an initial spin configuration for each atom in the Initial State in the Scripter, see more details on InitialSpin at http://docs.quantumwise.com/manuals/Types/InitialSpin/InitialSpin.html#initialspin-c.

As an example of setting the InitialSpin, you may have a look at http://docs.quantumwise.com/tutorials/fe_mgo_fe/fe_mgo_fe.html.