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QuantumATK => General Questions and Answers => Topic started by: Om Prakash Upadhyay on November 15, 2016, 12:00

Title: DFT for Magnetism
Post by: Om Prakash Upadhyay on November 15, 2016, 12:00

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

Title: Re: DFT for Magnetism
Post by: zh on November 15, 2016, 12:23

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.

Title: Re: DFT for Magnetism
Post by: Om Prakash Upadhyay on November 15, 2016, 12:31

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

Title: Re: DFT for Magnetism
Post by: Petr Khomyakov on November 17, 2016, 13:20

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.