QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bina on March 20, 2015, 06:36

Title: InDivisual magnetic moment
Post by: bina on March 20, 2015, 06:36

Dear Sir,

I have calculated total magnetic moment of heusler alloy but it also important to find the individual contribution of the each atomic moment.
so please suggest me how i can find the  magnetic moment of  individual atoms. 

Title: Re: InDivisual magnetic moment
Post by: Umberto Martinez on March 20, 2015, 11:18

You can do it by analyzing your Mulliken population.
See the MullikenPopulation (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.mullikenpopulation.html) entry in the reference manual, the Semicore pseudopotential for vanadium (http://quantumwise.com/publications/tutorials/item/501-semicore-pseudopotential-for-vanadium) tutorial and search through the Forum.

Also, you can try the attached script.
Note that the total magnetic moment calculated from the electron density (your previous post) and the Mulliken population can be slightly different.