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QuantumATK => General Questions and Answers => Topic started by: jerry on July 24, 2011, 08:13

Title: spin polarized calculation
Post by: jerry on July 24, 2011, 08:13

Dear,
    I want to know how to set up the spin parameters in a spin polarized calculation for a two probe system and the physical meaning of these parameters.
    Thanks a lot!

Title: Re: spin polarized calculation
Post by: zh on July 24, 2011, 17:10

You can refer to the tutorial of Fe/MgO/Fe two-probe system:
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/chap.mgo.para.html
http://www.quantumwise.com/documents/tutorials/latest/Fe-MgO-Fe/index.html/chap.mgo.anti.html

1) The exchange correlation functional should be set as LSDA.PZ or SGGA.PBE.
2) The initial magnetic moment (i.e., initial spin) for the desired atoms should be specified properly.
see http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.initialspin.html

Title: Re: spin polarized calculation
Post by: jerry on July 25, 2011, 03:30

Thank you！ :)