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RWIGS value for magnetic Fe

Posted: Tue Apr 07, 2009 4:47 am
by hcchoi
I am going to calculate the magnetic moment of an Fe bulk using VASP code.

I learned that RWIGS should be set as the covalent radius of Fe atom. But I saw that the covalent radius of Fe is 132pm for low spin and 152pm for high spin.

If I set MAGMOM like 3 or 4, should I set RWIGS = 1.52 then?

RWIGS value for magnetic Fe

Posted: Fri Apr 10, 2009 4:51 am
by hra
Why do you want the magnetic moment inside some arbitrary sphere? You may as well calculate M as a function of R, and choose the value that suits you best ;)