RWIGS value for magnetic Fe
Posted: Tue Apr 07, 2009 4:47 am
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?
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?