magnetic moment optimization
Posted: Fri Oct 27, 2006 9:46 am
Hi,
I am doing cluster calculation consisting of Transition metal atom & Silicon atom.
I did spin polarize calculation. I got a value of magnetic moment.
But I am not sure wheather the moments are optimized or not. The magnetic moment of my system mainly comes from the TM. To optimize th moment I mean to find out the the spin configuration of the TM for which my system will have minimum energy.
Is it possible in VASP ? What should I do for this?
Thanking You.
I am doing cluster calculation consisting of Transition metal atom & Silicon atom.
I did spin polarize calculation. I got a value of magnetic moment.
But I am not sure wheather the moments are optimized or not. The magnetic moment of my system mainly comes from the TM. To optimize th moment I mean to find out the the spin configuration of the TM for which my system will have minimum energy.
Is it possible in VASP ? What should I do for this?
Thanking You.