[Pw_forum] Absolute magnetization and Total magnatization

[Paolo Giannozzi]

nazari at iasbs.ac.ir wrote:

> Spin polarized calculation of pt4 cluster with Td symmetry with 
> Nalpha-Nbeta = 2 gives Total magnatization  2 and Absolute 
> magnetization equal to 3. [...]
> How we can interperate the Absolute magnetization equal 3.

integrated polarization: 2.5 electrons up, 0.5 electrons down

> Is it correct?

"correct" in the sense that the calculation is correctly
performed? liklely it is

"correct" in the sense that the result is close to physical
reality? hard to say, especially with spin-polarized DFT ...

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy