Hi,all
I use the siesta to calculate the spin polarizaiton of a Ti doped system
without magnetic materials. When no spin-polarized, the total energy is
-9276.290371 eV; while adding the spin polarizaiton, the total energy is
-9279.474363 eV, and it shows "Total spin polarization (Qup-Qdown) =
4.000000" in the output file. My question are :1. Do the calcaluted total
energy trend is right, adding the spin polarization causing the absolute value
bigger? 2. Is it possible that Qup-Qdown value is "4"? 3. Which unit is the
"Total spin polarization"?
Best Wishes!
Shi
2012.4.6
