Hello James, it simply means that, after the filling of the spin-UP and spin-DOWN SCF band structures, it appears that there is 1.000035 electron more in the spin-UP one.
I suppose that we may called it "unpaired electrons".... Best regards, Simon > Dear Users > > This is the copied line from the output file of siesta: > > *siesta: Total spin polarization (Qup-Qdown) = 1.000035* > > What does "Qup-Qdown' mean? 1.000035 is the value of unpaired electrons? > Thanks in advance! > > ps. I performed calculations with Pt metal, SpinPolarized flag was set > .true. > > -- > Sincerely > > James Li >
