That's how many spin-up electrons than spin-down there are in your system. It seems to me that these figures long after comma should probably be discarded, they must be due to slightly incomplete normalization of the density. Hence, a question to the developers:
Is the above correct & how many significant figures should we keep in this number & how small is the effect of such normalization on the accuracy? 2008/4/2, Jiaye, Li <[EMAIL PROTECTED]>: > > 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 > > > >
