On Wed, 2 Apr 2008, Jiaye, Li wrote: | 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?
Yes it is | ps. I performed calculations with Pt metal, SpinPolarized flag was set | .true. The spin value you get does not look much like that of neither Pt, nor metal. The fact it is very close to integer implies that you have a system of discrete levels, not smooth electron bands. This is because either your interatomic distance (lattice constant) is too large (as Siesta takes by default, if you explicitly defined none), or(and) you took just single k-point (as Siesta takes by default, if you explicitly defined none). The fact that it is odd (and Pt has Z=78) implies that you have an odd number of electrons in your system, that means that you either made an error in the Z value, or introduced an ionicity (charged cell). Check you Qup and Qdown values separately, if they make sense. Best regards, Andrei +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------ http://www.home.uni-osnabrueck.de/apostnik/ --+
