[Pw_forum] About spin
oulihui666 at 126.com
Sat Jan 19 12:38:25 CET 2008
Dear pwscf users,
I want to ask a question, when I calculate with pw.x, I use the choice of about spin, that is to say, nspin=2, so I will specify the starting_magnetization. I check the email list, and I find that total_magnetization=(number of unpaired electrons)/(total numbers of electrons), starting_magnetization is the initial value of it. For example, when the system contains Pt, O, H atoms, I specify starting_magnetization=0.2 for Pt atom, starting_magnetization=0.5 for O atom, starting_magnetization=1.0 for H atom. Is it correct and appropriate about my settings?
Thanks in advance
PH.D Candidate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University,430072,Hubei Province,China
E-mail:oulihui666 at 126.com
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