I'd ask, which value of total spin magnetic moment in uB is correct, in the *.out file or on the screen. Why the last one is two times bigger?
AK
Page: [1]
Re: Dr.Sci( No.1 )
Date: 2011/05/04 20:22
Name: T. Ozaki
Hi,
"Total spin S " given in the *.out is the expectation value of spin operators (Sz for the case of collinear). Thus, it should be half of that shown in the screen.