QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on January 20, 2011, 07:44

Title: how to know or print the finally spin of every atom
Post by: njuxyh on January 20, 2011, 07:44

hi, after spin-polarized scf calculation, i want to know the finally spin orientiation of every atom, or the majority spin or some related information,
how to get this information, is there any sample script code here?
thanks a lot

Title: Re: how to know or print the finally spin of every atom
Post by: zh on January 20, 2011, 08:04

From the Mulliken charge population, one can roughly estimate the magnetic moment of each atom.