QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tigeryzz on June 3, 2009, 03:44

Title: how to get the spin moment?
Post by: tigeryzz on June 3, 2009, 03:44

Hi, when I run a spin calculation, i can set the initial spin, but how to get the final magnetic moment?
by using the calculateElectrostaticDifferencePotential ? or other methods?
Thank you!

Title: Re: how to get the spin moment?
Post by: Nordland on June 3, 2009, 07:03

You can do it by calculating the mulliken popupolation and do a little algebra on these numbers.