QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Om Prakash Upadhyay on October 5, 2016, 08:25

Title: Magnetic moment from mulliken population
Post by: Om Prakash Upadhyay on October 5, 2016, 08:25

Hello........
I want to calculate total magnetic moment from mulliken population from attachment below.
Please suggest me how can I calculate total magnetic momet.............
Thak You in Adance................

Title: Re: Magnetic moment from mulliken population
Post by: Om Prakash Upadhyay on October 6, 2016, 10:11

anyone reply plez.......

Title: Re: Magnetic moment from mulliken population
Post by: Jess Wellendorff on October 6, 2016, 11:17

Looks to me like you are doing it right. I would simple compute the total magnetic moment on a per unit cell basis. Here is how I would do it for e.g. bulk FeS (attached).

Code

Individual magnetic moments
0 2.60320658024
1 2.60320658608
2 -0.00892114965773
3 -0.00892114965761

Total magnetic moment / unit cell
5.188570867

Title: Re: Magnetic moment from mulliken population
Post by: Jess Wellendorff on October 6, 2016, 11:18

Slight mistake in the script. New one attached.