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Author Topic: Magnetic moment from mulliken population  (Read 3303 times)

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Offline Om Prakash Upadhyay

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Magnetic moment from mulliken population
« 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................
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Offline Om Prakash Upadhyay

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Re: Magnetic moment from mulliken population
« Reply #1 on: October 6, 2016, 10:11 »
anyone reply plez.......
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Offline Jess Wellendorff

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Re: Magnetic moment from mulliken population
« Reply #2 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
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Offline Jess Wellendorff

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Re: Magnetic moment from mulliken population
« Reply #3 on: October 6, 2016, 11:18 »
Slight mistake in the script. New one attached.
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