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InDivisual magnetic moment
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Topic: InDivisual magnetic moment (Read 2654 times)
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bina
Heavy QuantumATK user
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InDivisual magnetic moment
«
on:
March 20, 2015, 06:36 »
Dear Sir,
I have calculated total magnetic moment of heusler alloy but it also important to find the individual contribution of the each atomic moment.
so please suggest me how i can find the magnetic moment of individual atoms.
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Umberto Martinez
Supreme QuantumATK Wizard
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Re: InDivisual magnetic moment
«
Reply #1 on:
March 20, 2015, 11:18 »
You can do it by analyzing your Mulliken population.
See the
MullikenPopulation
entry in the reference manual, the
Semicore pseudopotential for vanadium
tutorial and search through the Forum.
Also, you can try the attached script.
Note that the total magnetic moment calculated from the electron density (your previous post) and the Mulliken population can be slightly different.
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Last Edit: March 20, 2015, 14:15 by Umberto Martinez
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