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General Questions and Answers / How to obtain the magnetic moment per atom in QuantumATK U-2022.12-SP1?
« on: April 24, 2026, 20:53 »
I am using QuantumATK U-2022.12-SP1 (Windows 11). One way to obtain the magnetic moment per atom of a bulk configuration is to use, for example, the LCAO calculator with a norm conserving (NC) pseudopotential and attaching a MullikenPopulation analysis tool. I am not too versed in the physics of obtaining Mulliken populations, but in this version, this tool is not supported for a PAW pseudopotential. Unfortunately, LCAO-NC does not yield good, physical results for the material I am working with (which happens to be a collinear magnetic material, by the way), whereas LCAO-PAW does, so using MullikenPopulation is out of the question.
Searching on the QuantumATK forum, Anders Blom has suggested here that one can use a PlaneWave calculator instead (which fortunately yields the correct band structure for my material, for example), alongside with a BaderCharge analysis tool, which is available for me. However, no further description is given. Therefore, how can I obtain the magnetic moment per atom using the PlaneWave calculator (or a work-around using LCAO-PAW)?
Searching on the QuantumATK forum, Anders Blom has suggested here that one can use a PlaneWave calculator instead (which fortunately yields the correct band structure for my material, for example), alongside with a BaderCharge analysis tool, which is available for me. However, no further description is given. Therefore, how can I obtain the magnetic moment per atom using the PlaneWave calculator (or a work-around using LCAO-PAW)?