[Pw_forum] Magnetic moment

[Sclauzero Gabriele]

Dear Manoj,

    The code should give on output exactly what you are searching for. The total magnetization is the integral of (charge_density_up - charge_density_down) in the unit cell. The absolute magnetization is obtained by integrating the absolute value of that difference.

GS


Dear QE users

I am doing some spin polarized calculations. The output itself gives a value for total magnetization and absolute magnetization in  μB/cell. Can I get magnetic moment directly from this value ? Is this value different from magnetic moment obtained by the formula  μ = (Mu-Md), where Mu and Md are no. of electrons in up and down spin states.

Thanks for you attention


Manoj N
Allahabad Uty.
India
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Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
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