[Pw_forum] Magnetic moment

Sclauzero Gabriele gabriele.sclauzero at mat.ethz.ch
Thu Jul 3 11:52:14 CEST 2014


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
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum


Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch>
www.theory.mat.ethz.ch





More information about the users mailing list