[Pw_forum] magnetization and lowdin charges

[Hande Ustunel]

Dear pwscf users,

I have a question concerning Lowdin analysis and the total magnetic
moment. I read on the archives of the forum that one can obtain the
polarization on each individiual atom by running projwfc.x and the
reported polarization should be the magnetic moment on each atom. I
was wondering how, in this case, the units work. Reading the forum I
got the impression that polarization should directly give the
magnetization (in Bohr magneton) without any unit conversion. (
Reading the code, it looks like the differences between up and down
densities is multiplied by something like a volume (I think) to get
the magnetization. ) If that is the case, then if I add up all the
polarizations in the output of the Lowdin analysis, I should more or
less get the "total magnetization" reported by the spin-polarized
output of pw.x. Same argument should also apply to "absolute
magnetization". It turns out for me that the sum does add up to the
total and abs magnetizations in one of my calculations and it doesn't
in two others. It's either the one that works that is just a fluke or
there is a unit conversion issue that I couldn't see from the code or
the archives. I hope I've made it clear enough. Thank you very much in
advance for any help.

Best regards,
Hande

-- 
Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande