[Pw_forum] magnetic moments vs type of run?
Jaret Qi
jaretqi at yahoo.com
Fri Mar 11 19:28:21 CET 2016
Hello QE users,I need to know what is the difference between the values of magnetic moments calculating in the last step of relaxation using "relax" or "scf" and when I use projwfc.x?From "scf" run, in the last step I got this:atomic mag. moment = 3.725538But from pdos run using projwfc.x, I got this: Atom # 29: total charge = 14.1859, s = 2.3272, p = 6.7980, d = 5.0606,
spin up = 9.0799, s = 1.2038, p = 3.4309, d = 4.4452,
spin down = 5.1060, s = 1.1235, p = 3.3671, d = 0.6155,
polarization = 3.9739, s = 0.0803, p = 0.0638, d = 3.8297,
Thank youJaretASU
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