[Pw_forum] I wnat to ask how to use the code" projectwfc.x" output to calculation magnetic moment ?
giannozz at nest.sns.it
Mon Mar 17 18:28:55 CET 2008
r95222066 at ntu.edu.tw wrote:
> (1) What is the difference between "total magnetization" and "absolute
> magnetization " ?
> Atom # 7: total charge = 4.5666, s, p, d, f = 0.2746 0.8320 3.4600
> spin up = 2.9932, s, p, d, f = 0.1447 0.4269 2.4216
> spin down = 1.5733, s, p, d, f = 0.1299 0.4051 1.0383
> polarization = 1.4199, s, p, d, f = 0.0148 0.0218 1.3833
> (2) how do I calculate the atom 7 d-orbital part magnetic moment of
> spin up and spin down ?
what do you want to know that is not written above?
> (3) What is the physical meaning of Lowdin Charges ?
the same as for Mulliken charges: an attempt to define the amount
of charge pertaining to a given atom in a molecule or solid
> Why use this physical quantity for spin-polarization calculation ?
why not? if you do not like them, don't use them
Paolo Giannozzi, Democritos and University of Udine, Italy
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