r95222066 at ntu.edu.tw wrote: > (1) What is the difference between "total magnetization" and "absolute > magnetization " ?
explained here: http://www.democritos.it/pipermail/pw_forum/2003-March/000110.html > 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 -- Paolo Giannozzi, Democritos and University of Udine, Italy
